The AFLOW Library of Crystallographic Prototypes

Michael J. Mehla , David Hicksb,c , Cormac Toherb,c , Ohad Levyb,c,d ,

Robert M. Hansone , Gus Hartf , Stefano Curtarolob,g
a
Center for Materials Physics and Technology, Code 6390, U.S. Naval Research Laboratory, Washington DC 20375
b
Center for Materials Genomics, Duke University, Durham, NC 27708, USA
c
Department of Mechanical Engineering and Materials Science, Duke University, Durham NC 27708
d
Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva 84190, Israel
e
Department of Chemistry, St. Olaf College, Northfield, Minnesota 55057
f
Department of Physics and Astronomy, Brigham Young University, Provo UT 84602
g
Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, North Carolina 27708

Abstract
An easily available resource of common crystal structures is essential for researchers, teachers, and students.
For many years this was provided by the U.S. Naval Research Laboratory’s Crystal Lattice Structures web
page, which contained nearly 300 crystal structures, including a majority of those which were given Struk-
turbericht designations. This article presents the updated version of the database, now including 288 stan-
dardized structures in 92 space groups. Similar to what was available on the web page before, we present
a complete description of each structure, including the formulas for the primitive vectors, all of the basis
vectors, and the AFLOW commands to generate the standardized cells. We also present a brief discussion
of crystal systems, space groups, primitive and conventional lattices, Wyckoff positions, Pearson symbols
and Strukturbericht designations.
Keywords: Crystal Structure, Space Groups, Wyckoff Positions, Lattice Vectors, Basis Vectors, Database

Email addresses: [email protected] (Michael J. Mehl), [email protected] (Stefano Curtarolo)

 Table of Contents 1. Monoclinic Low Tridymite:
1. Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 A2B_mC144_9_24a_12a . . . . . . . . . . . . . . . . . . . . . . . . . 44
2. Periodic Three-Dimensional Systems . . . . . . . . . . . . . 8 P21 /m (11) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. Crystal Systems, Lattices, Space Groups and Standard 1. NiTi: AB_mP4_11_e_e . . . . . . . . . . . . . . . . . . . . . . . . . . 49
Lattice Vectors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 2. KClO3 : ABC3_mP10_11_e_e_ef . . . . . . . . . . . . . . . . . 51
4. The Triclinic Crystal System . . . . . . . . . . . . . . . . . . . . 11 3. α-Pu: A_mP16_11_8e . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
4.1. Lattice 1: Triclinic . . . . . . . . . . . . . . . . . . . . . . . . 11 C2/m (12) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5. The Monoclinic Crystal System . . . . . . . . . . . . . . . . . 12 1. Calaverite: AB2_mC6_12_a_i . . . . . . . . . . . . . . . . . . . . 55
5.1. Lattice 2: Simple Monoclinic . . . . . . . . . . . . . . 12 2. β-Pu: A_mC34_12_ah3i2j . . . . . . . . . . . . . . . . . . . . . . . 57
5.2. Lattice 3: Base-Centered Monoclinic . . . . . . . 12 3. AlCl3 : AB3_mC16_12_g_ij . . . . . . . . . . . . . . . . . . . . . . 59
6. The Orthorhombic Crystal System . . . . . . . . . . . . . . . 12 4. Au5 Mn2 : A5B2_mC14_12_a2i_i . . . . . . . . . . . . . . . . . 61
6.1. Lattice 4: Simple Orthorhombic . . . . . . . . . . . . 13 5. α-O: A_mC4_12_i . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
6.2. Lattice 5: Base-Centered Orthorhombic . . . . . 13
P2/c (13) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.3. Lattice 6: Body-Centered Orthorhombic . . . . 14
6.4. Lattice 7: Face-Centered Orthorhombic . . . . . 14 1. Sylvanite: ABC4_mP12_13_e_a_2g . . . . . . . . . . . . . . . 64
7. The Tetragonal Crystal System . . . . . . . . . . . . . . . . . . 15 2. Monoclinic Phosphorus: A_mP84_13_21g . . . . . . . . 66
7.1. Lattice 8: Simple Tetragonal . . . . . . . . . . . . . . . 15 P21 /c (14) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.2. Lattice 9: Body-Centered Tetragonal . . . . . . . .15 1. Baddeleyite: A2B_mP12_14_2e_e . . . . . . . . . . . . . . . . 71
8. The Trigonal Crystal System . . . . . . . . . . . . . . . . . . . . 16 2. β-Se: A_mP32_14_8e . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
8.1. Lattice 10: Hexagonal . . . . . . . . . . . . . . . . . . . . . 16 3. Se: A_mP64_14_16e . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
8.2. Lattice 11: Rhombohedral . . . . . . . . . . . . . . . . . 17 C2/c (15) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9. The Hexagonal Crystal System . . . . . . . . . . . . . . . . . . 17 1. B2 Pd5 : A2B5_mC28_15_f_e2f . . . . . . . . . . . . . . . . . . . 81
10. The Cubic Crystal System . . . . . . . . . . . . . . . . . . . . . . 18 2. Tenorite: AB_mC8_15_c_e . . . . . . . . . . . . . . . . . . . . . . 83
10.1. Lattice 12: Simple Cubic . . . . . . . . . . . . . . . . . . 18 3. Coesite: A2B_mC48_15_ae3f_2f . . . . . . . . . . . . . . . . . 85
10.2. Lattice 13: Face-Centered Cubic . . . . . . . . . . . 18 4. Esseneite: ABC6D2_mC40_15_e_e_3f_f . . . . . . . . . . . 87
10.3. Lattice 14: Body-Centered Cubic . . . . . . . . . . . 19
P222 (16) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
11. Locating the atoms in the unit cell . . . . . . . . . . . . . . . 19
1. AlPS4 : ABC4_oP12_16_ag_cd_2u . . . . . . . . . . . . . . . . 89
12. Description of a Database Entry . . . . . . . . . . . . . . . . . 20
P21 21 2 (18) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
12.1. The Database . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
12.2. Visualization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22 1. BaS3 : AB3_oP16_18_ab_3c . . . . . . . . . . . . . . . . . . . . . . 91
12.3. The Crystallographic Information File . . . . . . 22 P21 21 21 (19) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
12.4. The POSCAR File . . . . . . . . . . . . . . . . . . . . . . . . . 23 1. Naumannite: A2B_oP12_19_2a_a . . . . . . . . . . . . . . . . 93
12.5. Quantum ESPRESSO, ABINIT, and FHI-AIMS C2221 (20) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Formats . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 1. Orthorhombic Tridymite: A2B_oC24_20_abc_c . . . . 95
13. Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24 Pmm2 (25) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
14. Acknowledgments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24 1. High-Pressure CdTe: AB_oP2_25_b_a . . . . . . . . . . . . 97
15. References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25 Pma2 (28) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Prototypes 1. Krennerite: AB2_oP24_28_acd_2c3d . . . . . . . . . . . . . . 99
P1 (1) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Pmn21 (31) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. FeS2 : AB2_aP12_1_4a_8a . . . . . . . . . . . . . . . . . . . . . . . 28 1. Enargite: AB3C4_oP16_31_a_ab_2ab . . . . . . . . . . . . 101
2. AsKSe2 : ABC2_aP16_1_4a_4a_8a . . . . . . . . . . . . . . . . 30 Pna21 (33) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
P1̄ (2) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Modderite: AB_oP8_33_a_a . . . . . . . . . . . . . . . . . . . . 103
1. P2 I4 : A2B_aP6_2_2i_i . . . . . . . . . . . . . . . . . . . . . . . . . . 32 2. AsK3 S4 : AB3C4_oP32_33_a_3a_4a . . . . . . . . . . . . . .105
2. Cf: A_aP4_2_aci . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 Cmc21 (36) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
P2 (3) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. HgBr2 : A2B_oC12_36_2a_a . . . . . . . . . . . . . . . . . . . . 108
1. SiO2 : A2B_mP12_3_bc3e_2e . . . . . . . . . . . . . . . . . . . . 36 Amm2 (38) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
P21 (4) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. C2 CeNi: A2BC_oC8_38_e_a_b . . . . . . . . . . . . . . . . . 110
1. High-Pressure Te: A_mP4_4_2a . . . . . . . . . . . . . . . . . 38 2. Au2 V: A2B_oC12_38_de_ab . . . . . . . . . . . . . . . . . . . . 112
C2 (5) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Aba2 (41) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Po: A_mC12_5_3c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40 1. PtSn4 : AB4_oC20_41_a_2b . . . . . . . . . . . . . . . . . . . . . 114
Cm (8) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. PdSn2 : AB2_oC24_41_2a_2b . . . . . . . . . . . . . . . . . . . 116
1. Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]: Fdd2 (43) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
A3BC_mC10_8_ab_a_a . . . . . . . . . . . . . . . . . . . . . . . . . . 42 1. GeS2 : AB2_oF72_43_ab_3b . . . . . . . . . . . . . . . . . . . . 118
Cc (9) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Imm2 (44) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

2
 1. High-pressure GaAs: AB_oI4_44_a_b . . . . . . . . . . . 121 1. α-Ga§ : A_oC8_64_f . . . . . . . . . . . . . . . . . . . . . . . . . . . 186
Pmmm (47) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. MgB2 C2 : A2B2C_oC80_64_efg_efg_df . . . . . . . . . . 188
1. 1212C [YBa2 Cu3 O7−x ]: 3. Black Phosphorus§ : A_oC8_64_f . . . . . . . . . . . . . . . 191
A2B3C7D_oP13_47_t_aq_eqrs_h . . . . . . . . . . . . . . . . 123 4. Molecular Iodine§ : A_oC8_64_f . . . . . . . . . . . . . . . . 193
Pmma (51) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Cmmm (65) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β0 -AuCd: AB_oP4_51_e_f . . . . . . . . . . . . . . . . . . . . . . 125 1. α-IrV: AB_oC8_65_j_g . . . . . . . . . . . . . . . . . . . . . . . . 195
Pccn (56) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. Ga3 Pt5 : A3B5_oC16_65_ah_bej . . . . . . . . . . . . . . . . . 197
1. Sb2 O3 : A3B2_oP20_56_ce_e . . . . . . . . . . . . . . . . . . . 127 3. Predicted CdPt3 : AB3_oC8_65_a_bf . . . . . . . . . . . . . 199
Pbcm (57) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Fmmm (69) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. KCNS: ABCD_oP16_57_d_c_d_d . . . . . . . . . . . . . . . 129 1. TlF: AB_oF8_69_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 201
2. TlF-II: AB_oP8_57_d_d . . . . . . . . . . . . . . . . . . . . . . . . 131 Fddd (70) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pnnm (58) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. γ-Pu: A_oF8_70_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203
1. Hydrophilite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . 133 2. TiSi2 : A2B_oF24_70_e_a . . . . . . . . . . . . . . . . . . . . . . .205
2. η-Fe2 C∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . . . . 135 3. α-S: A_oF128_70_4h . . . . . . . . . . . . . . . . . . . . . . . . . . 207
3. Marcasite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . 137 Immm (71) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pmmn (59) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. ReSi2 : AB2_oI6_71_a_i . . . . . . . . . . . . . . . . . . . . . . . . 210
1. Vulcanite: AB_oP4_59_a_b . . . . . . . . . . . . . . . . . . . . . 139 2. MoPt2 : AB2_oI6_71_a_g . . . . . . . . . . . . . . . . . . . . . . . 211
Ibam (72) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. CNCl: ABC_oP6_59_a_a_a . . . . . . . . . . . . . . . . . . . . . 141
1. SiS2 : A2B_oI12_72_j_a . . . . . . . . . . . . . . . . . . . . . . . . 213
3. β-TiCu3 : A3B_oP8_59_bf_a . . . . . . . . . . . . . . . . . . . . 143
I4̄ (82) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pbca (61) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. BPO4 : AB4C_tI12_82_c_g_a . . . . . . . . . . . . . . . . . . . 215
1. CdSb: AB_oP16_61_c_c . . . . . . . . . . . . . . . . . . . . . . . 145
2. CdAl2 S4 : A2BC4_tI14_82_bc_a_g . . . . . . . . . . . . . . . 217
2. Brookite: A2B_oP24_61_2c_c . . . . . . . . . . . . . . . . . . 147
P42 /m (84) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pnma (62) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. PdS: AB_tP16_84_cej_k . . . . . . . . . . . . . . . . . . . . . . . . 219
1. Stibnite: A3B2_oP20_62_3c_2c . . . . . . . . . . . . . . . . . 149 I4/m (87) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. CaTiO3 Pnma Perovskite: AB3C_oP20_62_c_cd_a 151 1. Ti5 Te4 : A4B5_tI18_87_h_ah . . . . . . . . . . . . . . . . . . . . 221
3. MgB4 : A4B_oP20_62_2cd_c . . . . . . . . . . . . . . . . . . . . 153 2. Ni4 Mo: AB4_tI10_87_a_h . . . . . . . . . . . . . . . . . . . . . . 223
4. Chalcostibite: AB2C_oP16_62_c_2c_c . . . . . . . . . . . 155 P41 21 2 (92) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5. Co2 Si† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . . 157 1. α-Cristobalite: A2B_tP12_92_b_a . . . . . . . . . . . . . . . 225
6. HgCl2 † : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . 159 P43 21 2 (96) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7. Cotunnite† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . 161 1. Keatite: A2B_tP36_96_3b_ab . . . . . . . . . . . . . . . . . . . 227
8. GeS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 163 2. “ST12” of Si: A_tP12_96_ab . . . . . . . . . . . . . . . . . . . 230
9. MnP‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . 165 P4mm (99) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10. Cementite: AB3_oP16_62_c_cd . . . . . . . . . . . . . . . . . 167 1. Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]:
11. C3 Cr7 : A3B7_oP40_62_cd_3c2d . . . . . . . . . . . . . . . . 169 A3BC_tP5_99_bc_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 232
12. α-Np: A_oP8_62_2c . . . . . . . . . . . . . . . . . . . . . . . . . . . 172 P4̄21 m (113) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13. FeB‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 174 1. BaS3 : AB3_tP8_113_a_ce . . . . . . . . . . . . . . . . . . . . . . 234
14. SnS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 176 I4̄2m (121) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Cmcm (63) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Stannite: A2BC4D_tI16_121_d_a_i_b . . . . . . . . . . . . 236
1. SrCuO2 : AB2C_oC16_63_c_2c_c . . . . . . . . . . . . . . . 178 I4̄2d (122) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. ZrSi2 : A2B_oC12_63_2c_c . . . . . . . . . . . . . . . . . . . . . 180 1. Chalcopyrite: ABC2_tI16_122_a_b_d . . . . . . . . . . . . 238
3. CrB: AB_oC8_63_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 182 P4/mmm (123) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. HoCoGa5 : AB5C_tP7_123_b_ci_a . . . . . . . . . . . . . . . 240
4. α-U: A_oC4_63_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 184
2. CuTi3 : AB3_tP4_123_a_ce . . . . . . . . . . . . . . . . . . . . . 242
Cmca (64) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. CuAu: AB_tP2_123_a_d . . . . . . . . . . . . . . . . . . . . . . . 244
∗
Hydrophilite, η-Fe2 C, and marcasite have the same AFLOW proto- 4. CaCuO2 : ABC2_tP4_123_d_a_f . . . . . . . . . . . . . . . . . 246
type label. They are generated by the same symmetry operations with P4/mbm (127) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
different sets of parameters.
†
Co2 Si, HgCl2 , and cotunnite have the same AFLOW prototype label.
1. Si2 U3 : A2B3_tP10_127_g_ah . . . . . . . . . . . . . . . . . . . 248
They are generated by the same symmetry operations with different sets P4/nmm (129) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
of parameters.
‡
GeS, MnP, FeB, and SnS have the same AFLOW prototype label. §
α-Ga, black phosphorus, and molecular iodine have the same
They are generated by the same symmetry operations with different sets AFLOW prototype label. They are generated by the same symmetry
of parameters. operations with different sets of parameters.

3
 1. AsCuSiZr: ABCD_tP8_129_c_b_a_c . . . . . . . . . . . . . 250 1. ζ-AgZn: A2B_hP9_147_g_ad . . . . . . . . . . . . . . . . . . . 332
2. β-Np: A_tP4_129_ac . . . . . . . . . . . . . . . . . . . . . . . . . . .252 R3̄ (148) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. Matlockite: ABC_tP6_129_c_a_c . . . . . . . . . . . . . . . . 254 1. Solid Cubane: AB_hR16_148_cf_cf . . . . . . . . . . . . . 334
4. Cu2 Sb: A2B_tP6_129_ac_c . . . . . . . . . . . . . . . . . . . . . 256 2. BiI3 : AB3_hR8_148_c_f . . . . . . . . . . . . . . . . . . . . . . . 336
5. PbO: AB_tP4_129_a_c . . . . . . . . . . . . . . . . . . . . . . . . . 258 3. PdAl: AB_hR26_148_b2f_a2f . . . . . . . . . . . . . . . . . . . 338
6. γ-CuTi: AB_tP4_129_c_c . . . . . . . . . . . . . . . . . . . . . . 260 4. Ilmenite: AB3C_hR10_148_c_f_c . . . . . . . . . . . . . . . 341
P42 /mmc (131) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . P321 (150) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. PtS: AB_tP4_131_c_e . . . . . . . . . . . . . . . . . . . . . . . . . . 262 1. Original Fe2 P: A2B_hP9_150_ef_bd . . . . . . . . . . . . . 343
P42 /nnm (134) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . P31 12 (151) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. T-50 B: A_tP50_134_b2m2n . . . . . . . . . . . . . . . . . . . . 264 1. CrCl3 : A3B_hP24_151_3c_2a . . . . . . . . . . . . . . . . . . . 345
P42 /mnm (136) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . P31 21 (152) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-U: A_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . . . . . . . . 267 1. α-Quartz: A2B_hP9_152_c_a . . . . . . . . . . . . . . . . . . . 348
2. β-BeO: AB_tP8_136_g_f . . . . . . . . . . . . . . . . . . . . . . . 270 2. γ-Se: A_hP3_152_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 350
3. Rutile: A2B_tP6_136_f_a . . . . . . . . . . . . . . . . . . . . . . 272 P32 21 (154) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4. σ-CrFe: sigma_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . 274 1. Cinnabar: AB_hP6_154_a_b . . . . . . . . . . . . . . . . . . . . 352
5. γ-N: A_tP4_136_f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 277 R32 (155) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
P42 /ncm (138) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. AlF3 : AB3_hR8_155_c_de . . . . . . . . . . . . . . . . . . . . . 354
1. Cl: A_tP16_138_j . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 279 2. Hazelwoodite : A3B2_hR5_155_e_c . . . . . . . . . . . . . 356
I4/mmm (139) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . R3m (160) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Al3 Zr: A3B_tI16_139_cde_e . . . . . . . . . . . . . . . . . . . . 281 1. Millerite: AB_hR6_160_b_b . . . . . . . . . . . . . . . . . . . . 358
2. Hypothetical BCT5 Si: A_tI4_139_e . . . . . . . . . . . . 283 2. Moissanite 9R: AB_hR6_160_3a_3a . . . . . . . . . . . . . 360
3. 0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce . . 285 R3c (161) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4. Mn12 Th: A12B_tI26_139_fij_a . . . . . . . . . . . . . . . . . . 287 1. Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b . . . 362
5. In¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289 P3̄1m (162) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6. Hypothetical Tetrahedrally Bonded Carbon with 4- 1. β-V2 N: AB2_hP9_162_ad_k . . . . . . . . . . . . . . . . . . . . 364
Member Rings: A_tI8_139_h . . . . . . . . . . . . . . . . . . . 291 P3̄1c (163) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7. Al3 Ti: A3B_tI8_139_bd_a . . . . . . . . . . . . . . . . . . . . . . 293 1. KAg(CN)2 : AB2CD2_hP36_163_h_i_bf_i . . . . . . . . 366
8. MoSi2 : AB2_tI6_139_a_e . . . . . . . . . . . . . . . . . . . . . . 295 P3̄m1 (164) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9. V4 Zn5 : A4B5_tI18_139_i_ah . . . . . . . . . . . . . . . . . . . 297 1. Al3 Ni2 : A3B2_hP5_164_ad_d . . . . . . . . . . . . . . . . . . . 369
10. Al4 Ba: A4B_tI10_139_de_a . . . . . . . . . . . . . . . . . . . . 299 2. ω Phase: AB2_hP3_164_a_d . . . . . . . . . . . . . . . . . . . . 371
11. Pt8 Ti: A8B_tI18_139_hi_a . . . . . . . . . . . . . . . . . . . . . . 301 P3̄c1 (165) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
12. ThH2 : A2B_tI6_139_d_a . . . . . . . . . . . . . . . . . . . . . . . 303 1. H3 Ho: A3B_hP24_165_adg_f . . . . . . . . . . . . . . . . . . . 373
13. α-Pa¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 305 R3̄m (166) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
I4/mcm (140) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. CuPt: AB_hR2_166_a_b . . . . . . . . . . . . . . . . . . . . . . . 376
1. Khatyrkite: A2B_tI12_140_h_a . . . . . . . . . . . . . . . . . 307 2. α-Ask : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . 378
2. SiU3 : AB3_tI16_140_b_ah . . . . . . . . . . . . . . . . . . . . . . 309 3. β-Po∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 380
3. SeTl: AB_tI16_140_ab_h . . . . . . . . . . . . . . . . . . . . . . . 311 4. Fe7 W6 µ-phase: A7B6_hR13_166_ah_3c . . . . . . . . . 382
I41 /amd (141) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5. α-Sm: A_hR3_166_ac . . . . . . . . . . . . . . . . . . . . . . . . . 384
1. Zircon: A4BC_tI24_141_h_b_a . . . . . . . . . . . . . . . . . . 313 6. Bi2 Te3 : A2B3_hR5_166_c_ac . . . . . . . . . . . . . . . . . . . 386
2. β-Sn: A_tI4_141_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 315 7. α-Hg∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 388
3. Hausmannite: A3B4_tI28_141_ad_h . . . . . . . . . . . . . 317 8. Mo2 B5 : A5B2_hR7_166_a2c_c . . . . . . . . . . . . . . . . . .390
4. Anatase: A2B_tI12_141_e_a . . . . . . . . . . . . . . . . . . . . 319 9. Rhombohedral Graphitek : A_hR2_166_c . . . . . . . . . 392
5. MoB: AB_tI16_141_e_e . . . . . . . . . . . . . . . . . . . . . . . . 321 10. α-B: A_hR12_166_2h . . . . . . . . . . . . . . . . . . . . . . . . . . 394
6. Ga2 Hf: A2B_tI24_141_2e_e . . . . . . . . . . . . . . . . . . . . 323 11. Caswellsilverite: ABC2_hR4_166_a_b_c . . . . . . . . . 396
7. NbP: AB_tI8_141_a_b . . . . . . . . . . . . . . . . . . . . . . . . . 325 12. β-Ok : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 398
8. β-In2 S3 : A2B3_tI80_141_ceh_3h . . . . . . . . . . . . . . . . 327 13. β-B: A_hR105_166_bc9h4i . . . . . . . . . . . . . . . . . . . . . 400
I41 /acd (142) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
k
α-As, rhombohedral graphite, and β-O have the same AFLOW pro-
1. PPrS4 : ABC4_tI96_142_e_ab_2g . . . . . . . . . . . . . . . . 329 totype label. They are generated by the same symmetry operations with
P3̄ (147) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . different sets of parameters.
∗∗
β-Po and α-Hg have the same AFLOW prototype label. They are
¶
In and α-Pa have the same AFLOW prototype label. They are gener- generated by the same symmetry operations with different sets of pa-
ated by the same symmetry operations with different sets of parameters. rameters.

4
14. CaC6 : A6B_hR7_166_g_a . . . . . . . . . . . . . . . . . . . . . . 407 16. Ni2 In: AB2_hP6_194_c_ad . . . . . . . . . . . . . . . . . . . . . 485
R3̄c (167) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17. AlN3 Ti4 : AB3C4_hP16_194_c_af_ef . . . . . . . . . . . . . 487
1. Paraelectric LiNbO3 †† : ABC3_hR10_167_a_b_e . . 409 18. Hexagonal Close Packed: A_hP2_194_c . . . . . . . . . 489
2. Calcite†† : ABC3_hR10_167_a_b_e . . . . . . . . . . . . . . 411 19. MgNi2 Hexagonal Laves: AB2_hP24_194_ef_fgh . 491
3. Corundum: A2B3_hR10_167_c_e . . . . . . . . . . . . . . . 413 20. Covellite: AB_hP12_194_df_ce . . . . . . . . . . . . . . . . . 493
P62 22 (180) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21. NiAs: AB_hP4_194_c_a . . . . . . . . . . . . . . . . . . . . . . . .495
1. Mg2 Ni: A2B_hP18_180_fi_bd . . . . . . . . . . . . . . . . . . 415 22. β-Tridymite: A2B_hP12_194_cg_f . . . . . . . . . . . . . . .497
2. CrSi2 : AB2_hP9_180_d_j . . . . . . . . . . . . . . . . . . . . . . 417 I23 (197) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. β-Quartz: A2B_hP9_180_j_c . . . . . . . . . . . . . . . . . . . .419 1. Ga4 Ni: A4B_cI40_197_cde_c . . . . . . . . . . . . . . . . . . . 499
P63 22 (182) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . P21 3 (198) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Bainite: AB3_hP8_182_c_g . . . . . . . . . . . . . . . . . . . . . 421 1. Ullmanite: ABC_cP12_198_a_a_a . . . . . . . . . . . . . . . 501
P63 mc (186) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. Ammonia: A3B_cP16_198_b_a . . . . . . . . . . . . . . . . . 503
1. Buckled Graphite: A_hP4_186_ab . . . . . . . . . . . . . . .423 3. α-N: A_cP8_198_2a . . . . . . . . . . . . . . . . . . . . . . . . . . . 505
2. Moissanite-4H SiC: AB_hP8_186_ab_ab . . . . . . . . . 425 4. α-CO‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 507
3. Wurtzite: AB_hP4_186_b_b . . . . . . . . . . . . . . . . . . . . 427 5. FeSi‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 509
4. Moissanite-6H SiC: AB_hP12_186_a2b_a2b . . . . . . 429 I21 3 (199) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5. Al5 C3 N: A5B3C_hP18_186_2a3b_2ab_b . . . . . . . . . 431 1. CoU: AB_cI16_199_a_a . . . . . . . . . . . . . . . . . . . . . . . . 511
6. Original BN: AB_hP4_186_b_a . . . . . . . . . . . . . . . . . 433 Im3̄ (204) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
P6̄m2 (187) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Bergman [Mg32 (Al,Zn)49 ]:
AB32C48_cI162_204_a_2efg_2gh . . . . . . . . . . . . . . . . 513
1. BaPtSb: ABC_hP3_187_a_d_f . . . . . . . . . . . . . . . . . . 435
2. Skutterudite: A3B_cI32_204_g_c . . . . . . . . . . . . . . . . 517
2. Tungsten Carbide: AB_hP2_187_d_a . . . . . . . . . . . . 437
3. Al12 W: A12B_cI26_204_g_a . . . . . . . . . . . . . . . . . . . . 519
P6̄2m (189) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pa3̄ (205) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Revised Fe2 P: A2B_hP9_189_fg_bc . . . . . . . . . . . . . 439
1. α-N: A_cP8_205_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . 521
P6/mmm (191) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. SC16: AB_cP16_205_c_c . . . . . . . . . . . . . . . . . . . . . . 523
1. AlB4 Mg: AB4C_hP6_191_a_h_b . . . . . . . . . . . . . . . . 441
3. Pyrite: AB2_cP12_205_a_c . . . . . . . . . . . . . . . . . . . . . 525
2. CaCu5 : AB5_hP6_191_a_cg . . . . . . . . . . . . . . . . . . . . 443
Ia3̄ (206) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. Simple Hexagonal Lattice: A_hP1_191_a . . . . . . . . 445
1. Bixbyite: AB3C6_cI80_206_a_d_e . . . . . . . . . . . . . . 527
4. Li3 N: A3B_hP4_191_bc_a . . . . . . . . . . . . . . . . . . . . . . 447
2. BC8: A_cI16_206_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 531
5. Hexagonal ω: AB2_hP3_191_a_d . . . . . . . . . . . . . . . 449
P41 32 (213) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6. Cu2 Te: A2B_hP6_191_h_e . . . . . . . . . . . . . . . . . . . . . 451
1. β-Mn: A_cP20_213_cd . . . . . . . . . . . . . . . . . . . . . . . . . 533
7. CoSn: AB_hP6_191_f_ad . . . . . . . . . . . . . . . . . . . . . . 453 P4̄3m (215) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
P63 /mmc (194) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Sulvanite: A3B4C_cP8_215_d_e_a . . . . . . . . . . . . . . 535
1. AsTi: AB_hP8_194_ad_f . . . . . . . . . . . . . . . . . . . . . . . 455 2. Fe4 C: AB4_cP5_215_a_e . . . . . . . . . . . . . . . . . . . . . . . 537
2. Hypothetical Tetrahedrally Bonded Carbon with 3- 3. Cubic Lazarevićite: AB3C4_cP8_215_a_c_e . . . . . . 539
Member Rings: A_hP6_194_h . . . . . . . . . . . . . . . . . . 457 F4̄3m (216) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. CMo: AB_hP12_194_af_bf . . . . . . . . . . . . . . . . . . . . . 459 1. AuBe5 : AB5_cF24_216_a_ce . . . . . . . . . . . . . . . . . . . 541
4. α-La: A_hP4_194_ac . . . . . . . . . . . . . . . . . . . . . . . . . . 461 2. Half-Heusler: ABC_cF12_216_b_c_a . . . . . . . . . . . . 543
5. Na3 As: AB3_hP8_194_c_bf . . . . . . . . . . . . . . . . . . . . 463 3. Zincblende: AB_cF8_216_c_a . . . . . . . . . . . . . . . . . . 545
6. CaIn2 : AB2_hP6_194_b_f . . . . . . . . . . . . . . . . . . . . . . 465 I4̄3m (217) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7. BN: AB_hP4_194_c_d . . . . . . . . . . . . . . . . . . . . . . . . . 467 1. SiF4 : A4B_cI10_217_c_a . . . . . . . . . . . . . . . . . . . . . . . 547
8. AlCCr2 : ABC2_hP8_194_d_a_f . . . . . . . . . . . . . . . . . 469 2. α-Mn: A_cI58_217_ac2g . . . . . . . . . . . . . . . . . . . . . . . 549
9. Ni3 Sn: A3B_hP8_194_h_c . . . . . . . . . . . . . . . . . . . . . . 471 3. γ-Brass: A5B8_cI52_217_ce_cg . . . . . . . . . . . . . . . . . 551
10. Hexagonal Graphite: A_hP4_194_bc . . . . . . . . . . . . 473 I4̄3d (220) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
11. Molybdenite: AB2_hP6_194_c_f . . . . . . . . . . . . . . . . 475 1. High-Pressure cI16 Li: A_cI16_220_c . . . . . . . . . . . 553
12. W2 B5 : A5B2_hP14_194_abdf_f . . . . . . . . . . . . . . . . . 477 2. Pu2 C3 : A3B2_cI40_220_d_c . . . . . . . . . . . . . . . . . . . . 555
13. MgZn2 Hexagonal Laves: AB2_hP12_194_f_ah . . .479 Pm3̄m (221) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
14. LiBC: ABC_hP6_194_c_d_a . . . . . . . . . . . . . . . . . . . . 481 1. CsCl: AB_cP2_221_b_a . . . . . . . . . . . . . . . . . . . . . . . . 557
15. Lonsdaleite: A_hP4_194_f . . . . . . . . . . . . . . . . . . . . . 483 2. NbO: AB_cP6_221_c_d . . . . . . . . . . . . . . . . . . . . . . . . 559
††
Paraelectric LiNbO3 and calcite have the same AFLOW prototype ‡‡
α-CO and FeSi have the same AFLOW prototype label. They are
label. They are generated by the same symmetry operations with differ- generated by the same symmetry operations with different sets of pa-
ent sets of parameters. rameters.

5
 3. Cubic Perovskite: AB3C_cP5_221_a_c_b . . . . . . . . 561 Fd3̄m (227) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4. Model of Austenite: 1. Ideal β-Cristobalite: A2B_cF24_227_c_a . . . . . . . . . 606
AB27CD3_cP32_221_a_dij_b_c . . . . . . . . . . . . . . . . . 563 2. NiTi2 : AB2_cF96_227_e_cf . . . . . . . . . . . . . . . . . . . . .608
5. Cu3 Au: AB3_cP4_221_a_c . . . . . . . . . . . . . . . . . . . . . 565 3. NaTl: AB_cF16_227_a_b . . . . . . . . . . . . . . . . . . . . . . . 610
6. α-Po: A_cP1_221_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 567 4. Si34 Clathrate: A_cF136_227_aeg . . . . . . . . . . . . . . . 612
7. BaHg11 : AB11_cP36_221_c_agij . . . . . . . . . . . . . . . . 569 5. Cu2 Mg Cubic Laves: A2B_cF24_227_d_a . . . . . . . . 615
8. Model of Ferrite: AB11CD3_cP16_221_a_dg_b_c . 572 6. Diamond: A_cF8_227_a . . . . . . . . . . . . . . . . . . . . . . . 617
9. α-ReO3 : A3B_cP4_221_d_a . . . . . . . . . . . . . . . . . . . . 574 7. Spinel: A2BC4_cF56_227_d_a_e . . . . . . . . . . . . . . . . 619
10. CaB6 : A6B_cP7_221_f_a . . . . . . . . . . . . . . . . . . . . . . . 576 8. CTi2 : AB2_cF48_227_c_e . . . . . . . . . . . . . . . . . . . . . . 621
Pm3̄n (223) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9. Fe3 W3 C: AB3C3_cF112_227_c_de_f . . . . . . . . . . . . 623
1. Cr3 Si: A3B_cP8_223_c_a . . . . . . . . . . . . . . . . . . . . . . 578 Im3̄m (229) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. Si46 Clathrate: A_cP46_223_dik . . . . . . . . . . . . . . . . 580 1. Body-Centered Cubic: A_cI2_229_a . . . . . . . . . . . . 625
Pn3̄m (224) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. High-Pressure H3 S: A3B_cI8_229_b_a . . . . . . . . . . 627
1. Cuprite: A2B_cP6_224_b_a . . . . . . . . . . . . . . . . . . . . 583 3. Pt3 O4 : A4B3_cI14_229_c_b . . . . . . . . . . . . . . . . . . . . 629
Fm3̄m (225) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4. Sb2 Tl7 : A2B7_cI54_229_e_afh . . . . . . . . . . . . . . . . . . 631
1. Ca7 Ge: A7B_cF32_225_bd_a . . . . . . . . . . . . . . . . . . . 585 5. Model of Austenite: AB12C3_cI32_229_a_h_b . . . 633
2. BiF3 : AB3_cF16_225_a_bc . . . . . . . . . . . . . . . . . . . . . 587 6. Model of Ferrite: AB4C3_cI16_229_a_c_b . . . . . . . 635
3. Model of Ferrite: A9B16C7_cF128_225_acd_2f_be 589 Ia3̄d (230) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4. UB12 : A12B_cF52_225_i_a . . . . . . . . . . . . . . . . . . . . . 592 1. Ga4 Ni3 : A4B3_cI112_230_af_g . . . . . . . . . . . . . . . . . 637
5. Fluorite: AB2_cF12_225_a_c . . . . . . . . . . . . . . . . . . . 594
Index
6. Cr23 C6 : A6B23_cF116_225_e_acfh . . . . . . . . . . . . . . 596
1. Prototype Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 812
7. Heusler: AB2C_cF16_225_a_c_b . . . . . . . . . . . . . . . . 598
2. Pearson Symbol Index . . . . . . . . . . . . . . . . . . . . . . . . 815
8. Face-Centered Cubic: A_cF4_225_a . . . . . . . . . . . . . 600
3. Strukturbericht Designation Index . . . . . . . . . . . . . . 819
9. Model of Austenite: AB18C8_cF108_225_a_eh_f . 602
4. Duplicate AFLOW Label . . . . . . . . . . . . . . . . . . . . . . 824
10. Rock Salt: AB_cF8_225_a_b . . . . . . . . . . . . . . . . . . . 604
5. CIF Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 824
6. POSCAR Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 828

6
1. Introduction American Mineralogist, Acta Crystallographica, and other
sources, including the compilations listed above. At the be-
In 1913, W. H. and W. L. Bragg [1] determined the crys- ginning of this decade, Pierre Villars and others made an
tal structure of diamond by X-ray diffraction. This was fol- enormous collection of data known as the Pauling File [14]
lowed by many other structural determinations, some using available through the Springer Materials website. The crys-
rather unique techniques [2]. Soon large amounts of struc- tallographic part of this database is essentially an extension
tural data were being generated, beyond the ability of the of Pearson’s Handbook, going well beyond metals and in-
average scientist to collect, much less critically evaluate and termetallic alloys. More recently in 2007, a website The
organize. Structure of Materials [15] provided data for approximately
The first systematic attempt to organize this data was the 100 different structure types.
Strukturbericht series [3], first edited by P. P. Ewald and On a much more modest level, in 1995 one of us, with
continued by others into the middle of the Second World help from summer student R. Benjamin Young, first made
War. The Strukturbericht volumes gave each crystal struc- a web page called Crystal Lattice Structures available on
ture a letter designation followed by a number. A designated the World Wide Web. While it contained information that
single element structures (A1 ≡ Cu, A2 ≡ W, A3 ≡ Mg, could also be found in the above sources, it provided infor-
etc.), B binary compounds AB (B1 ≡ NaCl, B2 ≡ CsCl, mation that was useful to researchers unfamiliar with crys-
. . . ), C for binary AB2 compounds (C1 ≡ CaF2 fluorite, C2 tallographic conventions. For example, the AMCD lists the
≡ FeS2 pyrite, . . . ), L for alloy related structures, and so structure of fluorite (CaF2 ) as
on. The Strukturbericht designation did not apply to a sin-
gle compound, e.g. all single element face-centered crys- 5.4631 5.4631 5.4631 90 90 90 Fm-3m
tals were designated A1, all salts similar to sodium chloride atom x y z
were listed as B1, and so on. Although these designations Ca 0 0 0
are still in use today, they quickly became unwieldy, requir- F .25 .25 .25
ing both numerical (L12 ≡ Cu3 Au) [4] and alphabetic (D5a Those familiar with crystallographic conventions would im-
≡ Si2 U3 ) [512] subscripts. Following the war, Strukturber- mediately recognize that the primitive unit cell of this sys-
icht’s designations were dropped by its successor, the Inter- tem was face-centered cubic (from the space group label,
national Union of Crystallography’s Structure Reports [6]. Fm3m), with cubic lattice constant 5.4631Å. A calcium
Strukturbericht was not the only compilation of crystal atom is at the origin, and a fluorine atom is at the posi-
structures. In 1924, R. W. G. Wyckoff published the first tion (1/4a, 1/4a, 1/4a). The researcher would then go to the
edition of The Structure of Crystals, which eventually be- International Tables for Crystallography [16] or the online
came a six volume set [7] describing hundreds of different Bilbao Crystallographic Server [17, 18, 19] to determine the
crystals, organizing structures by prototype, e.g. ZnS for complete set of atomic positions.
compounds with the zincblende/sphalerite structure [8]. On the other hand, the Crystal Lattice Structures page
Post-war, in 1958 W. B. Pearson published the first edi- included all of the above information, but also explicitly
tion [9] of what is now known as Pearson’s Handbook, showed the primitive vectors of the face-centered cubic unit
a collection of crystallographic data for metals and inter- cell,
metallic alloys. This classified the structures by prototype a a
compound, space group, Pearson symbol, and, when avail- a1 = ŷ + ẑ
2 2
able, Strukturbericht designation. This monumental work a a
a2 = x̂ + ẑ
was updated by Villars and Calvert, whose second edition 2 2
a a
[10] contains more than 50,000 entries. In the interven- a3 = x̂ + ŷ,
ing years, Pearson published The Crystal Chemistry and 2 2
Physics of Metals and Alloys [11], which described a vari- (where x̂, ŷ and ẑ are the Cartesian unit vectors), as well as
ety of crystal structures, categorizing them by physical and the atomic positions of all of the atoms, in terms of both the
geometrical considerations. primitive lattice and Cartesian vectors:
After the turn of the century, the wide availability of B1 = 0 a1 + 0 a2 + 0 a3
computer storage and high speed internet connections made
= 0 x̂ + 0 ŷ + 0 ẑ (4a) Ca
large electronic databases possible. The Inorganic Crystal
1 1 1
Structure Database (ICSD), while not strictly organized by B2 = a1 + a2 + a3
prototypes, is a useful and well-known online materials 4 4 4
a a a
database that contains structural data for over 185,000 ma- = x̂ + ŷ + ẑ (8c) F
4 4 4
terials [12]. 2003 saw the first publication of The American 3 3 3
Mineralogist Crystal Structure Database (AMCD) [13], B3 = a1 + a2 + a3
4 4 4
which lists crystallographic data for well over two thou- 3a 3a 3a
sand minerals, often with multiple entries, drawn from The = x̂ + ŷ + ẑ. (8c) F
4 4 4

7
This shows all of the atoms in the primitive unit cell of the mat of the pages of the database, the online Crystallographic
system. The web page also offered views of the system from Information File (CIF) [31] for the structure, and the online
several angles, and in later iterations allowed the user to ro- POSCAR1 file that summarizes the structural information.
tate the unit cell to see the crystal from any angle. Finally,
all of the structures in the database were classified by type 2. Periodic Three-Dimensional Systems
(face- or body-centered cubic, hexagonal close-packed, sp3
bonding, etc.), Pearson Symbol, and space group. These In this section we give a brief review of the mathematics
features made the Crystal Lattice Structures page very pop- of three-dimensional periodic systems, describing the no-
ular with students and researchers. tation used in the database. Expanded descriptions of this
While popular, the web site was never properly sup- topic, with an emphasis on condensed matter physics, can
ported. It grew in a haphazard and piecemeal fashion, so be found in Lax [33], Ashcroft and Mermin [34], Barrett
that the format of one page might be different from another and Massalski [35], and the various editions of Kittel [36].
page. While many pages listed the original reference for a In condensed matter physics, a crystal structure is a peri-
structure, many others did not. For these and other reasons odic system characterized by three primitive lattice vectors,
the web site was removed for redesign in 2010. (a1 , a2 , a3 ). These vectors must not be co-planar, so that
Recent advances in computational materials science a1 · (a2 × a3 ) , 0. If the atomic nuclei are located at basis
present novel opportunities for structure discovery and opti- vectors Bi , then their periodic replicas are located at
mization, including uncovering of unsuspected compounds
Bi + N1 a1 + N2 a2 + N3 a3 (1)
and metastable structures, electronic structure, surface, and
nano-particle properties. These opportunities largely de- for all positive and negative integers (N1 , N2 , N3 ). Further-
pend on the ability to apply modern high-throughput com- more, everything in the crystal is periodic, including con-
putational methods to analyze the properties of large data tinuous functions such as the electronic density ρ(r):
sets of structures and requires systematic generation and
classification of the relevant computational data by high- ρ (r) = ρ (r + N1 a1 + N2 a2 + N3 a3 ) . (2)
throughput methods [20] and data repositories, such as
A unit cell is a volume which, when translated through by
AFLOW [21, 22, 23, 24], Materials Project [25], OQMD
all vectors of the form N1 a1 + N2 a2 + N3 a3 (the set points
[26], NoMaD [27], and AiiDA [28]. It has become imper-
known as the Bravais lattice), fills all space. One possible
ative to make the data from these structure databases more
unit cell is the set of all points [34]
accessible to the growing community of computational ma-
terials scientists. Such exposure should provide an easy r = u1 a1 + u2 a2 + u3 a3 (3)
route to use the crystallographic data included in these com-
pilations in advanced software frameworks, such as AFLOW such that 0 ≤ ui < 1. This is obviously not unique, e.g.
[21, 22, 23, 24], for high-throughput calculation of crystal we could pick the interval −1/2 < ui ≤ 1/2. Indeed, the
structure properties of alloys, intermetallics and inorganic choice of primitive vectors is not unique. For any choice of
compounds. These frameworks decorate structural proto- aI , we can find alternative vectors a0i which are related to
types, often sourced from databases such as those described the original primitive vectors by
in this work, with different species to perform automated      
 a0   n11 n12 n13   a1 
high-throughput materials discovery and characterization.  1     
 a0  =  n n n  ·  a  , (4)
This synergy would provide materials scientists with a pow-  2   21 22 23   2 
erful tool for efficient quantum computational materials dis-  0  
a3 n31 n32 n33 a3
  
covery and characterization [29, 30].
This article, then, describes a new version of the data- where the ni j are integers. This will produce an identical
base, designed with this synergy in mind, and renamed Bravais lattice provided the determinant of the n matrix is
as The AFLOW Library of Crystallographic Prototypes. plus or minus unity:
The web version of this database will be located at http: 
 n11 n12 n13 

//aflow.org/CrystalDatabase.  
The format of this article is as follows: Section 2 dis-  n21 n22 n23  = ±1. (5)
 
cusses the basics of three dimensional periodic systems.  n
31 n 32n  33
Section 3 discusses the seven crystal systems and fourteen
Bravais lattices that can exist in three dimensions as well as No matter what choice we make, the volume of the unit cell
the definition of space groups, and gives our standard repre- is given by
sentation of the primitive vectors of each lattice. Section 11 V = a1 · (a2 × a3 ) . (6)
shows how to take Wyckoff positions from the International
Space Group tables and transform them into lattice coordi- 1
A POSCAR file is used to describe the primitive vectors and atomic
nates for a given crystal system. Section 12 explains the for- positions in the Vienna Ab-Initio Simulation Package (VASP) [32].

8
We will always assume what is known as a right-handed (7) by any other three orthogonal unit vectors and still de-
coordinate system, so that V > 0. scribe the same crystal. For that reason it is useful to define
Since the periodic replicas of a unit cell fill all space, any the lattice by the lengths of its primitive vectors and the an-
point r in space may be defined by its Cartesian coordinates gles between them. This requires six values conventionally
chosen as (a, b, c) to describe the lengths and (α, β, γ) to de-
r = x1 x̂ + x2 ŷ + x3 ẑ, (7) scribe the angles, where
where (x̂, ŷ, ẑ) are orthogonal vectors with unit length, or by a = |a1 |
its lattice coordinates,
b = |a2 |
r = u1 a1 + u2 a2 + u3 a3 . (8) c = |a3 |, (13)

Lattice coordinates are often called fractional coordinates. and the cosines of the angles are given by
The transformation between the Cartesian coordinates (x1 , a2 · a3
y1 , z1 ) and lattice coordinates (u1 , u2 , u3 ) is most easily ac- cos α =
bc
complished by defining a periodic reciprocal lattice, defined a3 · a1
by vectors (b1 , b2 , b3 ), which are chosen so that cos β =
ca
a1 · a2
ai · b j = 2π δi j , (9) cos γ = . (14)
ab
where δi j is the Kronecker2 δ. The reciprocal lattice vectors The primitive cell of a crystal is uniquely specified by these
can be determined from the primitive lattice vectors via the values (up to an arbitrary rotation), and crystallographic ar-
formula ! ticles report the structures in this form.
2π
bi = a j × ak , (10)
V 3. Crystal Systems, Lattices, Space Groups and Stan-
where (i jk) = (123), (231), or (312). Given this definition, dard Lattice Vectors
we see that we can obtain the lattice coordinates for any
vector r via Having defined what we mean by a lattice, we now dis-
bi · r cuss the possible lattices that can exist in a three dimen-
ui = . (11)
2π sional space, and some of their properties. Here we define
This gives us a general procedure for translating between our terms following Lax [37], paraphrasing his discussion.
Cartesian and lattice coordinates: given the lattice coordi-
nates of a point, we can find the Cartesian coordinates via 1. A Crystal is a periodic array of physical objects. In
(7). Given the Cartesian coordinates, we can find the lattice this article we discuss crystals made of periodic arrays
coordinates via (11). of atoms and their associated electrons.
It should also be noted that any function exhibiting the 2. A Crystal Structure is the complete description of the
symmetry of the crystal can be written as a periodic func- crystal including its periodic structure and the contents
tion of the lattice coordinates with a period of 1 in each of the unit cell. In our case, we obtain a complete
direction. In other words, in lattice coordinates equation (2) description of the crystal by specifying the primitive
becomes vectors of the periodic lattice ai , (i = 1, 2, 3) and the
positions B j , ( j = 1, 2, 3, . . . , N) of the N atoms in a
ρ (u1 , u2 , u3 ) = ρ (u1 + N1 , u2 + N2 , u3 + N3 ) , (12)
unit cell. The ground state electronic charge density, if
where (u1 , u2 , u3 ) are given by (11). This means that we desired, can then be computed from these atomic posi-
know everything about the crystal if we can describe it for tions.
values of ui in the range [αi , αi + 1], where αi can be chosen 3. A Space Group is the set of all operations (translations,
arbitrarily. Usual values are 0 or 1/2, so that the range is rotations, and reflections) that restore a crystal to itself.
[0, 1] or [−1/2, 1/2]. In three dimensional space there are 230 space groups.
Lastly, a rotation of a crystal about any point does not
change its physical properties, only its orientation in space. 4. A Crystal Class is the point group of the crystal. This
We could, for example replace the unit vectors (x̂, ŷ, ẑ) in includes all possible rotations and reflections (but not
translations) that leave the shape of the crystal un-
changed. This does not mean that the crystal is trans-
2
The physical and mathematical motivation for the definition of the formed into itself, only the point group. In three di-
reciprocal lattice, including the 2π factor, is beyond the scope of this mensions there are 32 crystal classes.
article. More information can be found in any of the texts given at the
beginning of this section. Here we simply use the reciprocal lattice to
translate between Cartesian and lattice coordinates.

9
 5. A Bravais Lattice is a collection of points

{t1 a1 + t2 a2 + t3 a3 } , (15)

where the ti are integers and the ai are not co-planar,

A2
i.e. the volume (6) is non-zero. Equation (4) allows
some freedom in the choice of ai , but all choices lead
to the same points for a given Bravais lattice. In three
A1
dimensions a given crystal class has at least one and a
maximum of four Bravais lattices. b

6. The holohedry of a Bravais lattice is the point group

that describes its rotational symmetry.
7. A Crystal System is the set of all Bravais lattices that a
have the same holohedry. In three dimensions there are
seven crystal systems, many of which contain multiple
Bravais lattices. Figure 1: A two-dimensional rectangular system, with primitive vectors
A1 and A2 given by (16). The solid lines denote the edges of the unit
In 1891 E. S. Federov [38] and A. Schönflies [39] deter- cell.
mined the 230 space groups allowed in three dimensions. This is most easily seen in two dimensions. Figure 1
Wyckoff [40] tabulated all of these groups, and determined shows a rectangular periodic structure. The periodicity can
the special atomic coordinates (the Wyckoff positions) al- be described by the primitive vectors
lowed for each space group. Here we briefly describe the
properties of each crystal system and its associated Bravais A1 = a x̂
lattices, and list the space groups associated with each lat-
A2 = b ŷ. (16)
tice. In general we will start with the lowest symmetry and
go to increasingly higher symmetries. Each space group The solid lines mark the edges of the unit cell for this sys-
will be labeled by the International symbol associated with tem.
its standard orientation as defined in the International Ta- Next consider the structure shown in Figure 2. It can
bles [16]. Alternative orientations of the space groups will obviously be described as a periodic structure with primi-
lead to different labels. Cockcroft [41] has a complete list tive vectors (16) and a unit cell bounded by the solid lines.
of these online. However, it can also be described by the primitive vectors
In the following, we will frequently refer to conventional
lattices and primitive, or Bravais, lattices. The basic defi- a b
a1 = x̂ − ŷ
nition of a Bravais lattice is that it describes the periodicity 2 2
of a particular system. A conventional lattice, on the other a b
a2 = x̂ + ŷ. (17)
hand, describes the holohedry of all of the Bravais lattices 2 2
in a given crystal system. Each crystal system has a Bravais These primitive vectors are shown in Figure 2, and the
lattice that is identical with the conventional lattice. unit cells associated with these vectors are bounded by the
dashed lines.
Both of these structures have the same holohedry, belong-
ing to the two-dimensional rectangular crystal system. They
have different Bravais lattices. We can call these lattices
simple rectangular, shown in Figure 1, and centered rectan-
gular, shown in Figure 2.3

3
This is called a centered lattice because the primitive vectors (17)
point to the center of the rectangular unit cell.

10
 As noted above, there are an infinite number of choices
for a set of primitive vectors describing a unit cell. In gen-
eral we follow the choices made by Setyawan and Curtarolo
[42]. Differences occur in the monoclinic, base-centered or-
A2
thorhombic, and rhombohedral lattices, and are discussed in
the footnotes.
a2

A1 4. The Triclinic Crystal System

a1
b
The triclinic is the most general crystal system. All of the
other crystal systems can be considered special cases of the
triclinic. The primitive vectors are also completely general:
their lengths (a, b, c) and angles (α, β, γ) may have arbitrary
a
values. The triclinic system has one Bravais lattice, which
is also the conventional lattice for this system.
aP
Figure 2: A two-dimensional centered rectangular system, with primi-
tive vectors a1 and a2 given by 17. The dashed lines denote the edges A3 a3
of the primitive unit cell, while the solid lines denote the edges of the
conventional unit cell.
Both the holohedry and translational symmetry of these
structures can be described by the vectors (16), although the
β α
centered cell has another translation. Equations (16) then a2
A2
define the conventional unit cell for the two-dimensional γ
rectangular crystal system. a1
A1
The area of the conventional Bravais lattice, ab, is twice
that of the centered Bravais lattice, as can be seen from Fig-
ure 2, which also shows that the conventional lattice has Figure 3: The conventional and simple unit cells for the triclinic crystal
system.
twice as many triangles (atoms) per unit cell as the Bravais
lattice. In three dimensions, as we will see, the conventional
4.1. Lattice 1: Triclinic
lattice can hold one, two, three or four times as many atoms
There are many choices for the primitive vectors in the
as the underlying Bravais lattice.
triclinic system. We make the choice
Going back to three dimensions, standard crystallo-
graphic practice is to report the lattice parameters (a, b, c,
α, β, γ) of (13-14) using the conventional lattice, rather than a1 = a x̂
the Bravais lattice. While this may seem arbitrary, the prim- a2 = b cos γ x̂ + b sin γ ŷ
itive vectors
a3 = c x x̂ + cy ŷ + cz ẑ, (18)
a1 = a x̂ where
a b
a2 = x̂ + ŷ c x = c cos β
2 2
c (cos α − cos β cos γ)
cy =
describe Figure 2 just as well as (17), but have different sin γ
lengths and angles, and there are a multitude of other possi- and
ble sets. There is, however, only one logical way to describe q
the conventional cell, (16). This happens in three dimen- cz = c2 − c2x − c2y .
sions as well. As a general rule,4 (a, b, c, α, β, γ), and
The volume of the triclinic unit cell is
even the number of atoms in a unit cell, are given for the
conventional lattice. The size of the primitive cell has to be V = a b cz sin γ. (19)
inferred from knowledge of the space group. The space groups associated with the triclinic lattice are
We now consider the seven crystal systems, including the given in Table 1.
Bravais lattice, and the space groups associated with each Table 1: The space groups associated with the triclinic Bravais lattice
Bravais lattice. (18) are

4
The one exception to this rule is the rhombohedral lattice, which we 1. P1 2. P1
shall discuss below.

11
5. The Monoclinic Crystal System The space groups associated with the simple monoclinic
lattice are given in Table 2.
In the monoclinic crystal system, the conventional unit
Table 2: The space groups associated with the simple monoclinic Bravais
cell is defined by primitive vectors of arbitrary length, lattice (22) are
where one of the vectors is perpendicular to the other two.
Modern convention chooses this vector to be the one with
3. P2 4. P21 6. Pm
length b (or “unique axis b” in the literature), so that α =
γ = π/2 and β , π/2.5 7. Pc 10. P2/m 11. P21 /m
13. P2/c 14. P21 /c
mP
A3 a3

5.2. Lattice 3: Base-Centered Monoclinic

The base-centered monoclinic lattice is in the same crys-
tal system as the monoclinic lattice, but its periodicity al-
lows an additional translation in the plane defined by a1 and
β a2 , much as in (17). The primitive vectors for the base-
A2 a2
centered monoclinic lattice can be written
A1 a1 a b
a1 = x̂ − ŷ
mC 2 2
a3 a b
a2 = x̂ + ŷ
2 2
a3 = c cos β x̂ + c sin β ẑ. (24)
The volume of the base-centered monoclinic unit cell is
!
1
V= a b c sin β, (25)
2
a1 a2 half that of the conventional unit cell.
The space groups associated with the base-centered mon-
Figure 4: The conventional, simple, and base-centered unit cells for the oclinic lattice are given in Table 3. The labels for these
monoclinic crystal system. space groups all begin with C, indicating the base-centered
The conventional unit cell can be described by the vectors translation associated with these groups. This differs from
the labels for space groups in Table 1 and Table 2, which
begin with P, indicating that the primitive lattice is the con-
A1 = a x̂ ventional lattice.
A2 = b ŷ The International Tables offer two representations of the
base-centered monoclinic space groups, one for “unique
A3 = c cos β x̂ + c sin β ẑ, (20)
axis b” and one for “unique axis c,” where α , π/2 and
and the volume of a conventional unit cell is β = π/2. Space group 5 is then listed as “B2” or “C2” de-
pending on this choice. Most authors ignore this distinction,
V = a b c sin β. (21) as will we.
Table 3: The space groups associated with the base-centered monoclinic
5.1. Lattice 2: Simple Monoclinic Bravais lattice (24) are
The simple monoclinic cell is identical to the conven-
tional cell. Its primitive vectors are identical to (20) 5. C2 8. Cm 9. Cc
12. C2/m 15. C2/c
a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ, (22) 6. The Orthorhombic Crystal System

and the cell volume is just In the orthorhombic system, the conventional unit cell is
a parallelepiped, defined by three mutually orthogonal vec-
V = a b c sin β. (23) tors of unequal length:
A1 = a x̂
5
Note that this orientation differs from that of Setyawan and Cur-
A2 = b ŷ
tarolo [42], who used an unique axis “a” setting. Their angle α would be
γ in our notation. A3 = c ẑ, (26)

12
so that a , b , c, but α = β = γ = π/2. It is a limiting case Table 4: The space groups associated with the simple orthorhombic lat-
tice (28) are
of the conventional monoclinic crystal with β → π/2. The
volume of the conventional unit cell is
16. P222 17. P2221 18. P21 21 2
V = a b c. (27) 19. P21 21 21 25. Pmm2 26. Pmc21
27. Pcc2 28. Pma2 29. Pca21
There are four Bravais lattices in the orthorhombic system.
30. Pnc2 31. Pmn21 32. Pba2
oP
A3 a3 33. Pna21 34. Pnn2 47. Pmmm
48. Pnnn 49. Pccm 50. Pban
51. Pmma 52. Pnna 53. Pmna
54. Pcca 55. Pbam 56. Pccn
57. Pbcm 58. Pnnm 59. Pmmn
A2 a2
60. Pbcn 61. Pbca 62. Pnma
A1 a1

oF oC 6.2. Lattice 5: Base-Centered Orthorhombic

a3
Like the base-centered monoclinic lattice, the base-
a1
centered orthorhombic system allows a translation in one
of the base planes. Unfortunately, the standard plane cho-
a2
sen depends on the space group, as shown in Table 5. Space
groups beginning with C put the translation in the a − b
plane, that is, the plane defined by A1 and A2 (26). In this
a3 a1 a2
case the primitive vectors can be taken to be

oI a b
a1 = x̂ − ŷ
2 2
a b
a2 a2 = x̂ + ŷ
a1 2 2
a3 = c ẑ . (30)

Space groups beginning with A put the translation in the

b − c plane, defined by A2 and A3 . We use the primitive
vectors6
a3

a1 = a x̂
b c
a2 = ŷ − ẑ
2 2
Figure 5: The conventional, simple, face-centered, base-centered, and
b c
body-centered unit cells for the orthorhombic crystal system. a3 = ŷ + ẑ. (31)
2 2

6.1. Lattice 4: Simple Orthorhombic In both cases the volume of the primitive unit cell is
The simple orthorhombic Bravais lattice is identical to abc
the conventional cell V= . (32)
2
a1 = a x̂ There are two primitive base-centered orthorhombic unit
a2 = b ŷ cells in the conventional orthorhombic unit cell.
a3 = c ẑ, (28)
6
Orientation (31) is not used by Setyawan and Curtarolo [42], who
with volume only considered centering in the “C” plane defined by a2 and a3 . A
simple rotation brings the vectors into agreement.
V = abc . (29)
The space groups associated with the simple orthorhom-
bic lattice are given in Table 4.

13
Table 5: The space groups associated with the base-centered orthorhom- The volume of the primitive face-centered orthorhombic
bic lattice. Space groups beginning with C place the base-translation in
the a − b plane and use primitive vectors (30), while space groups begin-
unit cell is
abc
ning with A put the translation in the b − c plane and use the primitive V= , (38)
vectors (31). 4
so that there are four primitive body-centered orthorhombic
20. C2221 21. C222 35. Cmm2 unit cells in the conventional orthorhombic unit cell. The
space groups associated with this lattice, all of which begin
36. Cmc21 37. Ccc2 38. Amm2
with F in standard notation, are given in Table 7.
39. Abm2 40. Ama2 41. Aba2
Table 7: The space groups associated with the face-centered orthorhom-
63. Cmcm 64. Cmca 65. Cmmm bic lattice (37).
66. Cccm 67. Cmma 68. Ccca
22. F222 42. Fmm2 43. Fdd2
69. Fmmm 70. Fddd
6.3. Lattice 6: Body-Centered Orthorhombic
The body-centered orthorhombic lattice has the same
point group and translational symmetry as the simple or-
thorhombic system, with the addition of a translation to the
center of the parallelepiped defined by the vectors (26). Our
standard form of the primitive vectors is
a b c
a1 = − x̂ + ŷ + ẑ
2 2 2
a b c
a2 = x̂ − ŷ + ẑ
2 2 2
a b c
a3 = x̂ + ŷ − ẑ. (33)
2 2 2
The volume of the primitive body-centered orthorhombic
unit cell is
abc
V= . (34)
2
There are two primitive body-centered orthorhombic unit
cells in the conventional orthorhombic unit cell. The space
groups associated with this lattice, all of which begin with
I in standard notation, are given in Table 6.
Table 6: The space groups associated with the body-centered orthorhom-
bic lattice (33).

23. I222 24. I21 21 21 44. Imm2

45. Iba2 46. Ima2 71. Immm
72. Ibam 73. Ibca 74. Imma

6.4. Lattice 7: Face-Centered Orthorhombic

While the base-centered monoclinic lattice allows trans-
lations to one base plane, the face-centered orthorhombic
lattice allows translations to any of the base planes. Our
standard choice for the primitive vectors of this system are
given by
b c
a1 = ŷ + ẑ (35)
2 2
a c
a2 = x̂ + ẑ (36)
2 2
a b
a3 = x̂ + ŷ. (37)
2 2

14
7. The Tetragonal Crystal System with volume
V = a2 c. (42)
In the tetragonal system, like the orthorhombic, the con-
ventional unit cell is a parallelepiped, but two sides are The space groups associated with the simple tetragonal
equal, so that a = b and c , a, while α = β = γ = π/2, lattice are given in Table 8.
and this is a special case of the orthorhombic system. The Table 8: The space groups associated with the simple tetragonal lattice
primitive vectors of the conventional unit cell are (41).

A1 = a x̂
75. P4 76. P41 77. P42
A2 = a ŷ
78. P43 81. P4 83. P4/m
A3 = c ẑ. (39)
84. P42 /m 85. P4/n 86. P42 /n
The volume of the conventional unit cell is 89. P422 90. P421 2 91. P41 22
V = a c. 2
(40) 92. P41 21 2 93. P42 22 94. P42 21 2
Given the similarity between the tetragonal and orthorhom- 95. P43 22 96. P43 21 2 99. P4mm
bic crystal system, we might expect that the tetragonal sys- 100. P4bm 101. P42 cm 102. P42 nm
tem would have four Bravais lattices as well, but the addi- 103. P4cc 104. P4nc 105. P42 mc
tional symmetry generated because b = a reduces this to
two. When b → a, the base-centered orthorhombic Bravais 106. P42 bc 111. P42m 112. P42c
lattice (30) becomes a simple tetragonal lattice, while the 113. P421 m 114. P421 c 115. P4m2
face-centered orthorhombic lattice (37) can be shown to be 116. P4c2 117. P4b2 118. P4n2
identical to a body-centered tetragonal cell [43].
123. P4/mmm 124. P4/mcc 125. P4/nbm
A3 a3
tP 126. P4/nnc 127. P4/mbm 128. P4/mnc
129. P4/nmm 130. P4/ncc 131. P42 /mmc
132. P42 /mcm 133. P42 /nbc 134. P42 /nnm
135. P42 /mbc 136. P42 /mnm 137. P42 /nmc
138. P42 /ncm
A2 a2

A1 a1
7.2. Lattice 9: Body-Centered Tetragonal
tI The body-centered tetragonal system has the same point
group and translational symmetry as the simple tetragonal
system, with the addition of a translation to the center of
a2 a1
the parallelepiped defined by the vectors (39). Our standard
form of the primitive vectors is
a a c
a1 = − x̂ + ŷ + ẑ
2 2 2
a a c
a2 = x̂ − ŷ + ẑ
2 2 2
a3 a a c
a3 = x̂ + ŷ − ẑ. (43)
2 2 2
The volume of the primitive body-centered tetragonal unit
cell is
Figure 6: The conventional, simple, and body-centered unit cells for the a2 c
tetragonal crystal system. V= . (44)
2
There are two primitive body-centered tetragonal unit cells
7.1. Lattice 8: Simple Tetragonal
in the conventional tetragonal unit cell. The space groups
The simple tetragonal Bravais lattice is identical to the associated with this lattice, all of which begin with I in stan-
conventional cell dard notation, are given in Table 9.
a1 = a x̂
a2 = a ŷ
a3 = c ẑ, (41)

15
Table 9: The space groups associated with the body-centered tetragonal
hP
lattice (43). A3 a3

79. I4 80. I41 82. I4

87. I4/m 88. I41 /a 97. I422
98. I41 22 107. I4mm 108. I4cm
A2 a2
109. I41 md 110. I41 cd 119. I4m2 γ=120°
120. I4c2 121. I42m 122. I42d A1 a1

139. I4/mmm 140. I4/mcm 141. I41 /amd

hR
142. I41 /acd

8. The Trigonal Crystal System

The trigonal crystal system is defined by a three-fold ro-

tation axis, and can be generated from the cubic crystal sys-
a3 a2
tem (Section 10) by stretching the cube along its diagonal.
The symmetry requires the primitive vectors to have the
form a = b, α = β = π/2, γ = 120◦ .7 The trigonal system a1
is a limiting case of the simple monoclinic Bravais lattice
(22), with β = 120◦ . It can also be obtained from the base-
√
centered orthorhombic Bravais lattice (30) with b = 3a. Figure 7: The conventional, simple (hexagonal), and rhombohedral unit
The conventional unit cell is described by the vectors cells for the trigonal crystal system.
√
a 3
A1 = x̂ − a ŷ 8.1. Lattice 10: Hexagonal
2 √2 Somewhat confusingly, what might be called the simple
a 3 trigonal Bravais lattice is known as the hexagonal lattice. It
A2 = x̂ + a ŷ
2 2 shares the same primitive vectors, but not point operations,
A3 = c ẑ. (45) as the hexagonal crystal system (9). The primitive vectors
are identical to those of the conventional cell,
There are two Bravais lattices in the trigonal system. √
a 3
a1 = x̂ − a ŷ
We could take γ = 60◦ , but in that case the three-fold rotation axis
7 2 √2
is not obvious from the primitive vectors. a 3
a2 = x̂ + a ŷ
2 2
a3 = c ẑ. (46)
The volume of the primitive cell is
√ 
 3  2
V =   a c. (47)
2
The space groups associated with the (trigonal) hexago-
nal lattice are given in Table 10.
Table 10: The space groups associated with the (trigonal) hexagonal lat-
tice (46).

143. P3 144. P31 145. P32

147. P3 149. P312 150. P321
151. P31 12 152. P31 21 153. P32 12
154. P32 21 156. P3m1 157. P31m
158. P3c1 159. P31c 162. P31m
163. P31c 164. P3m1 165. P3c1

16
8.2. Lattice 11: Rhombohedral We can define the rhombohedral lattice in two ways: as a
The rhombohedral Bravais lattice has the periodicity of trigonal lattice with additional translational vectors, or as a
the conventional trigonal cell (45), with the addition of two “simple” lattice with equal primitive vectors making equal
translation vectors, 2/3A1 + 1/3A2 + 1/3A3 and 1/3A1 + angles with one another. The International Tables addresses
2/3A2 + 2/3A3 . this ambiguity by listing atomic positions for the rhombo-
The primitive vectors can be taken in the form hedral lattice in a “hexagonal setting,” where all coordinates
are referenced to the conventional cell (45), and in a “rhom-
a a c
a1 = x̂ −  √  ŷ + ẑ bohedral setting,” where the coordinates are referenced to
2 2 3 3 (52). To further confuse matters, the unit cell’s dimensions
a c might be reported in terms of (a, c) from (45), or in terms
a2 = √ ŷ + ẑ
3 3 of (a0 , α) from (52). An article might say that there were N
a a c atoms in the rhombohedral cell, or 3N atoms in the conven-
a3 = − x̂ −  √  ŷ + ẑ, (48)
2 2 3 3 tional cell. One has to pay attention to the context.
In the database, we will report the lattice parameters of
and the volume of the primitive cell is one-third that of the the system by giving a and c, since that is the usual crys-
conventional cell, tallographic practice. However, we will record atomic posi-
! tions using the primitive vectors (48), since computer calcu-
2
V = √ a2 c. (49) lations work best with the smallest number of atoms needed
3 to describe the system.
The space groups associated with the rhombohedral lat-
The vectors (48) are all of identical length,
tice are given in Table 11.
r
a2 c2 Table 11: The space groups associated with the rhombohedral lattice
|a1 | = |a2 | = |a3 | = + ≡ a0 , (50) (48).
3 9
or, equivalently, a = b = c ≡ a0 , where we designate the 146. R3 148. R3 155. R32
common length as a0 to distinguish it from the length of the
160. R3m 161. R3c 166. R3m
first two vectors in the conventional lattice. The vectors also
make equal angles with each other 167. R3c

2c2 − 3a2
!
α = β = γ = cos −1

. (51)
2 c2 + 3a2 9. The Hexagonal Crystal System

Equations (50) and (51) provide another definition of the The hexagonal crystal system has a six-fold rotation axis.
rhombohedral lattice. We can show this by writing the prim- There is only one Bravais lattice in this system, the hexag-
itive vectors in a form that depends only on the common onal Bravais lattice given by (45) and (46), so the conven-
length and separation angle,8 tional and primitive lattices are equivalent.
The space groups associated with the hexagonal crystal
sin α x̂
 

  2

 system and lattice are given in Table 12.
a1 = a0 
 − √1 sin α2 ŷ  Table 12: The space groups associated with the hexagonal crystal system
 q  3

 and lattice.
 + 1 4 cos2 α − 1 ẑ 
3 2
 √  168. P6 169. P61 170. P65
2/ 3 sin α2 ŷ
 
 
a2 = a0  q 1  
171. P62 172. P64 173. P63
+ 3 4 cos2 α2 − 1 ẑ
 
174. P6 175. P6/m 176. P63 /m
− sin α x̂
 
 
   2  177. P622 178. P61 22 179. P65 22
a3 = a0 
 − √1 sin α2 ŷ  .

(52) 180. P62 22 181. P64 22 182. P63 22
 q  3 
 + 1 4 cos2 α − 1 ẑ  183. P6mm 184. P6cc 185. P63 cm
3 2
186. P63 mc 187. P6m2 188. P6c2
8
An alternative orientation is given by Setyawan and Curtarolo [42], 189. P62m 190. P62c 191. P6/mmm
who only give the primitive vectors in this (a0 , α) setting. The primi- 192. P6/mcc 193. P63 /mcm 194. P63 /mmc
tive vectors used for their rhombohedral cell (section A.11) differ from
(52) only by the orientation of the vectors relative to the Cartesian axes.
Their choice is simpler for computational purposes, but does not show
the relationship between (48) and (52).

17
10. The Cubic Crystal System 10.1. Lattice 12: Simple Cubic
The simple cubic system is identical to the conventional
The cubic crystal system is defined as having the sym-
cubic unit cell
metry of a cube: the conventional unit cell can be rotated
by 90◦ about any axis, or by 180◦ around an axis running a1 = a x̂
through the center of two opposing cube edges, or by 120◦ a2 = a ŷ
around a body diagonal, and retain the same shape. The
a3 = a ẑ, (55)
conventional cell then takes the form
with volume
A1 = a x̂
V = a3 . (56)
A2 = a ŷ
This can also be considered as a rhombohedral lattice (48)
A3 = a ẑ, (53) with α = π/2. The space groups associated with this lattice
are given in Table 13.
with unit cell volume
Table 13: The space groups associated with the simple cubic lattice (55).
V = a3 . (54)

This is the limiting case of both the orthorhombic (26) and 195. P23 198. P21 3 200. Pm3
tetragonal (39) systems when all primitive vectors are equal 201. Pn3 205. Pa3 207. P432
in length. There are three Bravais lattices in the cubic sys-
tem. 208. P42 32 212. P43 32 213. P41 32

cP 215. P43m 218. P43n 221. Pm3m

A3 a3
222. Pn3n 223. Pm3n 224. Pn3m

10.2. Lattice 13: Face-Centered Cubic

The face-centered cubic lattice can be derived from its
A2 a2
predecessors in the orthorhombic and tetragonal systems,
A1 a1 having the same periodicity as its simple cubic parent with
the addition of a translation from one corner of the cube
cF
to the center of any face. Our standard face-centered cubic
primitive vectors have the form
a1
a a
a2 a1 = ŷ + ẑ (57)
2 2
a a
a2 = x̂ + ẑ (58)
2 2
a a
a3 a3 = x̂ + ŷ, (59)
2 2
cI and the primitive cell volume is
a3
a2 a1 V= . (60)
4
There are four face-centered cubic primitive cells in the con-
ventional cubic cell. The face-centered cubic lattice can be
considered as a rhombohedral lattice where α = 60◦ . The
space groups associated with this lattice are given in Ta-
a3
ble 14.
Table 14: The space groups associated with the face-centered cubic lat-
tice (57).

Figure 8: The conventional, simple, face-centered, and and body-

centered unit cells for the cubic crystal system. 196. F23 202. Fm3 203. Fd3
209. F432 210. F41 32 216. F43m
219. F43c 225. Fm3m 226. Fm3c
227. Fd3m 228. Fd3c

18
10.3. Lattice 14: Body-Centered Cubic This table gives a set of Wyckoff positions, so called be-
Like its predecessors in the orthorhombic and tetragonal cause Wyckoff denoted all possible positions for the 230
systems, the body-centered cubic crystal has the same peri- three dimensional space groups [40]. The first set of points
odicity as its parent with the addition of a translation from (4b) refer to the general points for the c1m1 system, and
one corner of the cube to its center. Our standard body- refer to atomic positions based on the conventional rectan-
centered cubic primitive vectors have the form gular unit cell (16).9 This says that there are atoms located
at two basis vectors
a a a
a1 = − x̂ + ŷ + ẑ (61)
2 2 2 B1 = x A1 + y A2 = x a x̂ + y b ŷ
a a a
a2 = x̂ − ŷ + ẑ (62) B2 = −x A1 + y A2 = −x a x̂ + y b ŷ. (65)
2 2 2
a a a
a3 = x̂ + ŷ − ẑ, (63) Note, however, the “Coordinates +(1/2, 1/2)” entry in Ta-
2 2 2
ble 16. This means that each position (x, y) has a duplicate
and the primitive cell volume is position at (1/2 + x, 1/2 + y), giving rise to two more atomic
positions
a3
V= . (64) ! !
2 1 1
B1 =
0
+ x A1 + + y A2
There are two body-centered cubic primitive cells in the 2 2
! !
conventional cubic cell. The body-centered cubic lattice 1 1
= + x a x̂ + + y b ŷ
can be considered as a rhombohedral lattice where α = 2 2
cos−1 (−1/3) ≈ 109.47◦ . The space groups associated with
! !
1 1
this lattice are given in Table 15. B2 =
0
− x A1 + + y A2
2 2
! !
Table 15: The space groups associated with the body-centered cubic lat- 1 1
tice (61). = − x a x̂ + + y b ŷ. (66)
2 2

197. I23 199. I21 3 204. Im3 This extra shift of (1/2, 1/2) occurs because plane group
206. Ia3 211. I432 214. I41 32 c1m1 is defined on a centered rectangular lattice, and this
shift gives the extra atomic positions in the conventional
217. I43m 220. I43d 229. Im3m unit cell. We can see this by setting x = y = 0 in (66),
230. Ia3d as then both vectors correspond to primitive vector a2 in
the Bravais lattice (17). Indeed, we can express the atomic
positions in terms of a1 and a2 :
11. Locating the atoms in the unit cell
B1 = (x1 − y1 ) a1 + (x1 + y1 ) a2
Section 3 describes the Bravais lattices that occur in three = x1 a x̂ + y1 b ŷ
dimensional space. Just describing the lattice, however,
B2 = − (x1 + y1 ) a1 + (y1 − x1 ) a2
does not describe the complete crystal system. We must also ! !
find the positions of the atoms in the primitive (or conven- 1 1
= − x1 a x̂ + + y1 b ŷ. (67)
tional) unit cell. These positions are restricted by the crystal 2 2
system, Bravais lattice, and space group that the system is
What about the other line in Table 16? If we set x = 0,
in.
the (4b) Wyckoff positions both become (0, y), which means
We will illustrate this using our two-dimensional cen-
that instead of two atoms in the primitive cell, only one is
tered rectangular lattice (17). There are seventeen plane
allowed. In the conventional cell there are two such atoms,
groups in two dimensions [44]. Two are centered rectan-
so this is known as the (2a) Wyckoff position. In terms of
gular plane groups, c1m1 (#5) and c2mm (#9). If we look at
the primitive Bravais lattice this atom is located at
the International Tables [16] or Bilbao server [17], we will
find a table that looks much like Table 16. B3 = −y2 a1 + y2 a2 = y2 b ŷ. (68)
Table 16: The Wyckoff positions for the plane group c1m1 (#5). This is
a somewhat simplified version of the table, as we neglect the site sym-
metries of each point. See Refs. [16] and [17] for complete information. 9
Wyckoff positions are labeled by letter in descending order, from
the most general symmetry to the most restrictive. Space group Pm3n
(#223), for example, has twelve Wyckoff positions. The most general,
Wyckoff Position Coordinates +(1/2, 1/2) which has forty-eight operations, is labeled (48l). Space group Pmmm
(4b) (x,y) (-x, y) (#47) has twenty seven Wyckoff positions, so its most general one is
denoted (8A).
(2a) (0,y)

19
 (4b) 12.1. The Database
(2a)
For each structure in the database, we have

Title: The title gives a brief description of the entry. If

A2
available this will include the mineral name, chemical
formula, and the Strukturbericht Designation. In the
a2 case where an element or compound exists in multiple
A1 phases, the title may also list the space group, if that is
a1 necessary to distinguish one phase from another.
b
Diagrams: Four different views are shown for the struc-
ture: along each axis, and a tilted view. The boundaries
of the conventional unit cell are also shown. For cells
a with trigonal (including rhombohedral) and hexagonal
symmetry we also show two views of the structure con-
taining three conventional cells. This allows us to see
Figure 9: A two-dimensional centered rectangular crystal system in the full trigonal/hexagonal symmetry of the system.
plane group c1m1.
Prototype: Each structure has a prototype compound
One possible arrangement of this crystal system is shown which represents all compounds with that structure.
in Figure 9. The squares represent (4b) atoms, while the For example, the prototype of the rock salt structure
diamonds are (2a) atoms. There are two (2a) atoms and is NaCl.
four (4b) atoms in each conventional unit cell, bounded by
the solid lines, and one (2a) atom and two (4b) atoms in AFLOW prototype label: The standardized name of a
each primitive cell, bounded by the dashed lines. prototype, including stoichiometry, Pearson symbol,
Table 16 could easily have been written with (4b) posi- space group, and Wyckoff positions of the atoms.
tions (x, y) (x, −y) and (4a) positions (x, 0), i.e. we could
have rotated the lattice by 90◦ . The choice made here is a Strukturbericht designation: This gives the Strukturber-
matter of convention. This convention persists in the three icht symbol for the structure, if one is defined.
dimensional case, and explains why some base-centered or- Pearson symbol: These were defined by W. B. Pearson [9]
thorhombic space groups (Table 5) use the “A” orientation to give a shorthand description of a crystal structure. A
rather than the “C” orientation. For example, space group Pearson symbol has three parts
Amm2 (#38) has the (2a) Wyckoff position (00z). If we used
the equivalent space group C2mm, the resulting Wyckoff 1. The crystal system designates each crystal system
position would be (x00). Keeping with convention demands by a letter:
that we rotate the system. 1.1. a: The triclinic system
In the listings below, we will follow convention by giv- 1.2. m: The monoclinic system
ing the lattice coordinates (a, b, c, α, β, γ) in terms of the
1.3. o: The orthorhombic system
conventional lattice for the crystal system, and the atomic
positions in terms of the coordinates of the corresponding 1.4. t: The tetragonal system
Wyckoff position. However, we will describe the unit cell 1.5. h: The trigonal and hexagonal system, com-
using the Bravais vectors of the primitive lattices in Sec- bined
tion 3, and describe the lattice coordinates of an atom rel- 1.6. c: The cubic system
ative to the these vectors. The lattice coordinates of atom 2. The lattice type designates the type of lattice in
B1 , above, will be given as (x − y), (x + y). Finally, we will the crystal system:
only list atomic positions in the primitive cell, not the con-
2.1. P: A primitive (simple) lattice. Used when
ventional unit cell. This means, e.g., that we will only give
the primitive and conventional lattices are
the positions of four atoms for a Wyckoff position of (8c)
identical
for a body-centered orthorhombic cell.
2.2. C: A base-centered lattice. The label could
be A, B, or C, depending upon the base cho-
12. Description of a Database Entry sen, but C is usually chosen for all orienta-
The current database consists of 288 entries. This sec- tions. To avoid confusion, the symbol “S” is
tion describes the format of a database entry, as well as an often used in place of C.
outline of the CIF and POSCAR files. 2.3. I: A body-centered lattice
2.4. F: A face-centered lattice

20
 2.5. R: A rhombohedral lattice following syntax: --proto=label:A:A:B... or
3. The number of atoms in the cell is given in the use real element names using the following syntax:
final field. For most systems this is in the con- --proto=label:Ag:Cd:Zr.... After the generation
ventional cell. As an example, consider copper, of the prototype, the software will alphabetically
which is the prototype for the face-centered cu- reorder the atoms. Note that the total number of
bic (Strukturbericht A1) system. It has a face- specified species (if provided) and parameters need to
centered cubic lattice, with one atom in the prim- correspond to the exact requirements of the prototype
itive cell. This means that there are four atoms in otherwise AFLOW will prematurely terminate with an
the conventional cubic cell, so the Pearson sym- error message.10
bol of copper is cF4.
Rhombohedral systems : All crystal structures are
An exception arises for the rhombohedral struc-
generated in AFLOW using the specifications of
ture. If a rhombohedral system has five atoms in
this document. Rhombohedral systems can be
the primitive cell, then the Pearson Symbol might
represented in either the rhombohedral or hexag-
be hR5 or hR15, the number of atoms in the con-
onal settings. While the default is rhombohedral,
ventional hexagonal unit cell. This depends upon
a user can obtain the hexagonal setting by using
the author. We will use the number of atoms in
the optional keyword --hex.
the primitive cell. The AFLOW framework does
the same [21, 22, 23, 24]. Reference: The journal article for the structure. If the
A further complication arises because the num- structure was found in one of the standard locations
ber of atoms in the Pearson symbol might be re- (Pearson’s Handbook, Pauling File, AMCD, etc.) then
placed by the number of formula units. Wurtzite the reference to that entry is also given, under the label
(Strukturbericht B4) is a hexagonal crystal, with Found in.
two atoms of sulfur and two atoms of zinc. Its
Pearson symbol is hR4. However, there are two Other compounds (elements) with this structure:
Zn-S units in the cell, so it is often referred to as One prototype phase may be observed with many dif-
2H. While this is not strictly a Pearson symbol, ferent chemical compositions. This item provides a
it is Pearson-like, and one must be aware of the partial list for some compounds. Pearson’s Hand-
difference. book [10] provides a detailed list for intermetallic com-
pounds.
Space group number: The crystal’s space group in the In-
ternational Tables. Primitive vectors: Primitive vectors are given in the stan-
dard orientations listed in Section 2. A small figure
Space group symbol: We use the International Tables’ next to the listing of the vectors shows the primitive
space group symbol, in the standard orientation. vectors as well as outlining the primitive and conven-
tional cells of the structure.
AFLOW prototype command: The command used to
generate this structure in the AFLOW [21, 22, 23, 24] Basis vectors: The position of each atom in the primitive
software system. The choice of the prototype cell is defined by its
is performed with the keyword --proto=label
where the label is the standardized name. 1. Lattice Vector: The label BN , where N is the
The prototype’s degrees of freedom, internal number of the atom in the primitive cell.
and external, are specified with the keyword 2. Lattice Coordinates: Lattice coordinates are de-
--params=parameter_1,parameter_2,... with termined from the Cartesian coordinates of the
the parameters separated by commas. Note that system using (11).
while most prototype labels are unique, there are 3. Cartesian Coordinates: These are determined
a few cases where the same geometrical structure from the Wyckoff positions and the lattice pa-
could be generated through more than one proto- rameters of the conventional primitive cell. If the
type by modifying the parameters. By default, the Wyckoff position of a particular site is (xn , yn ,
--proto keyword generates structures where the zn ), the Cartesian coordinates will be determined
species are fictitiously taken as A, B, C, etc. The from the position
user can override their order using the following
syntax: --proto=label:A:B:C... (after the colon xn A1 + yn A2 + zn A3 ,
“:” any permutation of A, B, C. . . separated by
colons “:”). The user can also associate the same 10
Generation of the prototypes presented in this article is supported by
species with two or more different types using the
the AFLOW software v3.2 and above.

21
 where the Ai , describe the conventional unit cell. _journal_. . . : Entries describing the journal reference, in-
An exception is again made for rhombohedral cluding name, and publication year, first and last page.
structures, where we use the rhombohedral set-
ting of the space group and vectors (48) to ex- _publ_Section_title: The title of the article.
pand into Cartesian coordinates. # Found in: If we found the reference via another source,
Each Wyckoff position in the crystal is given a that source is given here. This is not part of the CIF
subscript, e.g. the third Wyckoff position in a standard, hence the hashtag.
given structure will have coordinates (x3 , y3 , z3 ).
A coordinate fixed by symmetry is replaced by _aflow_proto: The AFLOW command to generate the
its value, so x2 is replaced by zero in (68). structure.
4. The Wyckoff Position: From the International _aflow_params: The AFLOW parameters indicating the
Tables. There may be multiple instances of a degrees of freedom required to generate the structure.
given Wyckoff position in a structure. Although
the number in the Wyckoff position indicates the _aflow_params_values: The values of the AFLOW param-
number of atoms in the conventional cell, we will eters used to generate the particular structure proto-
only give the basis vectors for atoms in the prim- type.
itive cell.
_aflow_Strukturbericht: The Strukturbericht designation
5. The Atomic Label: The chemical symbol for the of the structure.
atom at the current site. If there are multiple
Wyckoff positions with the same species of atom, _aflow_Pearson: The Pearson symbol of the structure.
a Roman numeral appears after the atom type.
_symmetry_space_group_name_Hall: The name of the
For example, if a structure has oxygen atoms
space group in Hall notation.
on (2e) and (4f) Wyckoff positions, the oxygen
atoms on the (2e) site will be labeled “O I,” while _symmetry_space_group_name_H-M: The name of the
the atoms on the (4f) site will be labeled “O II.” space group in Hermann-Mauguin notation.

12.2. Visualization _symmetry_Int_Tables_number: The number of the

Each structure is accompanied by a graphic showing the space group in the International Tables.
conventional unit cell of the structure looking down each
_cell_length_(abc): The lengths (13) of the primitive vec-
of the cell’s primitive vectors, and in an oblique representa-
tors of the unit cell, in Ångstroms.
tion which provides an overall view of the structure. These
figures were drawn from the accompanying CIF file using _cell_angle_(alpha beta gamma): The angles (14) be-
Jmol [45]. tween the primitive vectors, in degrees.

12.3. The Crystallographic Information File (CIF) _space_group_symop_operation_xyz: The combination

The Crystallographic Information File [31] (CIF) is the of rotations, reflections, and translations allowed for
standard method for crystallographic information inter- the space group. For example, an entry for the two-
change. There is a CIF file for the prototype material of dimensional c1m1 space group in Table 16 would have
each structure, generated by FINDSYM [46], and modified by the form
us to include the references in CIF format. The CIF file can
be used for visualization, and programs such as CIF2cell 1 x,y
[47] can use it to generate input for electronic structure pro- 2 -x,y
grams. Note, the coordinates in the CIF may not exactly 3 x+1/2,y+1/2
match the coordinates in the reference. Some coordinates 4 -x+1/2,y+1/2
may have been shifted for visualization purposes. We use
the following features of the CIF format: so that the complete crystal structure can be deter-
mined from this table and the atomic Wyckoff posi-
_chemical_name_mineral: The common name of the tions at the end of the CIF file.
structure, if one exists
_atom_site_. . . : This describes the atomic positions of the
_chemical_formula_sum: The chemical formula of the atoms at each Wyckoff site in the crystal. There is one
structure, in computer readable form, e.g. KClO3 entry for each occupied Wyckoff position, the remain-
would be written K Cl O3. ing atoms are derived from the space group operations
above. Each line contains:
_publ_author_name: The authors of the reference

22
 1. A label, usually the atom type with a number. 1.1. The first field contains the AFLOW prototype la-
2. The atomic symbol for the atom occupying this bel for this structure.
position in the crystal. 1.2. The second field contains the AFLOW parame-
3. The multiplicity of the Wyckoff site, for example, ters that have degrees of freedom and the values
if the site was “2e” the number here would be “2.” needed to create this structure.

4. The Wyckoff label, in our example “e.” 1.3. The third field contains the space group name,
both in International and Schönflies formats, the
5. The x, y, and z coordinates of the atom, usually space group number, and the Wyckoff positions
written to five decimal places. occupied in this structure.
6. The occupancy, to allow for partially filled sites. 1.4. The fourth field is the Pearson symbol.
A proper CIF file completely describes a crystal. The 1.5. The fifth field is the Strukturbericht designation,
standard even allows for a complete article to be submitted if any.
as a CIF file. 1.6. The sixth field is the prototype’s chemical for-
mula.
12.4. The POSCAR File 1.7. The seventh field is the mineral name, if known;
By default, the prototype is generated in the POSCAR for- or, in the case of substances with multiple phases,
mat, which is the standard description of a crystallographic the phase name, e.g. “alpha” or “beta”.
system used in VASP [32]. While the information it provides 1.8. The final field is an abbreviated reference for the
is identical to that in the CIF file, we list it here because it ex- structure.
plicitly shows the construction of the primitive unit cell and
the positions of all the atoms in the unit cell. The POSCAR 2. The second line is a scale factor. All Cartesian compo-
files provided in the database are an annotated version of nents in the lines below are multiplied by this factor.
the VASP format for the prototype material, and can easily 3. The third, fourth, and fifth lines contain the Cartesian
be edited for use with other materials with the same space components of the primitive vectors, one per line. If
group and occupied Wyckoff positions. A typical example the scale factor in line two is unity, these distances are
is for pyrite, FeS2 : in Ångstroms.
AB2_cP12_205_a_c & \\ 4. The sixth line (only in VASP version 5 and above) gives
a,x2 --params=5.417,0.3851 & Pa-3 T_h^6 \\ the names of the elements in the unit cell. We list
#205 (ac) & cP12 & C2 & FeS2 & Pyrite & \\ the elements in alphabetical order by chemical symbol.
Bayliss, Am. Min. 62, 1168-72 (1977) The VASP POTCAR file must also list the elements in
1.0000000000000000 this order.
5.41700 0.00000 0.00000
5. The seventh line contains the number of atoms of each
0.00000 5.41700 0.00000
element type, in the same order as the previous line.
0.00000 0.00000 5.41700
Fe S 6. Direct in line eight indicates that the atomic positions
4 8 are in lattice coordinates. We will always use this form.
Direct
7. The remaining lines list the positions of the atoms
0.00000 0.00000 0.00000 Fe (4a)
in the primitive cell, one line per atom. The three
0.00000 0.50000 0.50000 Fe (4a)
numbers are the lattice coordinates. In our annotated
0.50000 0.00000 0.50000 Fe (4a)
file this is followed by the atomic label, and then the
0.50000 0.50000 0.00000 Fe (4a)
Wyckoff position occupied. The atoms are ordered by
0.11490 0.61490 0.88510 S (8c)
species, in agreement with lines six and seven.
0.11490 0.88510 0.38510 S (8c)
0.38510 0.11490 0.88510 S (8c) While the POSCAR file is unique to VASP other elec-
0.38510 0.38510 0.38510 S (8c) tronic structure codes use similar formats and the informa-
0.61490 0.61490 0.61490 S (8c) tion in the POSCAR can be easily converted into the required
0.61490 0.88510 0.11490 S (8c) form. If this is not possible, programs such as CIF2cell [47]
0.88510 0.11490 0.61490 S (8c) can use the CIF file to generate the electronic structure input
0.88510 0.38510 0.11490 S (8c) in a variety of forms.

1. The first line, separated into four lines here, has eight 12.5. Quantum ESPRESSO, ABINIT, and FHI-AIMS Formats
fields, separated by ampersands: The user can generate prototypes in the Quantum
ESPRESSO[48], ABINIT [49], and FHI-AIMS [50] formats

23
with the keywords --qe, --abinit, or --aims, respec-
tively. Example: aflow --proto=label --params=...
--qe. Other formats will be added in the future.

13. Conclusion

This article presents The AFLOW Library of Crystallo-

graphic Prototypes, an updated version of the original Crys-
tal Lattice Structures web page. We present a complete
description of 288 crystal structures, including the space
group, Pearson and Strukturbericht symbols, primitive vec-
tors, basis vectors, and references to the literature.

14. Acknowledgments

The authors would like to thank D. A. Papaconstantopou-

los, who first proposed the Crystal Lattice Structures data-
base, and R. Benjamin Young, who help set up the original
web site in the summer of 1995. Special thanks are due to
the H. Stokes, for providing updates to the FINDSYM code,
and to the librarians at the U.S. Naval Research Laboratory
Ruth H. Hooker Research Library, who tracked down many
dozens of research articles which are not yet available on-
line. M. J. Mehl is supported under contract from Duke
University. We also acknowledge support by the by DOD-
ONR (N00014-13-1-0635, N00014-15-1-2863, N00014-
16-1-2781). C. Toher and S. Curtarolo acknowledge par-
tial support from the DOE (DE-AC02-05CH11231), specif-
ically the Basic Energy Sciences program under Grant #ED-
CBEE. D. Hicks acknowledges support from the Depart-
ment of Defense through the National Defense Science and
Engineering Graduate (NDSEG) Fellowship Program. The
AFLOW consortium would like to acknowledge the Duke
University Center for Materials Genomics and the CRAY
corporation for computational support.

24
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[26] J. E. Saal, S. Kirklin, M. Aykol, B. Meredig, chap. 6, pp. 169–175.
and C. Wolverton, Materials Design and Dis-
[38] E. S. Fedorov, Symmetry of Crystals, no. 7 in Ameri-
covery with High-Throughput Density Functional
can Crystallographic Association Monograph (Amer-
Theory: The Open Quantum Materials Database
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(OQMD), JOM 65, 1501–1509 (2013), doi:10.1007/
Translated from the original 1891 Russian publication
s11837-013-0755-4.
by David and Katherine Harker.
[27] M. Scheffler, C. Draxl, and Computer Center of the [39] A. M. Schönflies, Theorie der Kristallstruktur (Gebr.
Max-Planck Society, Garching, The NoMaD Reposi- Bornträger, Berlin, 1891).
tory: http://nomad-repository.eu (2014).
[40] R. W. G. Wyckoff, The Analytical Expression of the
[28] G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and Results of the Theory of Space Groups, vol. 318
B. Kozinsky, AiiDA: automated interactive infrastruc- (Carnegie Institution of Washington, Washington DC,
ture and database for computational science, Comput. 1922).
Mater. Sci. 111, 218–230 (2016).
[41] J. K. Cockcroft, A Hypertext Book of Crystallographic
[29] M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notes- Space Group Diagrams and Tables (Birkbeck College,
tine, A. Gamst, M. Sluiter, C. K. Ande, S. van der University of London, 1999).
Zwaag, J. J. Plata, C. Toher, S. Curtarolo, G. Ceder,
K. A. Persson, and M. D. Asta, Charting the Com- [42] W. Setyawan and S. Curtarolo, High-throughput elec-
plete Elastic properties of Inorganic Crystalline Com- tronic band structure calculations: Challenges and
pounds, Sci. Data 2 (2015), doi:10.1038/sdata.2015.9. tools, Comput. Mater. Sci. 49, 299–312 (2010), doi:
10.1016/j.commatsci.2010.05.010.
[30] C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta,
M. Buongiorno Nardelli, and S. Curtarolo, High- [43] N. W. Ashcroft and N. D. Mermin, Solid State Physics
Throughput Computational Screening of thermal con- (Holt, Reinhart and Winston, 1976), chap. 7, pp. 115–
ductivity, Debye temperature and Grüneisen param- 117.
eter using a quasi-harmonic Debye Model, Phys. [44] A. Nelson, H. Newman, and M. Shipley, 17 Plane
Rev. B 90, 174107 (2014), doi:10.1103/PhysRevB.90. Symmetry Groups (2012). From the Andres Caicedo
174107. Teaching Blog.
[31] S. R. Hall and B. McMahon, eds., Interna- [45] R. M. Hanson, J. Prilusky, Z. Renjian, T. Nakane, and
tional Tables for Crystallography, vol. G: Defini- J. L. Sussman, Jmol An open-source Java viewer for
tion and exchange of crystallographic data (Interna- chemical structures in 3D.
tional Union of Crystallography, 2006), doi:10.1107/
97809553602060000107. [46] H. T. Stokes and D. M. Hatch, FINDSYM: program
for identifying the space-group symmetry of a crys-
[32] G. Kresse and J. Hafner, Ab initio molecular dy- tal, J. Appl. Crystallogr. 38, 237–238 (2005), doi:
namics for open-shell transition metals, Phys. Rev. B 10.1107/S0021889804031528.
48, 13115–13118 (1993), doi:10.1103/PhysRevB.48.
13115. [47] T. Björkman, CIF2Cell Available from SourceForge.

[33] M. Lax, Symmetry Principles in Solid State and [48] P. Giannozzi, S. Baroni, N. Bonini, M. Calandra,
Molecular Physics (J. Wiley, New York, 1974). R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti,
M. Cococcioni, I. Dabo, A. D. Corso, S. de Giron-
[34] N. W. Ashcroft and N. D. Mermin, Solid State Physics coli, S. Fabris, G. Fratesi, R. Gebauer, U. Ger-
(Holt, Reinhart and Winston, New York, 1976). stmann, C. Gougoussis, A. Kokalj, M. Lazzeri,

26
 L. Martin-Samos, N. Marzari, F. Mauri, R. Maz-
zarello, S. Paolini, A. Pasquarello, L. Paulatto,
C. Sbraccia1, S. Scandolo, G. Sclauzero, A. P. Seitso-
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QUANTUM ESPRESSO: a modular and open-source
software project for quantum simulations of materials,
J. Phys. Condens. Matter 21, 395502 (2009).

[49] X. Gonze, J. M. Beuken, R. Caracas, F. Detraux,

M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete,
G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami,
P. Ghosez, J. Y. Raty, and D. Allan, First-principles
computation of material properties: the ABINIT
software project, Comput. Mater. Sci. 25, 478–492
(2002), doi:10.1016/S0927-0256(02)00325-7.

[50] V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu,

X. Ren, K. Reuter, and M. Scheffler, Ab initio molec-
ular simulations with numeric atom-centered orbitals,
Comput. Phys. Commun. 180, 2175–2196 (2009), doi:
10.1016/j.cpc.2009.06.022.

27
FeS2 (P1) Structure: AB2_aP12_1_4a_8a

Prototype : FeS2
AFLOW prototype label : AB2_aP12_1_4a_8a
Strukturbericht designation : None
Pearson symbol : aP12
Space group number : 1
Space group symbol : P1
AFLOW prototype command : aflow --proto=AB2_aP12_1_4a_8a
--params=a, b/a, c/a, α, β, γ, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 ,
y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11 , x12 , y12 , z12

• This structure is just a slightly distorted version of pyrite (C2), with no rotational symmetry whatsoever.

Triclinic primitive vectors:

a1 = ax̂
a2 = b cos γ x̂ + b sin γ ŷ
a3 = c x x̂ + cy ŷ + cz ẑ

cx = c cos β
cy = c (cos α − cos β cos γ)/ sin γ
q
cz = c2 − c2x − c2y

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 =  1 a + y1 b cos γ + z1 c x ) x̂ +
(x (1a) Fe I
y1 b sin γ + z1 cy ŷ + z1 cz ẑ
B2 = x2 a1 + y2 a2 + z2 a3 =  2 a + y2 b cos γ + z2 c x ) x̂ +
(x (1a) Fe II
y2 b sin γ + z2 cy ŷ + z2 cz ẑ

28
 B3 = x3 a1 + y3 a2 + z3 a3 =  3 a + y3 b cos γ + z3 c x ) x̂ +
(x (1a) Fe III
y3 b sin γ + z3 cy ŷ + z3 cz ẑ
B4 = x4 a1 + y4 a2 + z4 a3 =  4 a + y4 b cos γ + z4 c x ) x̂ +
(x (1a) Fe IV
y4 b sin γ + z4 cy ŷ + z4 cz ẑ
B5 = x5 a1 + y5 a2 + z5 a3 =  5 a + y5 b cos γ + z5 c x ) x̂ +
(x (1a) SI
y5 b sin γ + z5 cy ŷ + z5 cz ẑ
B6 = x6 a1 + y6 a2 + z6 a3 =  6 a + y6 b cos γ + z6 c x ) x̂ +
(x (1a) S II
y6 b sin γ + z6 cy ŷ + z6 cz ẑ
B7 = x7 a1 + y7 a2 + z7 a3 =  7 a + y7 b cos γ + z7 c x ) x̂ +
(x (1a) S III
y7 b sin γ + z7 cy ŷ + z7 cz ẑ
B8 = x8 a1 + y8 a2 + z8 a3 =  8 a + y8 b cos γ + z8 c x ) x̂ +
(x (1a) S IV
y8 b sin γ + z8 cy ŷ + z8 cz ẑ
B9 = x9 a1 + y9 a2 + z9 a3 =  9 a + y9 b cos γ + z9 c x ) x̂ +
(x (1a) SV
y9 b sin γ + z9 cy ŷ + z9 cz ẑ
B10 = x10 a1 + y10 a2 + z10 a3 =  10 a + y10 b cos γ + z10 c x ) x̂ +
(x (1a) S VI
y10 b sin γ + z10 cy ŷ + z10 cz ẑ
B11 = x11 a1 + y11 a2 + z11 a3 =  11 a + y11 b cos γ + z11 c x ) x̂ +
(x (1a) S VII
y11 b sin γ + z11 cy ŷ + z11 cz ẑ
B12 = x12 a1 + y12 a2 + z12 a3 =  12 a + y12 b cos γ + z12 c x ) x̂ +
(x (1a) S VIII
y12 b sin γ + z12 cy ŷ + z12 cz ẑ

References:
- P. Bayliss, Crystal structure refinement of a weakly anisotropic pyrite, Am. Mineral. 62, 1168–1172 (1977).

Geometry files:
- CIF: pp. 641
- POSCAR: pp. 641

29
AsKSe2 (P1) Structure: ABC2_aP16_1_4a_4a_8a

Prototype : AsKSe2
AFLOW prototype label : ABC2_aP16_1_4a_4a_8a
Strukturbericht designation : None
Pearson symbol : aP16
Space group number : 1
Space group symbol : P1
AFLOW prototype command : aflow --proto=ABC2_aP16_1_4a_4a_8a
--params=a, b/a, c/a, α, β, γ, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 ,
y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11 , x12 , y12 , z12 , x13 , y13 ,
z13 , x14 , y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16

Triclinic primitive vectors:

a1 = ax̂
a2 = b cos γ x̂ + b sin γ ŷ
a3 = c x x̂ + cy ŷ + cz ẑ

cx = c cos β
cy = c (cos α − cos β cos γ)/ sin γ
q
cz = c2 − c2x − c2y

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 =  1 a + y1 b cos γ + z1 c x ) x̂ +
(x (1a) As I
y1 b sin γ + z1 cy ŷ + z1 cz ẑ
B2 = x2 a1 + y2 a2 + z2 a3 =  2 a + y2 b cos γ + z2 c x ) x̂ +
(x (1a) As II
y2 b sin γ + z2 cy ŷ + z2 cz ẑ
B3 = x3 a1 + y3 a2 + z3 a3 =  3 a + y3 b cos γ + z3 c x ) x̂ +
(x (1a) As III
y3 b sin γ + z3 cy ŷ + z3 cz ẑ
B4 = x4 a1 + y4 a2 + z4 a3 =  4 a + y4 b cos γ + z4 c x ) x̂ +
(x (1a) As IV
y4 b sin γ + z4 cy ŷ + z4 cz ẑ

30
 B5 = x5 a1 + y5 a2 + z5 a3 =  5 a + y5 b cos γ + z5 c x ) x̂ +
(x (1a) KI
y5 b sin γ + z5 cy ŷ + z5 cz ẑ
B6 = x6 a1 + y6 a2 + z6 a3 =  6 a + y6 b cos γ + z6 c x ) x̂ +
(x (1a) K II
y6 b sin γ + z6 cy ŷ + z6 cz ẑ
B7 = x7 a1 + y7 a2 + z7 a3 =  7 a + y7 b cos γ + z7 c x ) x̂ +
(x (1a) K III
y7 b sin γ + z7 cy ŷ + z7 cz ẑ
B8 = x8 a1 + y8 a2 + z8 a3 =  8 a + y8 b cos γ + z8 c x ) x̂ +
(x (1a) K IV
y8 b sin γ + z8 cy ŷ + z8 cz ẑ
B9 = x9 a1 + y9 a2 + z9 a3 =  9 a + y9 b cos γ + z9 c x ) x̂ +
(x (1a) Se I
y9 b sin γ + z9 cy ŷ + z9 cz ẑ
B10 = x10 a1 + y10 a2 + z10 a3 =  10 a + y10 b cos γ + z10 c x ) x̂ +
(x (1a) Se II
y10 b sin γ + z10 cy ŷ + z10 cz ẑ
B11 = x11 a1 + y11 a2 + z11 a3 =  11 a + y11 b cos γ + z11 c x ) x̂ +
(x (1a) Se III
y11 b sin γ + z11 cy ŷ + z11 cz ẑ
B12 = x12 a1 + y12 a2 + z12 a3 =  12 a + y12 b cos γ + z12 c x ) x̂ +
(x (1a) Se IV
y12 b sin γ + z12 cy ŷ + z12 cz ẑ
B13 = x13 a1 + y13 a2 + z13 a3 =  13 a + y13 b cos γ + z13 c x ) x̂ +
(x (1a) Se V
y13 b sin γ + z13 cy ŷ + z13 cz ẑ
B14 = x14 a1 + y14 a2 + z14 a3 =  14 a + y14 b cos γ + z14 c x ) x̂ +
(x (1a) Se VI
y14 b sin γ + z14 cy ŷ + z14 cz ẑ
B15 = x15 a1 + y15 a2 + z15 a3 =  15 a + y15 b cos γ + z15 c x ) x̂ +
(x (1a) Se VII
y15 b sin γ + z15 cy ŷ + z15 cz ẑ
B16 = x16 a1 + y16 a2 + z16 a3 =  16 a + y16 b cos γ + z16 c x ) x̂ +
(x (1a) Se VIII
y16 b sin γ + z16 cy ŷ + z16 cz ẑ

References:
- W. S. Sheldrick and H. J. Häusler, Zur Kenntnis von Alkalimetaselenoarseniten Darstellung und Kristallstrukturen von
MAsSe2 , M = K, Rb, Cs, Z. Anorg. Allg. Chem. 561, 139–148 (1988), doi:10.1002/zaac.19885610115.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1165.

Geometry files:
- CIF: pp. 641
- POSCAR: pp. 641

31
P2I4 Structure: A2B_aP6_2_2i_i

Prototype : P 2 I4
AFLOW prototype label : A2B_aP6_2_2i_i
Strukturbericht designation : None
Pearson symbol : aP6
Space group number : 2
Space group symbol : P1̄
AFLOW prototype command : aflow --proto=A2B_aP6_2_2i_i
--params=a, b/a, c/a, α, β, γ, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3

Triclinic primitive vectors:

a1 = ax̂
a2 = b cos γ x̂ + b sin γ ŷ
a3 = c x x̂ + cy ŷ + cz ẑ

cx = c cos β
cy = c (cos α − cos β cos γ)/ sin γ
q
cz = c2 − c2x − c2y

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 =  1 a + y1 b cos γ + z1 c x ) x̂ +
(x (2i) II
y1 b sin γ + z1 cy ŷ + z1 cz ẑ
B2 = −x1 a1 − y1 a2 − z1 a3 = −(x1 a + y1 b cos γ + z1 c x ) x̂ − (2i) II
y1 b sin γ + z1 cy ŷ − z1 cz ẑ
B3 = x2 a1 + y2 a2 + z2 a3 =  2 a + y2 b cos γ + z2 c x ) x̂ +
(x (2i) I II
y2 b sin γ + z2 cy ŷ + z2 cz ẑ

32
 B4 = −x2 a1 − y2 a2 − z2 a3 = −(x2 a + y2 b cos γ + z2 c x ) x̂ − (2i) I II
y2 b sin γ + z2 cy ŷ − z2 cz ẑ
B5 = x3 a1 + y3 a2 + z3 a3 =  3 a + y3 b cos γ + z3 c x ) x̂ +
(x (2i) P
y3 b sin γ + z3 cy ŷ + z3 cz ẑ
B6 = −x3 a1 − y3 a2 − z3 a3 = −(x3 a + y3 b cos γ + z3 c x ) x̂ − (2i) P
y3 b sin γ + z3 cy ŷ − z3 cz ẑ

References:
- Y. Chu Leung and J. Waser, The Crystal Structure of Phosphorus Diiodide, P2 I4 , J. Phys. Chem. 60, 539–543 (1956),
doi:10.1021/j150539a007.

Geometry files:
- CIF: pp. 642
- POSCAR: pp. 642

33
Cf Structure: A_aP4_2_aci

Prototype : Cf
AFLOW prototype label : A_aP4_2_aci
Strukturbericht designation : None
Pearson symbol : aP4
Space group number : 2
Space group symbol : P1̄
AFLOW prototype command : aflow --proto=A_aP4_2_aci
--params=a, b/a, c/a, α, β, γ, x3 , y3 , z3

• This is a high-pressure phase, observed between 30 and 40 GPa.

Triclinic primitive vectors:

a1 = ax̂
a2 = b cos γ x̂ + b sin γ ŷ
a3 = c x x̂ + cy ŷ + cz ẑ

cx = c cos β
cy = c (cos α − cos β cos γ)/ sin γ
q
cz = c2 − c2x − c2y

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cf I
B2 = 1
2 a2 = 1
2 b cos γ x̂ + 21 b sin γ ŷ (1c) Cf II
B3 = x3 a1 + y3 a2 + z3 a3 =  3 a + y3 b cos γ + z3 c x ) x̂ +
(x (2i) Cf III
y3 b sin γ + z3 cy ŷ + z3 cz ẑ
B4 = −x3 a1 − y3 a2 − z3 a3 = −(x3 a + y3 b cos γ + z3 c x ) x̂ − (2i) Cf III
y3 b sin γ + z3 cy ŷ − z3 cz ẑ

34
References:
- R. B. Roof, Concerning the Structure of a High Pressure Phase in Californium Metal, J. Less-Common Met. 120,
345–349 (1986), doi:10.1016/0022-5088(86)90660-0.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 2332.

Geometry files:
- CIF: pp. 642
- POSCAR: pp. 642

35
SiO2 (P2) Structure: A2B_mP12_3_bc3e_2e

Prototype : SiO2
AFLOW prototype label : A2B_mP12_3_bc3e_2e
Strukturbericht designation : None
Pearson symbol : mP12
Space group number : 3
Space group symbol : P2
AFLOW prototype command : aflow --proto=A2B_mP12_3_bc3e_2e
--params=a, b/a, c/a, β, y1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7

• This structure is the result of simulations of SiO2 structures from a potential fitted to the H6 Si2 O7 molecule. As such,
we do not believe it has been seen in nature. It does, however, describe a structure in space group P2 (#3).

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = y1 a2 + 21 a3 = 1
2 c cos β x̂ + y1 b ŷ + 21 c sin β ẑ (1b) OI
B2 = 1
2 a1 + y2 a2 = 1
2 a x̂ + y2 b ŷ (1c) O II
B3 = x3 a1 + y3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + z3 c sin β ẑ (2e) O III
B4 = −x3 a1 + y3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ + y3 b ŷ − z3 c sin β ẑ (2e) O III
B5 = x4 a1 + y4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + z4 c sin β ẑ (2e) O IV
B6 = −x4 a1 + y4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ + y4 b ŷ − z4 c sin β ẑ (2e) O IV

36
 B7 = x5 a1 + y5 a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + y5 b ŷ + z5 c sin β ẑ (2e) OV
B8 = −x5 a1 + y5 a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ + y5 b ŷ − z5 c sin β ẑ (2e) OV
B9 = x6 a1 + y6 a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + z6 c sin β ẑ (2e) Si I
B10 = −x6 a1 + y6 a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ + y6 b ŷ − z6 c sin β ẑ (2e) Si I
B11 = x7 a1 + y7 a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + y7 b ŷ + z7 c sin β ẑ (2e) Si II
B12 = −x7 a1 + y7 a2 − z7 a3 = − (x7 a + z7 c cos β) x̂ + y7 b ŷ − z7 c sin β ẑ (2e) Si II

References:
- M. B. Boisen, Jr., G. V. Gibbs, and M. S. T. Bukowinski, Framework silica structures generated using simulated
annealing with a potential energy function based on an H6 Si2 O7 molecule, Phys. Chem. Miner. 21, 269–284 (1994),
doi:10.1007/BF00202091.

Geometry files:
- CIF: pp. 642
- POSCAR: pp. 643

37
High-Pressure Te Structure: A_mP4_4_2a

Prototype : Te
AFLOW prototype label : A_mP4_4_2a
Strukturbericht designation : None
Pearson symbol : mP4
Space group number : 4
Space group symbol : P21
AFLOW prototype command : aflow --proto=A_mP4_4_2a
--params=a, b/a, c/a, β, x1 , y1 , z1 , x2 , y2 , z2

• This is a high-pressure phase of Te, stable in the 4-7 GPa range. The ground state of Te appears to be γ-Se (A8).

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + y1 b ŷ + z1 c sin β ẑ (2a) Te I
   
B2 = −x1 a1 + 21 + y1 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ + 21 + y1 b ŷ − (2a) Te I
z1 c sin β ẑ
B3 = x2 a1 + y2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + z2 c sin β ẑ (2a) Te II
   
B4 = −x2 a1 + 12 + y2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ + 21 + y2 b ŷ − (2a) Te II
z2 c sin β ẑ

38
References:
- K. Aoki, O. Shimomura, and S. Minomura, Crystal Structure of the High-Pressure Phase of Tellurium, J. Phys. Soc. Jpn.
48, 551–556 (1980), doi:10.1143/JPSJ.48.551.

Geometry files:
- CIF: pp. 643
- POSCAR: pp. 643

39
Po (A19) Structure: A_mC12_5_3c

Prototype : Po
AFLOW prototype label : A_mC12_5_3c
Strukturbericht designation : A19
Pearson symbol : mC12
Space group number : 5
Space group symbol : C2
AFLOW prototype command : aflow --proto=A_mC12_5_3c
--params=a, b/a, c/a, β, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3

• This was the original determination of the structure of Po, and given the Strukturbericht designation A19. (Gottfried,
1938, pp. 4-5). Eventually it was determined that the sample used here was a mixture of α-Po (Ah ) and β-Po (Ai )
(Donohue, 1982, pp. 390). We retain the A19 page for historical interest.

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = (x1 − y1 ) a1 + (x1 + y1 ) a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + y1 b ŷ + (4c) Po I
z1 c sin β ẑ
B2 = − (x1 + y1 ) a1 + (y1 − x1 ) a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ + y1 b ŷ − (4c) Po I
z1 c sin β ẑ
B3 = (x2 − y2 ) a1 + (x2 + y2 ) a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + (4c) Po II
z2 c sin β ẑ

40
 B4 = − (x2 + y2 ) a1 + (y2 − x2 ) a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ + y2 b ŷ − (4c) Po II
z2 c sin β ẑ
B5 = (x3 − y3 ) a1 + (x3 + y3 ) a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (4c) Po III
z3 c sin β ẑ
B6 = − (x3 + y3 ) a1 + (y3 − x3 ) a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ + y3 b ŷ − (4c) Po III
z3 c sin β ẑ

References:
- M. A. Rollier, S. B. Hendricks, and L. R. Maxwell, The Crystal Structure of Polonium by Electron Diffraction, J. Chem.
Phys. 4, 648–652 (1936), doi:10.1063/1.1749762.
- C. Gottfried, Strukturbericht Band IV, 1936 (Akademsiche Verlagsgesellschaft M. B. H., Leipzig, 1938).
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 643
- POSCAR: pp. 644

41
Monoclinic PZT [Pb(Zr xTi1−x)O3] Structure:
A3BC_mC10_8_ab_a_a

Prototype : Pb(Zr0.52 Ti0.48 )O3

AFLOW prototype label : A3BC_mC10_8_ab_a_a
Strukturbericht designation : None
Pearson symbol : mC10
Space group number : 8
Space group symbol : Cm
AFLOW prototype command : aflow --proto=A3BC_mC10_8_ab_a_a
--params=a, b/a, c/a, β, x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4

• This is a monoclinic ferroelectric distortion of the perovskite structure. In Pb(Zr x Ti1−x )O3 (aka PZT) it is found only
when x = 0.52. Although the second (2a) site is nearly equally occupied by Zr and Ti atoms, the pictures use Zr atoms.
Compare this to the tetragonal PZT structure.

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + z1 c sin β ẑ (2a) OI
B2 = x2 a1 + x2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + z2 c sin β ẑ (2a) Pb

42
 B3 = x3 a1 + x3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + z3 c sin β ẑ (2a) Zr
B4 = (x4 − y4 ) a1 + (x4 + y4 ) a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (4b) O II
z4 c sin β ẑ
B5 = (x4 + y4 ) a1 + (x4 − y4 ) a2 + z4 a3 = (x4 a + z4 c cos β) x̂ − y4 b ŷ + (4b) O II
z4 c sin β ẑ

References:
- B. Noheda, J. A. Gonzalo, L. E. Cross, R. Guo, S.-E. Park, D. E. Cox, and G. Shirane, Tetragonal-to-monoclinic phase
transition in a ferroelectric perovskite: The structure of PbZr0.52 Ti0.48 O3 , Phys. Rev. B 61, 8687–8695 (2000),
doi:10.1103/PhysRevB.61.8687.

Geometry files:
- CIF: pp. 644
- POSCAR: pp. 644

43
Monoclinic (Cc) Low Tridymite (SiO2) Structure:
A2B_mC144_9_24a_12a

Prototype : SiO2
AFLOW prototype label : A2B_mC144_9_24a_12a
Strukturbericht designation : None
Pearson symbol : mC144
Space group number : 9
Space group symbol : Cc
AFLOW prototype command : aflow --proto=A2B_mC144_9_24a_12a
--params=a, b/a, c/a, β, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 ,
x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 ,
y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16 , x17 , y17 , z17 , x18 , y18 , z18 , x19 , y19 , z19 , x20 , y20 , z20 ,
x21 , y21 , z21 , x22 , y22 , z22 , x23 , y23 , z23 , x24 , y24 , z24 , x25 , y25 , z25 , x26 , y26 , z26 , x27 , y27 ,
z27 , x28 , y28 , z28 , x29 , y29 , z29 , x30 , y30 , z30 , x31 , y31 , z31 , x32 , y32 , z32 , x33 , y33 , z33 , x34 ,
y34 , z34 , x35 , y35 , z35 , x36 , y36 , z36

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:

44
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = (x1 − y1 ) a1 + (x1 + y1 ) a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + y1 b ŷ + (4a) OI
z c sin β ẑ
  1  
B2 = (x1 + y1 )a1 + (x1 − y1 ) a2 + = x1 a + 2 + z1 c cos β x̂ −
1
(4a) OI
2 + z1 a3
1  
y1 b ŷ + 21 + z1 c sin β ẑ
B3 = (x2 − y2 ) a1 + (x2 + y2 ) a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + (4a) O II
z c sin β ẑ
  2  
B4 = (x2 + y2 )a1 + (x2 − y2 ) a2 + = x2 a + 2 + z2 c cos β x̂ −
1
(4a) O II
2 + z2 a3
1  
y2 b ŷ + 21 + z2 c sin β ẑ
B5 = (x3 − y3 ) a1 + (x3 + y3 ) a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (4a) O III
z c sin β ẑ
  3  
B6 = (x3 + y3 )a1 + (x3 − y3 ) a2 + = x3 a + 2 + z3 c cos β x̂ −
1
(4a) O III
2 + z3 a3
1  
y3 b ŷ + 21 + z3 c sin β ẑ
B7 = (x4 − y4 ) a1 + (x4 + y4 ) a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (4a) O IV
z c sin β ẑ
  4  
B8 = (x4 + y4 )a1 + (x4 − y4 ) a2 + = x4 a + 2 + z4 c cos β x̂ −
1
(4a) O IV
2 + z4 a3
1  
y4 b ŷ + 21 + z4 c sin β ẑ
B9 = (x5 − y5 ) a1 + (x5 + y5 ) a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + y5 b ŷ + (4a) OV
z c sin β ẑ
  5  
B10 = (x5 + y5 )a1 + (x5 − y5 ) a2 + = x5 a + 2 + z5 c cos β x̂ −
1
(4a) OV
2 + z5 a3
1  
y5 b ŷ + 21 + z5 c sin β ẑ
B11 = (x6 − y6 ) a1 + (x6 + y6 ) a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + (4a) O VI
z c sin β ẑ
  6  
B12 = (x6 + y6 )a1 + (x6 − y6 ) a2 + = x6 a + 2 + z6 c cos β x̂ −
1
(4a) O VI
2 + z6 a3
1  
y6 b ŷ + 21 + z6 c sin β ẑ
B13 = (x7 − y7 ) a1 + (x7 + y7 ) a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + y7 b ŷ + (4a) O VII
z c sin β ẑ
  7  
B14 = (x7 + y7 )a1 + (x7 − y7 ) a2 + = x7 a + 2 + z7 c cos β x̂ −
1
(4a) O VII
2 + z7 a3
1  
y7 b ŷ + 21 + z7 c sin β ẑ
B15 = (x8 − y8 ) a1 + (x8 + y8 ) a2 + z8 a3 = (x8 a + z8 c cos β) x̂ + y8 b ŷ + (4a) O VIII
z c sin β ẑ
  8  
B16 = (x8 + y8 )a1 + (x8 − y8 ) a2 + = x8 a + 2 + z8 c cos β x̂ −
1
(4a) O VIII
2 + z8 a3
1  
y8 b ŷ + 21 + z8 c sin β ẑ
B17 = (x9 − y9 ) a1 + (x9 + y9 ) a2 + z9 a3 = (x9 a + z9 c cos β) x̂ + y9 b ŷ + (4a) O IX
z c sin β ẑ
  9  
B18 = (x9 + y9 )a1 + (x9 − y9 ) a2 + = x9 a + 2 + z9 c cos β x̂ −
1
(4a) O IX
2 + z9 a3
1  
y9 b ŷ + 21 + z9 c sin β ẑ
B19 = (x10 − y10 ) a1 + (x10 + y10 ) a2 + = (x10 a + z10 c cos β) x̂ + y10 b ŷ + (4a) OX
z10 a3 z c sin β ẑ
  10  
B20 = (x10 + y10 ) a1 + (x10 − y10 ) a2 + = x10 a + 21 + z10 c cos β x̂ − (4a) OX
2 + z10 a3
1  
y10 b ŷ + 21 + z10 c sin β ẑ
B21 = (x11 − y11 ) a1 + (x11 + y11 ) a2 + = (x11 a + z11 c cos β) x̂ + y11 b ŷ + (4a) O XI
z11 a3 z11 c sin β ẑ

45
    
B22 = (x11 + y11 ) a1 + (x11 − y11 ) a2 + = x11 a + 2 + z11 c cos β x̂ −
1
(4a) O XI
2 + z11 a3
1
y11 b ŷ + 21 + z11 c sin β ẑ
B23 = (x12 − y12 ) a1 + (x12 + y12 ) a2 + = (x12 a + z12 c cos β) x̂ + y12 b ŷ + (4a) O XII
z12 a3 z c sin β ẑ
  12  
B24 = (x12 + y12 ) a1 + (x12 − y12 ) a2 + = x12 a + 21 + z12 c cos β x̂ − (4a) O XII
2 + z12 a3
1  
y12 b ŷ + 21 + z12 c sin β ẑ
B25 = (x13 − y13 ) a1 + (x13 + y13 ) a2 + = (x13 a + z13 c cos β) x̂ + y13 b ŷ + (4a) O XIII
z13 a3 z c sin β ẑ
  13  
B26 = (x13 + y13 ) a1 + (x13 − y13 ) a2 + = x13 a + 21 + z13 c cos β x̂ − (4a) O XIII
2 + z13 a3
1  
y13 b ŷ + 21 + z13 c sin β ẑ
B27 = (x14 − y14 ) a1 + (x14 + y14 ) a2 + = (x14 a + z14 c cos β) x̂ + y14 b ŷ + (4a) O XIV
z14 a3 z c sin β ẑ
  14  
B28 = (x14 + y14 ) a1 + (x14 − y14 ) a2 + = x14 a + 21 + z14 c cos β x̂ − (4a) O XIV
2 + z14 a3
1  
y14 b ŷ + 21 + z14 c sin β ẑ
B29 = (x15 − y15 ) a1 + (x15 + y15 ) a2 + = (x15 a + z15 c cos β) x̂ + y15 b ŷ + (4a) O XV
z15 a3 z c sin β ẑ
  15  
B30 = (x15 + y15 ) a1 + (x15 − y15 ) a2 + = x15 a + 21 + z15 c cos β x̂ − (4a) O XV
2 + z15 a3
1  
y15 b ŷ + 21 + z15 c sin β ẑ
B31 = (x16 − y16 ) a1 + (x16 + y16 ) a2 + = (x16 a + z16 c cos β) x̂ + y16 b ŷ + (4a) O XVI
z16 a3 z c sin β ẑ
  16  
B32 = (x16 + y16 ) a1 + (x16 − y16 ) a2 + = x16 a + 21 + z16 c cos β x̂ − (4a) O XVI
2 + z16 a3
1  
y16 b ŷ + 21 + z16 c sin β ẑ
B33 = (x17 − y17 ) a1 + (x17 + y17 ) a2 + = (x17 a + z17 c cos β) x̂ + y17 b ŷ + (4a) O XVII
z17 a3 z c sin β ẑ
  17  
B34 = (x17 + y17 ) a1 + (x17 − y17 ) a2 + = x17 a + 21 + z17 c cos β x̂ − (4a) O XVII
2 + z17 a3
1  
y17 b ŷ + 21 + z17 c sin β ẑ
B35 = (x18 − y18 ) a1 + (x18 + y18 ) a2 + = (x18 a + z18 c cos β) x̂ + y18 b ŷ + (4a) O XVIII
z18 a3 z c sin β ẑ
  18  
B36 = (x18 + y18 ) a1 + (x18 − y18 ) a2 + = x18 a + 21 + z18 c cos β x̂ − (4a) O XVIII
2 + z18 a3
1  
y18 b ŷ + 21 + z18 c sin β ẑ
B37 = (x19 − y19 ) a1 + (x19 + y19 ) a2 + = (x19 a + z19 c cos β) x̂ + y19 b ŷ + (4a) O XIX
z19 a3 z c sin β ẑ
  19  
B38 = (x19 + y19 ) a1 + (x19 − y19 ) a2 + = x19 a + 21 + z19 c cos β x̂ − (4a) O XIX
2 + z19 a3
1  
y19 b ŷ + 21 + z19 c sin β ẑ
B39 = (x20 − y20 ) a1 + (x20 + y20 ) a2 + = (x20 a + z20 c cos β) x̂ + y20 b ŷ + (4a) O XX
z20 a3 z c sin β ẑ
  20  
B40 = (x20 + y20 ) a1 + (x20 − y20 ) a2 + = x20 a + 21 + z20 c cos β x̂ − (4a) O XX
2 + z20 a3
1  
y20 b ŷ + 21 + z20 c sin β ẑ
B41 = (x21 − y21 ) a1 + (x21 + y21 ) a2 + = (x21 a + z21 c cos β) x̂ + y21 b ŷ + (4a) O XXI
z21 a3 z c sin β ẑ
  21  
B42 = (x21 + y21 ) a1 + (x21 − y21 ) a2 + = x21 a + 21 + z21 c cos β x̂ − (4a) O XXI
2 + z21 a3
1  
y21 b ŷ + 21 + z21 c sin β ẑ
B43 = (x22 − y22 ) a1 + (x22 + y22 ) a2 + = (x22 a + z22 c cos β) x̂ + y22 b ŷ + (4a) O XXII
z22 a3 z22 c sin β ẑ

46
    
B44 = (x22 + y22 ) a1 + (x22 − y22 ) a2 + = x22 a + 2 + z22 c cos β x̂ −
1
(4a) O XXII
2 + z22 a3
1
y22 b ŷ + 21 + z22 c sin β ẑ
B45 = (x23 − y23 ) a1 + (x23 + y23 ) a2 + = (x23 a + z23 c cos β) x̂ + y23 b ŷ + (4a) O XXIII
z23 a3 z c sin β ẑ
  23  
B46 = (x23 + y23 ) a1 + (x23 − y23 ) a2 + = x23 a + 21 + z23 c cos β x̂ − (4a) O XXIII
2 + z23 a3
1  
y23 b ŷ + 21 + z23 c sin β ẑ
B47 = (x24 − y24 ) a1 + (x24 + y24 ) a2 + = (x24 a + z24 c cos β) x̂ + y24 b ŷ + (4a) O XXIV
z24 a3 z c sin β ẑ
  24  
B48 = (x24 + y24 ) a1 + (x24 − y24 ) a2 + = x24 a + 21 + z24 c cos β x̂ − (4a) O XXIV
2 + z24 a3
1  
y24 b ŷ + 21 + z24 c sin β ẑ
B49 = (x25 − y25 ) a1 + (x25 + y25 ) a2 + = (x25 a + z25 c cos β) x̂ + y25 b ŷ + (4a) Si I
z25 a3 z c sin β ẑ
  25  
B50 = (x25 + y25 ) a1 + (x25 − y25 ) a2 + = x25 a + 21 + z25 c cos β x̂ − (4a) Si I
2 + z25 a3
1  
y25 b ŷ + 21 + z25 c sin β ẑ
B51 = (x26 − y26 ) a1 + (x26 + y26 ) a2 + = (x26 a + z26 c cos β) x̂ + y26 b ŷ + (4a) Si II
z26 a3 z c sin β ẑ
  26  
B52 = (x26 + y26 ) a1 + (x26 − y26 ) a2 + = x26 a + 21 + z26 c cos β x̂ − (4a) Si II
2 + z26 a3
1  
y26 b ŷ + 21 + z26 c sin β ẑ
B53 = (x27 − y27 ) a1 + (x27 + y27 ) a2 + = (x27 a + z27 c cos β) x̂ + y27 b ŷ + (4a) Si III
z27 a3 z c sin β ẑ
  27  
B54 = (x27 + y27 ) a1 + (x27 − y27 ) a2 + = x27 a + 21 + z27 c cos β x̂ − (4a) Si III
2 + z27 a3
1  
y27 b ŷ + 21 + z27 c sin β ẑ
B55 = (x28 − y28 ) a1 + (x28 + y28 ) a2 + = (x28 a + z28 c cos β) x̂ + y28 b ŷ + (4a) Si IV
z28 a3 z c sin β ẑ
  28  
B56 = (x28 + y28 ) a1 + (x28 − y28 ) a2 + = x28 a + 21 + z28 c cos β x̂ − (4a) Si IV
2 + z28 a3
1  
y28 b ŷ + 21 + z28 c sin β ẑ
B57 = (x29 − y29 ) a1 + (x29 + y29 ) a2 + = (x29 a + z29 c cos β) x̂ + y29 b ŷ + (4a) Si V
z29 a3 z c sin β ẑ
  29  
B58 = (x29 + y29 ) a1 + (x29 − y29 ) a2 + = x29 a + 21 + z29 c cos β x̂ − (4a) Si V
2 + z29 a3
1  
y29 b ŷ + 21 + z29 c sin β ẑ
B59 = (x30 − y30 ) a1 + (x30 + y30 ) a2 + = (x30 a + z30 c cos β) x̂ + y30 b ŷ + (4a) Si VI
z30 a3 z c sin β ẑ
  30  
B60 = (x30 + y30 ) a1 + (x30 − y30 ) a2 + = x30 a + 21 + z30 c cos β x̂ − (4a) Si VI
2 + z30 a3
1  
y30 b ŷ + 21 + z30 c sin β ẑ
B61 = (x31 − y31 ) a1 + (x31 + y31 ) a2 + = (x31 a + z31 c cos β) x̂ + y31 b ŷ + (4a) Si VII
z31 a3 z c sin β ẑ
  31  
B62 = (x31 + y31 ) a1 + (x31 − y31 ) a2 + = x31 a + 21 + z31 c cos β x̂ − (4a) Si VII
2 + z31 a3
1  
y31 b ŷ + 21 + z31 c sin β ẑ
B63 = (x32 − y32 ) a1 + (x32 + y32 ) a2 + = (x32 a + z32 c cos β) x̂ + y32 b ŷ + (4a) Si VIII
z32 a3 z c sin β ẑ
  32  
B64 = (x32 + y32 ) a1 + (x32 − y32 ) a2 + = x32 a + 21 + z32 c cos β x̂ − (4a) Si VIII
2 + z32 a3
1  
y32 b ŷ + 21 + z32 c sin β ẑ
B65 = (x33 − y33 ) a1 + (x33 + y33 ) a2 + = (x33 a + z33 c cos β) x̂ + y33 b ŷ + (4a) Si IX
z33 a3 z33 c sin β ẑ

47
    
B66 = (x33 + y33 ) a1 + (x33 − y33 ) a2 + = x33 a + 2 + z33 c cos β x̂ −
1
(4a) Si IX
2 + z33 a3
1
y33 b ŷ + 21 + z33 c sin β ẑ
B67 = (x34 − y34 ) a1 + (x34 + y34 ) a2 + = (x34 a + z34 c cos β) x̂ + y34 b ŷ + (4a) Si X
z34 a3 z c sin β ẑ
  34  
B68 = (x34 + y34 ) a1 + (x34 − y34 ) a2 + = x34 a + 21 + z34 c cos β x̂ − (4a) Si X
2 + z34 a3
1  
y34 b ŷ + 21 + z34 c sin β ẑ
B69 = (x35 − y35 ) a1 + (x35 + y35 ) a2 + = (x35 a + z35 c cos β) x̂ + y35 b ŷ + (4a) Si XI
z35 a3 z c sin β ẑ
  35  
B70 = (x35 + y35 ) a1 + (x35 − y35 ) a2 + = x35 a + 21 + z35 c cos β x̂ − (4a) Si XI
2 + z35 a3
1  
y35 b ŷ + 21 + z35 c sin β ẑ
B71 = (x36 − y36 ) a1 + (x36 + y36 ) a2 + = (x36 a + z36 c cos β) x̂ + y36 b ŷ + (4a) Si XII
z36 a3 z c sin β ẑ
  36  
B72 = (x36 + y36 ) a1 + (x36 − y36 ) a2 + = x36 a + 21 + z36 c cos β x̂ − (4a) Si XII
2 + z36 a3
1  
y36 b ŷ + 21 + z36 c sin β ẑ

References:
- W. A. Dollase and W. H. Baur, The superstructure of meteoritic low tridymite solved by computer simulation, Am.
Mineral. 61, 971–978 (1976).

Geometry files:
- CIF: pp. 644
- POSCAR: pp. 645

48
NiTi Structure: AB_mP4_11_e_e

Prototype : NiTi
AFLOW prototype label : AB_mP4_11_e_e
Strukturbericht designation : None
Pearson symbol : mP4
Space group number : 11
Space group symbol : P21 /m
AFLOW prototype command : aflow --proto=AB_mP4_11_e_e
--params=a, b/a, c/a, β, x1 , z1 , x2 , z2

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + 41 b ŷ + z1 c sin β ẑ (2e) Ni
B2 = −x1 a1 + 43 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ + 43 b ŷ − z1 c sin β ẑ (2e) Ni
B3 = x2 a1 + 41 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + 41 b ŷ + z2 c sin β ẑ (2e) Ti
B4 = −x2 a1 + 34 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ + 43 b ŷ − z2 c sin β ẑ (2e) Ti

References:
- H. Sitepu, W. W. Schmahl, and J. K. Stalick, Correction of intensities for preferred orientation in neutron-diffraction data
of NiTi shape-memory alloy using the generalized spherical-harmonic description, Appl. Phys. A 74, S1719–S1721 (2002),
doi:10.1007/s003390201840.

49
Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 645
- POSCAR: pp. 646

50
KClO3 (G06) Structure: ABC3_mP10_11_e_e_ef

Prototype : KClO3
AFLOW prototype label : ABC3_mP10_11_e_e_ef
Strukturbericht designation : G06
Pearson symbol : mP10
Space group number : 11
Space group symbol : P21 /m
AFLOW prototype command : aflow --proto=ABC3_mP10_11_e_e_ef
--params=a, b/a, c/a, β, x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + 41 b ŷ + z1 c sin β ẑ (2e) Cl
B2 = −x1 a1 + 34 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂+ 43 b ŷ−z1 c sin β ẑ (2e) Cl
B3 = x2 a1 + 41 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + 41 b ŷ + z2 c sin β ẑ (2e) K
B4 = −x2 a1 + 34 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂+ 43 b ŷ−z2 c sin β ẑ (2e) K
B5 = x3 a1 + 14 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + 41 b ŷ + z3 c sin β ẑ (2e) OI
B6 = −x3 a1 + 34 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂+ 43 b ŷ−z3 c sin β ẑ (2e) OI
B7 = x4 a1 + y4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + z4 c sin β ẑ (4 f ) O II

51
    
B8 = −x4 a1 + 1
2 + y4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ + 21 + y4 b ŷ − (4 f ) O II
z4 c sin β ẑ
B9 = −x4 a1 − y4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂−y4 b ŷ−z4 c sin β ẑ (4 f ) O II
   
B10 = x4 a1 + 21 − y4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + 21 − y4 b ŷ + (4 f ) O II
z4 c sin β ẑ

References:
- J. Danielsen, A. Hazell, and F. K. Larsen, The Structure of Potassium Chlorate at 77 and 298 K, Acta Crystallogr. Sect. B
Struct. Sci. 37, 913–915 (1981), doi:10.1107/S0567740881004573.

Geometry files:
- CIF: pp. 646
- POSCAR: pp. 646

52
α-Pu Structure: A_mP16_11_8e

Prototype : α-Pu
AFLOW prototype label : A_mP16_11_8e
Strukturbericht designation : None
Pearson symbol : mP16
Space group number : 11
Space group symbol : P21 /m
AFLOW prototype command : aflow --proto=A_mP16_11_8e
--params=a, b/a, c/a, β, x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , z6 , x7 , z7 , x8 , z8

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + 14 b ŷ + z1 c sin β ẑ (2e) Pu I
B2 = −x1 a1 + 34 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ + 43 b ŷ − z1 c sin β ẑ (2e) Pu I
B3 = x2 a1 + 41 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + 14 b ŷ + z2 c sin β ẑ (2e) Pu II
B4 = −x2 a1 + 34 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ + 43 b ŷ − z2 c sin β ẑ (2e) Pu II
B5 = x3 a1 + 41 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + 14 b ŷ + z3 c sin β ẑ (2e) Pu III
B6 = −x3 a1 + 43 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ + 43 b ŷ − z3 c sin β ẑ (2e) Pu III
B7 = x4 a1 + 41 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + 14 b ŷ + z4 c sin β ẑ (2e) Pu IV
B8 = −x4 a1 + 34 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ + 43 b ŷ − z4 c sin β ẑ (2e) Pu IV

53
 B9 = x5 a1 + 14 a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + 14 b ŷ + z5 c sin β ẑ (2e) Pu V
B10 = −x5 a1 + 34 a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ + 43 b ŷ − z5 c sin β ẑ (2e) Pu V
B11 = x6 a1 + 14 a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + 14 b ŷ + z6 c sin β ẑ (2e) Pu VI
B12 = −x6 a1 + 34 a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ + 43 b ŷ − z6 c sin β ẑ (2e) Pu VI
B13 = x7 a1 + 41 a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + 14 b ŷ + z7 c sin β ẑ (2e) Pu VII
B14 = −x7 a1 + 34 a2 − z7 a3 = − (x7 a + z7 c cos β) x̂ + 43 b ŷ − z7 c sin β ẑ (2e) Pu VII
B15 = x8 a1 + 41 a2 + z8 a3 = (x8 a + z8 c cos β) x̂ + 14 b ŷ + z8 c sin β ẑ (2e) Pu VIII
B16 = −x8 a1 + 43 a2 − z8 a3 = − (x8 a + z8 c cos β) x̂ + 43 b ŷ − z8 c sin β ẑ (2e) Pu VIII

References:
- W. H. Zachariasen and F. H. Ellinger, The Crystal Structure of Alpha Plutonium Metal, Acta Cryst. 16, 777–783 (1963),
doi:10.1107/S0365110X63002012.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 159-162.

Geometry files:
- CIF: pp. 646
- POSCAR: pp. 646

54
Calaverite (AuTe2, C34) Structure: AB2_mC6_12_a_i

Prototype : AuTe2
AFLOW prototype label : AB2_mC6_12_a_i
Strukturbericht designation : C34
Pearson symbol : mC6
Space group number : 12
Space group symbol : C2/m
AFLOW prototype command : aflow --proto=AB2_mC6_12_a_i
--params=a, b/a, c/a, β, x2 , z2

Other compounds with this structure:

• Au10 Se3 Te17

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Au
B2 = x2 a1 + x2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + z2 c sin β ẑ (4i) Te
B3 = −x2 a1 − x2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − z2 c sin β ẑ (4i) Te

References:

55
- K. Reithmayer, W. Steurer, H. Schulz, and J. L. de Boer, High-pressure single-crystal structure study on calaverite,
AuTe2 , Acta Crystallogr. Sect. B Struct. Sci. 49, 6–11 (1993), doi:10.1107/S0108768192007286.

Geometry files:
- CIF: pp. 647
- POSCAR: pp. 647

56
β-Pu Structure: A_mC34_12_ah3i2j

Prototype : β-Pu
AFLOW prototype label : A_mC34_12_ah3i2j
Strukturbericht designation : None
Pearson symbol : mC34
Space group number : 12
Space group symbol : C2/m
AFLOW prototype command : aflow --proto=A_mC34_12_ah3i2j
--params=a, b/a, c/a, β, y2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , y6 , z6 , x7 , y7 , z7

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Pu I
B2 = −y2 a1 + y2 a2 + 21 a3 = 1
2 c cos β x̂ + y2 b ŷ + 21 c sin β ẑ (4h) Pu II
B3 = y2 a1 − y2 a2 + 12 a3 = 1
2 c cos β x̂ − y2 b ŷ + 21 c sin β ẑ (4h) Pu II
B4 = x3 a1 + x3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + z3 c sin β ẑ (4i) Pu III
B5 = −x3 a1 − x3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − (4i) Pu III
z3 c sin β ẑ

57
 B6 = x4 a1 + x4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + z4 c sin β ẑ (4i) Pu IV
B7 = −x4 a1 − x4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − (4i) Pu IV
z4 c sin β ẑ
B8 = x5 a1 + x5 a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + z5 c sin β ẑ (4i) Pu V
B9 = −x5 a1 − x5 a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ − (4i) Pu V
z5 c sin β ẑ
B10 = (x6 − y6 ) a1 + (x6 + y6 ) a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + (8 j) Pu VI
z6 c sin β ẑ
B11 = (x6 + y6 ) a1 + (x6 − y6 ) a2 + z6 a3 = (x6 a + z6 c cos β) x̂ − y6 b ŷ + (8 j) Pu VI
z6 c sin β ẑ
B12 = (y6 − x6 ) a1 − (x6 + y6 ) a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ − y6 b ŷ − (8 j) Pu VI
z6 c sin β ẑ
B13 = − (x6 + y6 ) a1 +(y6 − x6 ) a2 −z6 a3 = − (x6 a + z6 c cos β) x̂ + y6 b ŷ − (8 j) Pu VI
z6 c sin β ẑ
B14 = (x7 − y7 ) a1 + (x7 + y7 ) a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + y7 b ŷ + (8 j) Pu VII
z7 c sin β ẑ
B15 = (x7 + y7 ) a1 + (x7 − y7 ) a2 + z7 a3 = (x7 a + z7 c cos β) x̂ − y7 b ŷ + (8 j) Pu VII
z7 c sin β ẑ
B16 = (y7 − x7 ) a1 − (x7 + y7 ) a2 − z7 a3 = − (x7 a + z7 c cos β) x̂ − y7 b ŷ − (8 j) Pu VII
z7 c sin β ẑ
B17 = − (x7 + y7 ) a1 +(y7 − x7 ) a2 −z7 a3 = − (x7 a + z7 c cos β) x̂ + y7 b ŷ − (8 j) Pu VII
z7 c sin β ẑ

References:
- W. H. Zachariasen and F. H. Ellinger, The Crystal Structure of Beta Plutonium Metal, Acta Cryst. 16, 369–375 (1963),
doi:10.1107/S0365110X63000992.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 162-165.
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 5022.

Geometry files:
- CIF: pp. 647
- POSCAR: pp. 647

58
AlCl3 (D015) Structure: AB3_mC16_12_g_ij

Prototype : AlCl3
AFLOW prototype label : AB3_mC16_12_g_ij
Strukturbericht designation : D015
Pearson symbol : mC16
Space group number : 12
Space group symbol : C2/m
AFLOW prototype command : aflow --proto=AB3_mC16_12_g_ij
--params=a, b/a, c/a, β, y1 , x2 , z2 , x3 , y3 , z3

Other compounds with this structure:

• DyCl3 , ErCl3 , HoCl3 , InCl3 , LuCl3 , TlCl3 , TmCl3 , YbCl3

• This structure has a somewhat complicated history. Strukturbericht Volume II lists the space group as either P31 12 or
P32 12. This structure was later refined by Ketelaar in space group C2/m. See (Villars, 2008) for more information.

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 = y1 b ŷ (4g) Al
B2 = y1 a1 − y1 a2 = −y1 b ŷ (4g) Al

59
 B3 = x2 a1 + x2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + z2 c sin β ẑ (4i) Cl I
B4 = −x2 a1 − x2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − z2 c sin β ẑ (4i) Cl I
B5 = (x3 − y3 ) a1 + (x3 + y3 ) a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (8 j) Cl II
z3 c sin β ẑ
B6 = − (x3 + y3 ) a1 + (y3 − x3 ) a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ + y3 b ŷ − (8 j) Cl II
z3 c sin β ẑ
B7 = (y3 − x3 ) a1 − (x3 + y3 ) a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (8 j) Cl II
z3 c sin β ẑ
B8 = (x3 + y3 ) a1 + (x3 − y3 ) a2 + z3 a3 = (x3 a + z3 c cos β) x̂ − y3 b ŷ + (8 j) Cl II
z3 c sin β ẑ

References:
- S. I. Troyanov, The crystal structure of titanium(II) tetrachloroaluminate Ti(AlCl4 )2 and refinement of the crystal structure
of AlCl3 , (Russian) Journal of Inorganic Chemistry (translated from Zhurnal Neorganicheskoi Khimii) 37, 121–124 (1992).
- C. Hermann, O. Lohrmann, and H. Philipp, Strukturbericht Band II, 1928-1932 (Akademsiche Verlagsgesellschaft M. B.
H., Leipzig, 1937).
- P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, N. Melnichenko-Koblyuk, O. Pavlyuk,
I. Savesyuk, S. Stoiko, and L. Sysa, Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag GmbH, Heidelberg,
2008). Accessed through the Springer Materials site.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 648
- POSCAR: pp. 648

60
Au5Mn2 Structure: A5B2_mC14_12_a2i_i

Prototype : Au5 Mn2

AFLOW prototype label : A5B2_mC14_12_a2i_i
Strukturbericht designation : None
Pearson symbol : mC14
Space group number : 12
Space group symbol : C2/m
AFLOW prototype command : aflow --proto=A5B2_mC14_12_a2i_i
--params=a, b/a, c/a, β, x2 , z2 , x3 , z3 , x4 , z4

• As noted by (Pearson, 1972), this structure is very nearly cubic close-packed. As such, it is frequently used for cluster
expansion models.

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Au I
B2 = x2 a1 + x2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + z2 c sin β ẑ (4i) Au II
B3 = −x2 a1 − x2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − z2 c sin β ẑ (4i) Au II
B4 = x3 a1 + x3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + z3 c sin β ẑ (4i) Au III

61
 B5 = −x3 a1 − x3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − z3 c sin β ẑ (4i) Au III
B6 = x4 a1 + x4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + z4 c sin β ẑ (4i) Mn
B7 = −x4 a1 − x4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − z4 c sin β ẑ (4i) Mn

References:
- S. G. Humble, Establishment of an ordered phase of composition Au5 Mn2 in the gold-manganese system, Acta Cryst. 17,
1485–1486 (1964), doi:10.1107/S0365110X64003723.

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 346-348.

Geometry files:
- CIF: pp. 648
- POSCAR: pp. 648

62
α-O Structure: A_mC4_12_i

Prototype : α-O
AFLOW prototype label : A_mC4_12_i
Strukturbericht designation : None
Pearson symbol : mC4
Space group number : 12
Space group symbol : C2/m
AFLOW prototype command : aflow --proto=A_mC4_12_i
--params=a, b/a, c/a, β, x1 , z1

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + z1 c sin β ẑ (4i) O
B2 = −x1 a1 − x1 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ − z1 c sin β ẑ (4i) O

References:
- R. J. Meier and R. B. Helmholdt, Neutron-diffraction study of α- and β-oxygen, Phys. Rev. B 29, 1387–1393 (1984),
doi:10.1103/PhysRevB.29.1387.

Geometry files:
- CIF: pp. 648
- POSCAR: pp. 649

63
Sylvanite (AgAuTe4, E1b) Structure: ABC4_mP12_13_e_a_2g

Prototype : AgAuTe4
AFLOW prototype label : ABC4_mP12_13_e_a_2g
Strukturbericht designation : E1b
Pearson symbol : mP12
Space group number : 13
Space group symbol : P2/c
AFLOW prototype command : aflow --proto=ABC4_mP12_13_e_a_2g
--params=a, b/a, c/a, β, y2 , x3 , y3 , z3 , x4 , y4 , z4

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Au
B2 = 1
2 a3 = 1
2 c cos β x̂ + 21 c sin β ẑ (2a) Au
B3 = y2 a2 + 14 a3 = 1
4 c cos β x̂ + y2 b ŷ + 41 c sin β ẑ (2e) Ag
B4 = −y2 a2 + 34 a3 = 3
4 c cos β x̂ − y2 b ŷ + 43 c sin β ẑ (2e) Ag
B5 = x3 a1 + y3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + z3 c sin β ẑ (4g) Te I
     
B6 = −x3 a1 + y3 a2 + 21 − z3 a3 = −x3 a + 12 − z3 c cos β x̂ + y3 b ŷ + (4g) Te I
 
1
2 − z 3 c sin β ẑ
B7 = −x3 a1 − y3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂−y3 b ŷ−z3 c sin β ẑ (4g) Te I
     
B8 = x3 a1 − y3 a2 + 21 + z3 a3 = x3 a + 12 + z3 c cos β x̂ − y3 b ŷ + (4g) Te I
 
1
2 + z 3 c sin β ẑ
B9 = x4 a1 + y4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + z4 c sin β ẑ (4g) Te II
     
B10 = −x4 a1 + y4 a2 + 21 − z4 a3 = −x4 a + 12 − z4 c cos β x̂ + y4 b ŷ + (4g) Te II
 
1
2 − z 4 c sin β ẑ

64
 B11 = −x4 a1 − y4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂−y4 b ŷ−z4 c sin β ẑ (4g) Te II
     
B12 = x4 a1 − y4 a2 + 21 + z4 a3 = x4 a + 12 + z4 c cos β x̂ − y4 b ŷ + (4g) Te II
 
1
2 + z 4 c sin β ẑ

References:
- F. Pertlik, Kristallchemie natürlicher Telluride I: Verfeinerung der Kristallstruktur des Sylvanits, AuAgTe4 , Tschermaks
mineralogische und petrographische Mitteilungen 33, 203–212 (1984), doi:10.1007/BF01081381.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 649
- POSCAR: pp. 649

65
Monoclinic (Hittorf’s) Phosphorus Structure: A_mP84_13_21g

Prototype : P
AFLOW prototype label : A_mP84_13_21g
Strukturbericht designation : None
Pearson symbol : mP84
Space group number : 13
Space group symbol : P2/c
AFLOW prototype command : aflow --proto=A_mP84_13_21g
--params=a, b/a, c/a, β, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 ,
x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 ,
y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16 , x17 , y17 , z17 , x18 , y18 , z18 , x19 , y19 , z19 , x20 , y20 , z20 ,
x21 , y21 , z21

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + y1 b ŷ + (4g) PI
z1 c sin β ẑ
     
B2 = −x1 a1 + y1 a2 + 1
2 − z1 a3 = −x1 a + 2 − z1 c cos β x̂ + y1 b ŷ +
1
(4g) PI
 
2 − z1 c sin β ẑ
1

B3 = −x1 a1 − y1 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ − y1 b ŷ − (4g) PI

z1 c sin β ẑ
     
B4 = x1 a1 − y1 a2 + 1
2 + z1 a3 = x1 a + 2 + z1 c cos β x̂ − y1 b ŷ +
1
(4g) PI
 
1
2 + z 1 c sin β ẑ
B5 = x2 a1 + y2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + (4g) P II
z2 c sin β ẑ

66
      
B6 = −x2 a1 + y2 a2 + 1
2 − z2 a3 = −x2 a + 2 − z2 c cos β x̂
1
+ y2 b ŷ + (4g) P II
2 − z2 c sin β ẑ
1

B7 = −x2 a1 − y2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − y2 b ŷ − (4g) P II

z2 c sin β ẑ
     
B8 = x2 a1 − y2 a2 + 1
2 + z2 a3 = x2 a + 2 + z2 c cos β x̂ − y2 b ŷ +
1
(4g) P II
 
2 + z2 c sin β ẑ
1

B9 = x3 a1 + y3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (4g) P III

z3 c sin β ẑ
     
B10 = −x3 a1 + y3 a2 + 1
2 − z3 a3 = −x3 a + 2 − z3 c cos β x̂ + y3 b ŷ +
1
(4g) P III
 
1
2 − z 3 c sin β ẑ
B11 = −x3 a1 − y3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (4g) P III
z3 c sin β ẑ
     
B12 = x3 a1 − y3 a2 + 1
2 + z3 a3 = x3 a + 2 + z3 c cos β x̂ − y3 b ŷ +
1
(4g) P III
 
1
2 + z 3 c sin β ẑ
B13 = x4 a1 + y4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (4g) P IV
z4 c sin β ẑ
     
B14 = −x4 a1 + y4 a2 + 1
2 − z4 a3 = −x4 a + 2 − z4 c cos β x̂ + y4 b ŷ +
1
(4g) P IV
 
2 − z4 c sin β ẑ
1

B15 = −x4 a1 − y4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − y4 b ŷ − (4g) P IV

z4 c sin β ẑ
     
B16 = x4 a1 − y4 a2 + 1
2 + z4 a3 = x4 a + 2 + z4 c cos β x̂ − y4 b ŷ +
1
(4g) P IV
 
1
2 + z 4 c sin β ẑ
B17 = x5 a1 + y5 a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + y5 b ŷ + (4g) PV
z5 c sin β ẑ
     
B18 = −x5 a1 + y5 a2 + 1
2 − z5 a3 = −x5 a + 2 − z5 c cos β x̂ + y5 b ŷ +
1
(4g) PV
 
2 − z5 c sin β ẑ
1

B19 = −x5 a1 − y5 a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ − y5 b ŷ − (4g) PV

z5 c sin β ẑ
     
B20 = x5 a1 − y5 a2 + 1
2 + z5 a3 = x5 a + 21 + z5 c cos β x̂ − y5 b ŷ + (4g) PV
 
1
2 + z 5 c sin β ẑ
B21 = x6 a1 + y6 a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + (4g) P VI
z6 c sin β ẑ
     
B22 = −x6 a1 + y6 a2 + 1
2 − z6 a3 = −x6 a + 2 − z6 c cos β x̂ + y6 b ŷ +
1
(4g) P VI
 
2 − z6 c sin β ẑ
1

B23 = −x6 a1 − y6 a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ − y6 b ŷ − (4g) P VI

z6 c sin β ẑ
     
B24 = x6 a1 − y6 a2 + 1
2 + z6 a3 = x6 a + 2 + z6 c cos β x̂ − y6 b ŷ +
1
(4g) P VI
 
1
2 + z 6 c sin β ẑ
B25 = x7 a1 + y7 a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + y7 b ŷ + (4g) P VII
z7 c sin β ẑ
     
B26 = −x7 a1 + y7 a2 + 1
2 − z7 a3 = −x7 a + 2 − z7 c cos β x̂ + y7 b ŷ +
1
(4g) P VII
 
2 − z7 c sin β ẑ
1

B27 = −x7 a1 − y7 a2 − z7 a3 = − (x7 a + z7 c cos β) x̂ − y7 b ŷ − (4g) P VII

z7 c sin β ẑ

67
      
B28 = x7 a1 − y7 a2 + 1
2 + z7 a3 = x7 a + 2 + z7 c cos β x̂ − y7 b ŷ
1
+ (4g) P VII
2 + z7 c sin β ẑ
1

B29 = x8 a1 + y8 a2 + z8 a3 = (x8 a + z8 c cos β) x̂ + y8 b ŷ + (4g) P VIII

z8 c sin β ẑ
     
B30 = −x8 a1 + y8 a2 + 1
2 − z8 a3 = −x8 a + 2 − z8 c cos β x̂ + y8 b ŷ +
1
(4g) P VIII
 
2 − z8 c sin β ẑ
1

B31 = −x8 a1 − y8 a2 − z8 a3 = − (x8 a + z8 c cos β) x̂ − y8 b ŷ − (4g) P VIII

z8 c sin β ẑ
     
B32 = x8 a1 − y8 a2 + 1
2 + z8 a3 = x8 a + 2 + z8 c cos β x̂ − y8 b ŷ +
1
(4g) P VIII
 
1
2 + z 8 c sin β ẑ
B33 = x9 a1 + y9 a2 + z9 a3 = (x9 a + z9 c cos β) x̂ + y9 b ŷ + (4g) P IX
z9 c sin β ẑ
     
B34 = −x9 a1 + y9 a2 + 1
2 − z9 a3 = −x9 a + 2 − z9 c cos β x̂ + y9 b ŷ +
1
(4g) P IX
 
1
2 − z 9 c sin β ẑ
B35 = −x9 a1 − y9 a2 − z9 a3 = − (x9 a + z9 c cos β) x̂ − y9 b ŷ − (4g) P IX
z9 c sin β ẑ
     
B36 = x9 a1 − y9 a2 + 1
2 + z9 a3 = x9 a + 2 + z9 c cos β x̂ − y9 b ŷ +
1
(4g) P IX
 
2 + z9 c sin β ẑ
1

B37 = x10 a1 + y10 a2 + z10 a3 = (x10 a + z10 c cos β) x̂ + y10 b ŷ + (4g) PX

z c sin β ẑ
    10  
B38 = −x10 a1 + y10 a2 + 1
2 − z10 a3 = −x10 a + 12 − z10 c cos β x̂ + (4g) PX
 
y10 b ŷ + 21 − z10 c sin β ẑ
B39 = −x10 a1 − y10 a2 − z10 a3 = − (x10 a + z10 c cos β) x̂ − y10 b ŷ − (4g) PX
z c sin β ẑ
    10  
B40 = x10 a1 − y10 a2 + 1
2 + z10 a3 = x10 a + 12 + z10 c cos β x̂ − (4g) PX
 
y10 b ŷ + 21 + z10 c sin β ẑ
B41 = x11 a1 + y11 a2 + z11 a3 = (x11 a + z11 c cos β) x̂ + y11 b ŷ + (4g) P XI
z c sin β ẑ
    11  
B42 = −x11 a1 + y11 a2 + 1
2 − z11 a3 = −x11 a + 12 − z11 c cos β x̂ + (4g) P XI
 
y11 b ŷ + 21 − z11 c sin β ẑ
B43 = −x11 a1 − y11 a2 − z11 a3 = − (x11 a + z11 c cos β) x̂ − y11 b ŷ − (4g) P XI
z c sin β ẑ
    11  
B44 = x11 a1 − y11 a2 + 1
2 + z11 a3 = x11 a + 12 + z11 c cos β x̂ − (4g) P XI
 
y11 b ŷ + 21 + z11 c sin β ẑ
B45 = x12 a1 + y12 a2 + z12 a3 = (x12 a + z12 c cos β) x̂ + y12 b ŷ + (4g) P XII
z c sin β ẑ
    12  
B46 = −x12 a1 + y12 a2 + 1
2 − z12 a3 = −x12 a + 12 − z12 c cos β x̂ + (4g) P XII
 
y12 b ŷ + 21 − z12 c sin β ẑ
B47 = −x12 a1 − y12 a2 − z12 a3 = − (x12 a + z12 c cos β) x̂ − y12 b ŷ − (4g) P XII
z c sin β ẑ
    12  
B48 = x12 a1 − y12 a2 + 1
2 + z12 a3 = x12 a + 12 + z12 c cos β x̂ − (4g) P XII
 
y12 b ŷ + 21 + z12 c sin β ẑ
B49 = x13 a1 + y13 a2 + z13 a3 = (x13 a + z13 c cos β) x̂ + y13 b ŷ + (4g) P XIII
z13 c sin β ẑ

68
      
B50 = −x13 a1 + y13 a2 + 1
2 − z13 a3 = −x13 a + 2 − z13 c cos β x̂
1
+ (4g) P XIII
y13 b ŷ + 21 − z13 c sin β ẑ
B51 = −x13 a1 − y13 a2 − z13 a3 = − (x13 a + z13 c cos β) x̂ − y13 b ŷ − (4g) P XIII
z c sin β ẑ
    13  
B52 = x13 a1 − y13 a2 + 1
2 + z13 a3 = x13 a + 12 + z13 c cos β x̂ − (4g) P XIII
 
y13 b ŷ + 21 + z13 c sin β ẑ
B53 = x14 a1 + y14 a2 + z14 a3 = (x14 a + z14 c cos β) x̂ + y14 b ŷ + (4g) P XIV
z c sin β ẑ
    14  
B54 = −x14 a1 + y14 a2 + 1
2 − z14 a3 = −x14 a + 12 − z14 c cos β x̂ + (4g) P XIV
 
y14 b ŷ + 21 − z14 c sin β ẑ
B55 = −x14 a1 − y14 a2 − z14 a3 = − (x14 a + z14 c cos β) x̂ − y14 b ŷ − (4g) P XIV
z c sin β ẑ
    14  
B56 = x14 a1 − y14 a2 + 1
2 + z14 a3 = x14 a + 12 + z14 c cos β x̂ − (4g) P XIV
 
y14 b ŷ + 21 + z14 c sin β ẑ
B57 = x15 a1 + y15 a2 + z15 a3 = (x15 a + z15 c cos β) x̂ + y15 b ŷ + (4g) P XV
z c sin β ẑ
    15  
B58 = −x15 a1 + y15 a2 + 1
2 − z15 a3 = −x15 a + 12 − z15 c cos β x̂ + (4g) P XV
 
y15 b ŷ + 21 − z15 c sin β ẑ
B59 = −x15 a1 − y15 a2 − z15 a3 = − (x15 a + z15 c cos β) x̂ − y15 b ŷ − (4g) P XV
z c sin β ẑ
    15  
B60 = x15 a1 − y15 a2 + 1
2 + z15 a3 = x15 a + 12 + z15 c cos β x̂ − (4g) P XV
 
y15 b ŷ + 21 + z15 c sin β ẑ
B61 = x16 a1 + y16 a2 + z16 a3 = (x16 a + z16 c cos β) x̂ + y16 b ŷ + (4g) P XVI
z c sin β ẑ
    16  
B62 = −x16 a1 + y16 a2 + 1
2 − z16 a3 = −x16 a + 12 − z16 c cos β x̂ + (4g) P XVI
 
y16 b ŷ + 21 − z16 c sin β ẑ
B63 = −x16 a1 − y16 a2 − z16 a3 = − (x16 a + z16 c cos β) x̂ − y16 b ŷ − (4g) P XVI
z c sin β ẑ
    16  
B64 = x16 a1 − y16 a2 + 1
2 + z16 a3 = x16 a + 12 + z16 c cos β x̂ − (4g) P XVI
 
y16 b ŷ + 21 + z16 c sin β ẑ
B65 = x17 a1 + y17 a2 + z17 a3 = (x17 a + z17 c cos β) x̂ + y17 b ŷ + (4g) P XVII
z c sin β ẑ
    17  
B66 = −x17 a1 + y17 a2 + 1
2 − z17 a3 = −x17 a + 12 − z17 c cos β x̂ + (4g) P XVII
 
y17 b ŷ + 21 − z17 c sin β ẑ
B67 = −x17 a1 − y17 a2 − z17 a3 = − (x17 a + z17 c cos β) x̂ − y17 b ŷ − (4g) P XVII
z c sin β ẑ
    17  
B68 = x17 a1 − y17 a2 + 1
2 + z17 a3 = x17 a + 12 + z17 c cos β x̂ − (4g) P XVII
 
y17 b ŷ + 21 + z17 c sin β ẑ
B69 = x18 a1 + y18 a2 + z18 a3 = (x18 a + z18 c cos β) x̂ + y18 b ŷ + (4g) P XVIII
z c sin β ẑ
    18  
B70 = −x18 a1 + y18 a2 + 1
2 − z18 a3 = −x18 a + 12 − z18 c cos β x̂ + (4g) P XVIII
 
y18 b ŷ + 21 − z18 c sin β ẑ
B71 = −x18 a1 − y18 a2 − z18 a3 = − (x18 a + z18 c cos β) x̂ − y18 b ŷ − (4g) P XVIII
z18 c sin β ẑ

69
      
B72 = x18 a1 − y18 a2 + 1
2 + z18 a3 = x18 a + 2 + z18 c cos β x̂ −
1
(4g) P XVIII
y18 b ŷ + 21 + z18 c sin β ẑ
B73 = x19 a1 + y19 a2 + z19 a3 = (x19 a + z19 c cos β) x̂ + y19 b ŷ + (4g) P XIX
z c sin β ẑ
    19  
B74 = −x19 a1 + y19 a2 + 1
2 − z19 a3 = −x19 a + 12 − z19 c cos β x̂ + (4g) P XIX
 
y19 b ŷ + 21 − z19 c sin β ẑ
B75 = −x19 a1 − y19 a2 − z19 a3 = − (x19 a + z19 c cos β) x̂ − y19 b ŷ − (4g) P XIX
z c sin β ẑ
    19  
B76 = x19 a1 − y19 a2 + 1
2 + z19 a3 = x19 a + 12 + z19 c cos β x̂ − (4g) P XIX
 
y19 b ŷ + 21 + z19 c sin β ẑ
B77 = x20 a1 + y20 a2 + z20 a3 = (x20 a + z20 c cos β) x̂ + y20 b ŷ + (4g) P XX
z c sin β ẑ
    20  
B78 = −x20 a1 + y20 a2 + 1
2 − z20 a3 = −x20 a + 12 − z20 c cos β x̂ + (4g) P XX
 
y20 b ŷ + 21 − z20 c sin β ẑ
B79 = −x20 a1 − y20 a2 − z20 a3 = − (x20 a + z20 c cos β) x̂ − y20 b ŷ − (4g) P XX
z c sin β ẑ
    20  
B80 = x20 a1 − y20 a2 + 1
2 + z20 a3 = x20 a + 12 + z20 c cos β x̂ − (4g) P XX
 
y20 b ŷ + 21 + z20 c sin β ẑ
B81 = x21 a1 + y21 a2 + z21 a3 = (x21 a + z21 c cos β) x̂ + y21 b ŷ + (4g) P XXI
z c sin β ẑ
    21  
B82 = −x21 a1 + y21 a2 + 1
2 − z21 a3 = −x21 a + 12 − z21 c cos β x̂ + (4g) P XXI
 
y21 b ŷ + 21 − z21 c sin β ẑ
B83 = −x21 a1 − y21 a2 − z21 a3 = − (x21 a + z21 c cos β) x̂ − y21 b ŷ − (4g) P XXI
z c sin β ẑ
    21  
B84 = x21 a1 − y21 a2 + 1
2 + z21 a3 = x21 a + 12 + z21 c cos β x̂ − (4g) P XXI
 
y21 b ŷ + 21 + z21 c sin β ẑ

References:
- H. Thurn and H. Krebs, Über Struktur und Eigenschaften der Halbmetalle. XXII. Die Kristallstruktur des Hittorfschen
Phosphors, Acta Crystallogr. Sect. B Struct. Sci. 25, 125–135 (1969), doi:10.1107/S0567740869001853.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 292-295.

Geometry files:
- CIF: pp. 649
- POSCAR: pp. 650

70
Baddeleyite (ZrO2, C43) Structure: A2B_mP12_14_2e_e

Prototype : ZrO2
AFLOW prototype label : A2B_mP12_14_2e_e
Strukturbericht designation : C43
Pearson symbol : mP12
Space group number : 14
Space group symbol : P21 /c
AFLOW prototype command : aflow --proto=A2B_mP12_14_2e_e
--params=a, b/a, c/a, β, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3

Other compounds with this structure:

• HfO2 , CoSb2 , Ag2 Te

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + y1 b ŷ + (4e) OI
z c sin β ẑ
      1 
B2 = −x1 a1 + 1
2 + y1 a2 + 21 − z1 a3 = 1
2 − z1 c cos β − x1 a x̂ + (4e) OI
   
2 + y1 b ŷ + 2 − z1 c sin β ẑ
1 1

B3 = −x1 a1 − y1 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ − y1 b ŷ − (4e) OI

z1 c sin β ẑ

71
       
B4 = x1 a1 + 1
2 − y1 a2 + 12 + z1 a3 = + z1 c cos β + x1 a x̂ +
1
2 (4e) OI
   
1
2 − y 1 b ŷ + 1
2 + z 1 c sin β ẑ
B5 = x2 a1 + y2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + (4e) O II
z c sin β ẑ
      2 
B6 = −x2 a1 + 1
2 + y2 a2 + 21 − z2 a3 = 1
2 − z2 c cos β − x2 a x̂ + (4e) O II
   
2 + y2 b ŷ + 2 − z2 c sin β ẑ
1 1

B7 = −x2 a1 − y2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − y2 b ŷ − (4e) O II

z c sin β ẑ
      2 
B8 = x2 a1 + 1
2 − y2 a2 + 12 + z2 a3 = 1
+ z 2 c cos β + x 2 a x̂ + (4e) O II
 2   
2 − y2 b ŷ + 2 + z2 c sin β ẑ
1 1

B9 = x3 a1 + y3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (4e) Zr

z c sin β ẑ
      3 
B10 = −x3 a1 + 1
2 + y3 a2 + 21 − z3 a3 = 1
2 − z3 c cos β − x3 a x̂ + (4e) Zr
   
1
2 + y 3 b ŷ + 1
2 − z 3 c sin β ẑ
B11 = −x3 a1 − y3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (4e) Zr
z c sin β ẑ
      3 
B12 = x3 a1 + 1
2 − y3 a2 + 12 + z3 a3 = 1
+ z 3 c cos β + x 3 a x̂ + (4e) Zr
 2   
2 − y3 b ŷ + 2 + z3 c sin β ẑ
1 1

References:
- C. J. Howard, R. J. Hill, and B. E. Reichert, Structures of ZrO2 polymorphs at room temperature by high-resolution
neutron powder diffraction, Acta Crystallogr. Sect. B Struct. Sci. 44, 116–120 (1988), doi:10.1107/S0108768187010279.

Geometry files:
- CIF: pp. 650
- POSCAR: pp. 651

72
β-Se (Al) Structure: A_mP32_14_8e

Prototype : β-Se
AFLOW prototype label : A_mP32_14_8e
Strukturbericht designation : Al
Pearson symbol : mP32
Space group number : 14
Space group symbol : P21 /c
AFLOW prototype command : aflow --proto=A_mP32_14_8e
--params=a, b/a, c/a, β, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 ,
x7 , y7 , z7 , x8 , y8 , z8

• Donohue (1982) refers to this as the “monoclinic β-Se structure”.

Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + y1 b ŷ + (4e) Se I
z c sin β ẑ
      1 
B2 = −x1 a1 + 1
2 + y1 a2 + 21 − z1 a3 = 1
2 − z1 c cos β − x1 a x̂ + (4e) Se I
   
2 + y1 b ŷ + 2 − z1 c sin β ẑ
1 1

73
 B3 = −x1 a1 − y1 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ − y1 b ŷ − (4e) Se I
z c sin β ẑ
      1 
B4 = x1 a1 + 1
2 − y1 a2 + 12 + z1 a3 = 1
2 + z1 c cos β + x1 a x̂ + (4e) Se I
   
2 − y1 b ŷ + 2 + z1 c sin β ẑ
1 1

B5 = x2 a1 + y2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + (4e) Se II

z c sin β ẑ
      2 
B6 = −x2 a1 + 1
2 + y2 a2 + 21 − z2 a3 = 1
− z 2 c cos β − x 2 a x̂ + (4e) Se II
 2   
2 + y2 b ŷ + 2 − z2 c sin β ẑ
1 1

B7 = −x2 a1 − y2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − y2 b ŷ − (4e) Se II

z c sin β ẑ
      2 
B8 = x2 a1 + 1
2 − y2 a2 + 12 + z2 a3 = 1
2 + z2 c cos β + x2 a x̂ + (4e) Se II
   
2 − y2 b ŷ + 2 + z2 c sin β ẑ
1 1

B9 = x3 a1 + y3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (4e) Se III

z c sin β ẑ
      3 
B10 = −x3 a1 + 1
2 + y3 a2 + 21 − z3 a3 = 1
− z 3 c cos β − x 3 a x̂ + (4e) Se III
 2   
2 + y3 b ŷ + 2 − z3 c sin β ẑ
1 1

B11 = −x3 a1 − y3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (4e) Se III

z c sin β ẑ
      3 
B12 = x3 a1 + 1
2 − y3 a2 + 12 + z3 a3 = 1
2 + z3 c cos β + x3 a x̂ + (4e) Se III
   
1
2 − y 3 b ŷ + 1
2 + z 3 c sin β ẑ
B13 = x4 a1 + y4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (4e) Se IV
z c sin β ẑ
      4 
B14 = −x4 a1 + 1
2 + y4 a2 + 21 − z4 a3 = 1
− z 4 c cos β − x 4 a x̂ + (4e) Se IV
 2   
2 + y4 b ŷ + 2 − z4 c sin β ẑ
1 1

B15 = −x4 a1 − y4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − y4 b ŷ − (4e) Se IV

z c sin β ẑ
      4 
B16 = x4 a1 + 1
2 − y4 a2 + 12 + z4 a3 = 1
2 + z4 c cos β + x4 a x̂ + (4e) Se IV
   
1
2 − y 4 b ŷ + 1
2 + z 4 c sin β ẑ
B17 = x5 a1 + y5 a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + y5 b ŷ + (4e) Se V
z c sin β ẑ
      5 
B18 = −x5 a1 + 1
2 + y5 a2 + 21 − z5 a3 = 1
2 − z5 c cos β − x5 a x̂ + (4e) Se V
   
2 + y5 b ŷ + 2 − z5 c sin β ẑ
1 1

B19 = −x5 a1 − y5 a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ − y5 b ŷ − (4e) Se V

z c sin β ẑ
      5 
B20 = x5 a1 + 1
2 − y5 a2 + 12 + z5 a3 = 1
+ z 5 c cos β + x 5 a x̂ + (4e) Se V
 2   
2 − y5 b ŷ + 2 + z5 c sin β ẑ
1 1

B21 = x6 a1 + y6 a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + (4e) Se VI

z c sin β ẑ
      6 
B22 = −x6 a1 + 1
2 + y6 a2 + 21 − z6 a3 = 1
2 − z6 c cos β − x6 a x̂ + (4e) Se VI
   
2 + y6 b ŷ + 2 − z6 c sin β ẑ
1 1

B23 = −x6 a1 − y6 a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ − y6 b ŷ − (4e) Se VI

z c sin β ẑ
      6 
B24 = x6 a1 + 1
2 − y6 a2 + 12 + z6 a3 = 1
+ z 6 c cos β + x 6 a x̂ + (4e) Se VI
 2   
2 − y6 b ŷ + 2 + z6 c sin β ẑ
1 1

74
 B25 = x7 a1 + y7 a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + y7 b ŷ + (4e) Se VII
z c sin β ẑ
      7 
B26 = −x7 a1 + 1
2 + y7 a2 + 21 − z7 a3 = 1
2 − z7 c cos β − x7 a x̂ + (4e) Se VII
   
2 + y7 b ŷ + 2 − z7 c sin β ẑ
1 1

B27 = −x7 a1 − y7 a2 − z7 a3 = − (x7 a + z7 c cos β) x̂ − y7 b ŷ − (4e) Se VII

z c sin β ẑ
      7 
B28 = x7 a1 + 1
2 − y7 a2 + 12 + z7 a3 = 1
+ z 7 c cos β + x 7 a x̂ + (4e) Se VII
 2   
2 − y7 b ŷ + 2 + z7 c sin β ẑ
1 1

B29 = x8 a1 + y8 a2 + z8 a3 = (x8 a + z8 c cos β) x̂ + y8 b ŷ + (4e) Se VIII

z c sin β ẑ
      8 
B30 = −x8 a1 + 1
2 + y8 a2 + 21 − z8 a3 = 1
2 − z8 c cos β − x8 a x̂ + (4e) Se VIII
   
2 + y8 b ŷ + 2 − z8 c sin β ẑ
1 1

B31 = −x8 a1 − y8 a2 − z8 a3 = − (x8 a + z8 c cos β) x̂ − y8 b ŷ − (4e) Se VIII

z c sin β ẑ
      8 
B32 = x8 a1 + 1
2 − y8 a2 + 12 + z8 a3 = 1
+ z 8 c cos β + x 8 a x̂ + (4e) Se VIII
 2   
2 − y8 b ŷ + 2 + z8 c sin β ẑ
1 1

References:
- R. E. Marsh, L. Pauling, and J. D. McCullough, The Crystal Structure of β Selenium, Acta Cryst. 6, 71–75 (1953),
doi:10.1107/S0365110X53000168.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 379-384.

Geometry files:
- CIF: pp. 651
- POSCAR: pp. 651

75
Se (Ak ) Structure: A_mP64_14_16e

Prototype : Se
AFLOW prototype label : A_mP64_14_16e
Strukturbericht designation : Ak
Pearson symbol : mP64
Space group number : 14
Space group symbol : P21 /c
AFLOW prototype command : aflow --proto=A_mP64_14_16e
--params=a, b/a, c/a, β, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 ,
x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 ,
y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16

• We follow Villars (1991) and give this structure the Ak designation. As noted in Villars (1991), the atomic coordinates
are not provided in the referenced paper, but were given to the editors by the authors. We use those coordinates. Downs
(2003) has the notation “gamma-monoclinic selenium is allotrope of cyclo-octaselenium”. Despite that, note that this
is not what we refer to as γ-Se.

76
Simple Monoclinic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = (x1 a + z1 c cos β) x̂ + y1 b ŷ + (4e) Se I
z c sin β ẑ
      1 
B2 = −x1 a1 + 1
2 + y1 a2 + 12 − z1 a3 = 1
2 − z1 c cos β − x1 a x̂ + (4e) Se I
   
1
2 + y 1 b ŷ + 1
2 − z 1 c sin β ẑ
B3 = −x1 a1 − y1 a2 − z1 a3 = − (x1 a + z1 c cos β) x̂ − y1 b ŷ − (4e) Se I
z c sin β ẑ
      1 
B4 = x1 a1 + 1
2 − y1 a2 + 12 + z1 a3 = 1
+ z1 c cos β + x 1 a x̂ + (4e) Se I
 2   
2 − y1 b ŷ + 2 + z1 c sin β ẑ
1 1

B5 = x2 a1 + y2 a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + (4e) Se II

z c sin β ẑ
      2 
B6 = −x2 a1 + 1
2 + y2 a2 + 12 − z2 a3 = 1
2 − z2 c cos β − x2 a x̂ + (4e) Se II
   
1
2 + y 2 b ŷ + 1
2 − z 2 c sin β ẑ
B7 = −x2 a1 − y2 a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − y2 b ŷ − (4e) Se II
z c sin β ẑ
      2 
B8 = x2 a1 + 1
2 − y2 a2 + 12 + z2 a3 = 1
2 + z2 c cos β + x2 a x̂ + (4e) Se II
   
2 − y2 b ŷ + 2 + z2 c sin β ẑ
1 1

B9 = x3 a1 + y3 a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (4e) Se III

z c sin β ẑ
      3 
B10 = −x3 a1 + 1
2 + y3 a2 + 12 − z3 a3 = 1
− z3 c cos β − x 3 a x̂ + (4e) Se III
 2   
2 + y3 b ŷ + 2 − z3 c sin β ẑ
1 1

B11 = −x3 a1 − y3 a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (4e) Se III

z c sin β ẑ
      3 
B12 = x3 a1 + 1
2 − y3 a2 + 12 + z3 a3 = 1
2 + z3 c cos β + x3 a x̂ + (4e) Se III
   
2 − y3 b ŷ + 2 + z3 c sin β ẑ
1 1

B13 = x4 a1 + y4 a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (4e) Se IV

z c sin β ẑ
      4 
B14 = −x4 a1 + 1
2 + y4 a2 + 12 − z4 a3 = 1
− z4 c cos β − x 4 a x̂ + (4e) Se IV
 2   
2 + y4 b ŷ + 2 − z4 c sin β ẑ
1 1

B15 = −x4 a1 − y4 a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − y4 b ŷ − (4e) Se IV

z c sin β ẑ
      4 
B16 = x4 a1 + 1
2 − y4 a2 + 12 + z4 a3 = 1
2 + z4 c cos β + x4 a x̂ + (4e) Se IV
   
2 − y4 b ŷ + 2 + z4 c sin β ẑ
1 1

77
 B17 = x5 a1 + y5 a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + y5 b ŷ + (4e) Se V
z c sin β ẑ
      5 
B18 = −x5 a1 + 1
2 + y5 a2 + 12 − z5 a3 = 1
2 − z5 c cos β − x5 a x̂ + (4e) Se V
   
2 + y5 b ŷ + 2 − z5 c sin β ẑ
1 1

B19 = −x5 a1 − y5 a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ − y5 b ŷ − (4e) Se V

z c sin β ẑ
      5 
B20 = x5 a1 + 1
2 − y5 a2 + 12 + z5 a3 = 1
+ z5 c cos β + x 5 a x̂ + (4e) Se V
 2   
2 − y5 b ŷ + 2 + z5 c sin β ẑ
1 1

B21 = x6 a1 + y6 a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + (4e) Se VI

z c sin β ẑ
      6 
B22 = −x6 a1 + 1
2 + y6 a2 + 12 − z6 a3 = 1
2 − z6 c cos β − x6 a x̂ + (4e) Se VI
   
2 + y6 b ŷ + 2 − z6 c sin β ẑ
1 1

B23 = −x6 a1 − y6 a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ − y6 b ŷ − (4e) Se VI

z c sin β ẑ
      6 
B24 = x6 a1 + 1
2 − y6 a2 + 12 + z6 a3 = 1
+ z6 c cos β + x 6 a x̂ + (4e) Se VI
 2   
2 − y6 b ŷ + 2 + z6 c sin β ẑ
1 1

B25 = x7 a1 + y7 a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + y7 b ŷ + (4e) Se VII

z c sin β ẑ
      7 
B26 = −x7 a1 + 1
2 + y7 a2 + 12 − z7 a3 = 1
2 − z7 c cos β − x7 a x̂ + (4e) Se VII
   
1
2 + y 7 b ŷ + 1
2 − z 7 c sin β ẑ
B27 = −x7 a1 − y7 a2 − z7 a3 = − (x7 a + z7 c cos β) x̂ − y7 b ŷ − (4e) Se VII
z c sin β ẑ
      7 
B28 = x7 a1 + 1
2 − y7 a2 + 12 + z7 a3 = 1
+ z7 c cos β + x 7 a x̂ + (4e) Se VII
 2   
2 − y7 b ŷ + 2 + z7 c sin β ẑ
1 1

B29 = x8 a1 + y8 a2 + z8 a3 = (x8 a + z8 c cos β) x̂ + y8 b ŷ + (4e) Se VIII

z c sin β ẑ
      8 
B30 = −x8 a1 + 1
2 + y8 a2 + 12 − z8 a3 = 1
2 − z8 c cos β − x8 a x̂ + (4e) Se VIII
   
1
2 + y 8 b ŷ + 1
2 − z 8 c sin β ẑ
B31 = −x8 a1 − y8 a2 − z8 a3 = − (x8 a + z8 c cos β) x̂ − y8 b ŷ − (4e) Se VIII
z c sin β ẑ
      8 
B32 = x8 a1 + 1
2 − y8 a2 + 12 + z8 a3 = 1
2 + z8 c cos β + x8 a x̂ + (4e) Se VIII
   
2 − y8 b ŷ + 2 + z8 c sin β ẑ
1 1

B33 = x9 a1 + y9 a2 + z9 a3 = (x9 a + z9 c cos β) x̂ + y9 b ŷ + (4e) Se IX

z c sin β ẑ
      9 
B34 = −x9 a1 + 1
2 + y9 a2 + 12 − z9 a3 = 1
− z9 c cos β − x 9 a x̂ + (4e) Se IX
 2   
2 + y9 b ŷ + 2 − z9 c sin β ẑ
1 1

B35 = −x9 a1 − y9 a2 − z9 a3 = − (x9 a + z9 c cos β) x̂ − y9 b ŷ − (4e) Se IX

z c sin β ẑ
      9 
B36 = x9 a1 + 1
2 − y9 a2 + 12 + z9 a3 = 1
2 + z9 c cos β + x9 a x̂ + (4e) Se IX
   
2 − y9 b ŷ + 2 + z9 c sin β ẑ
1 1

B37 = x10 a1 + y10 a2 + z10 a3 = (x10 a + z10 c cos β) x̂ + y10 b ŷ + (4e) Se X

z c sin β ẑ
    10 
B38 = −x10 a1 + 21 + y10 a2 + = 1
− z10 c cos β − x 10 a x̂ + (4e) Se X
   2   
2 + y10 b ŷ + 2 − z10 c sin β ẑ
1 1 1
2 − z10 a3

78
B39 = −x10 a1 − y10 a2 − z10 a3 = − (x10 a + z10 c cos β) x̂ − (4e) Se X
y10 b ŷ − z10 c sin β ẑ
      
B40 = x10 a1 + 1
2 − y10 a2 + 21 + z10 a3 = 1
2 + z10 c cos β + x10 a x̂ + (4e) Se X
   
2 − y10 b ŷ + 2 + z10 c sin β ẑ
1 1

B41 = x11 a1 + y11 a2 + z11 a3 = (x11 a + z11 c cos β) x̂ + y11 b ŷ + (4e) Se XI

z c sin β ẑ
    11 
B42 = −x11 a1 + 21 + y11 a2 + = 1
− z11 c cos β − x 11 a x̂ + (4e) Se XI
   2   
2 + y11 b ŷ + 2 − z11 c sin β ẑ
1 1 1
2 − z11 a3
B43 = −x11 a1 − y11 a2 − z11 a3 = − (x11 a + z11 c cos β) x̂ − (4e) Se XI
y11 b ŷ − z11 c sin β ẑ
      
B44 = x11 a1 + 1
2 − y11 a2 + 21 + z11 a3 = 1
2 + z11 c cos β + x11 a x̂ + (4e) Se XI
   
2 − y11 b ŷ + 2 + z11 c sin β ẑ
1 1

B45 = x12 a1 + y12 a2 + z12 a3 = (x12 a + z12 c cos β) x̂ + y12 b ŷ + (4e) Se XII
z c sin β ẑ
    12 
B46 = −x12 a1 + 21 + y12 a2 + = 1
− z12 c cos β − x 12 a x̂ + (4e) Se XII
   2   
2 + y12 b ŷ + 2 − z12 c sin β ẑ
1 1 1
2 − z12 a3
B47 = −x12 a1 − y12 a2 − z12 a3 = − (x12 a + z12 c cos β) x̂ − (4e) Se XII
y12 b ŷ − z12 c sin β ẑ
      
B48 = x12 a1 + 1
2 − y12 a2 + 21 + z12 a3 = 1
2 + z12 c cos β + x12 a x̂ + (4e) Se XII
   
1
2 − y 12 b ŷ + 1
2 + z 12 c sin β ẑ
B49 = x13 a1 + y13 a2 + z13 a3 = (x13 a + z13 c cos β) x̂ + y13 b ŷ + (4e) Se XIII
z c sin β ẑ
    13 
B50 = −x13 a1 + 21 + y13 a2 + = 1
− z13 c cos β − x 13 a x̂ + (4e) Se XIII
   2   
2 + y13 b ŷ + 2 − z13 c sin β ẑ
1 1 1
2 − z13 a3
B51 = −x13 a1 − y13 a2 − z13 a3 = − (x13 a + z13 c cos β) x̂ − (4e) Se XIII
y13 b ŷ − z13 c sin β ẑ
      
B52 = x13 a1 + 1
2 − y13 a2 + 21 + z13 a3 = 1
2 + z13 c cos β + x13 a x̂ + (4e) Se XIII
   
1
2 − y 13 b ŷ + 1
2 + z 13 c sin β ẑ
B53 = x14 a1 + y14 a2 + z14 a3 = (x14 a + z14 c cos β) x̂ + y14 b ŷ + (4e) Se XIV
z c sin β ẑ
    14 
B54 = −x14 a1 + 21 + y14 a2 + = 1
2 − z14 c cos β − x14 a x̂ + (4e) Se XIV
     
2 + y14 b ŷ + 2 − z14 c sin β ẑ
1 1 1
2 − z14 a3
B55 = −x14 a1 − y14 a2 − z14 a3 = − (x14 a + z14 c cos β) x̂ − (4e) Se XIV
y14 b ŷ − z14 c sin β ẑ
      
B56 = x14 a1 + 1
2 − y14 a2 + 21 + z14 a3 = 1
+ z14 c cos β + x 14 a x̂ + (4e) Se XIV
 2   
2 − y14 b ŷ + 2 + z14 c sin β ẑ
1 1

B57 = x15 a1 + y15 a2 + z15 a3 = (x15 a + z15 c cos β) x̂ + y15 b ŷ + (4e) Se XV

z c sin β ẑ
    15 
B58 = −x15 a1 + 21 + y15 a2 + = 1
2 − z15 c cos β − x15 a x̂ + (4e) Se XV
     
2 + y15 b ŷ + 2 − z15 c sin β ẑ
1 1 1
2 − z15 a3
B59 = −x15 a1 − y15 a2 − z15 a3 = − (x15 a + z15 c cos β) x̂ − (4e) Se XV
y15 b ŷ − z15 c sin β ẑ
      
B60 = x15 a1 + 1
2 − y15 a2 + 21 + z15 a3 = 1
+ z15 c cos β + x 15 a x̂ + (4e) Se XV
 2   
2 − y15 b ŷ + 2 + z15 c sin β ẑ
1 1

79
 B61 = x16 a1 + y16 a2 + z16 a3 = (x16 a + z16 c cos β) x̂ + y16 b ŷ + (4e) Se XVI
z c sin β ẑ
    16 
B62 = −x16 a1 + 21 + y16 a2 + = 1
2 − z16 c cos β − x16 a x̂ + (4e) Se XVI
     
2 + y16 b ŷ + 2 − z16 c sin β ẑ
1 1 1
2 − z16 a3
B63 = −x16 a1 − y16 a2 − z16 a3 = − (x16 a + z16 c cos β) x̂ − (4e) Se XVI
y16 b ŷ − z16 c sin β ẑ
      
B64 = x16 a1 + 1
2 − y16 a2 + 21 + z16 a3 = 1
+ z16 c cos β + x 16 a x̂ + (4e) Se XVI
 2   
2 − y16 b ŷ + 2 + z16 c sin β ẑ
1 1

References:
- O. Foss and V. Janickis, X-Ray crystal structure of a new red, monoclinic form of cyclo-octaselenium, Se8 , J. Chem. Soc.,
Chem. Commun. pp. 834–835 (1977), doi:10.1039/C39770000834.
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 5716.

Geometry files:
- CIF: pp. 651
- POSCAR: pp. 652

80
B2Pd5 Structure: A2B5_mC28_15_f_e2f

Prototype : B2 Pd5
AFLOW prototype label : A2B5_mC28_15_f_e2f
Strukturbericht designation : None
Pearson symbol : mC28
Space group number : 15
Space group symbol : C2/c
AFLOW prototype command : aflow --proto=A2B5_mC28_15_f_e2f
--params=a, b/a, c/a, β, y1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + 41 a3 = 1
4 c cos β x̂ + y1 b ŷ + 41 c sin β ẑ (4e) Pd I
B2 = y1 a1 − y1 a2 + 43 a3 = 3
4 c cos β x̂ − y1 b ŷ + 43 c sin β ẑ (4e) Pd I
B3 = (x2 − y2 ) a1 + (x2 + y2 ) a2 + z2 a3 = (x2 a + z2 c cos β) x̂ + y2 b ŷ + (8 f ) B
z c sin β ẑ
 2  
B4 = − (x2 + y2) a1 + (y
 2 − x2 ) a2 + = −x2 a + 12 − z2 c cos β x̂ + (8 f ) B
1
−
 
2 z 2 a3 y2 b ŷ + 21 − z2 c sin β ẑ
B5 = (y2 − x2 ) a1 − (x2 + y2 ) a2 − z2 a3 = − (x2 a + z2 c cos β) x̂ − y2 b ŷ − (8 f ) B
z c sin β ẑ
  2  
B6 = (x2 + y2 )a1 + (x2 − y2 ) a2 + = x2 a + 2 + z2 c cos β x̂ −
1
(8 f ) B
2 + z2 a3
1  
y2 b ŷ + 21 + z2 c sin β ẑ
B7 = (x3 − y3 ) a1 + (x3 + y3 ) a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (8 f ) Pd II
z3 c sin β ẑ

81
    
B8 = − (x3 + y3) a1 + (y 3 − x3 ) a2 + = −x3 a + 12 − z3 c cos β x̂ + (8 f ) Pd II
1
−
 
2 z 3 a3 y3 b ŷ + 21 − z3 c sin β ẑ
B9 = (y3 − x3 ) a1 − (x3 + y3 ) a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (8 f ) Pd II
z c sin β ẑ
  3  
B10 = (x3 + y3 )a1 + (x3 − y3 ) a2 + = x3 a + 2 + z3 c cos β x̂ −
1
(8 f ) Pd II
2 + z3 a3
1  
y3 b ŷ + 21 + z3 c sin β ẑ
B11 = (x4 − y4 ) a1 + (x4 + y4 ) a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (8 f ) Pd III
z c sin β ẑ
 4  
B12 = − (x4 + y4) a1 + (y
 4 − x4 ) a2 + = −x4 a + 12 − z4 c cos β x̂ + (8 f ) Pd III
1
−
 
2 z 4 a3 y4 b ŷ + 21 − z4 c sin β ẑ
B13 = (y4 − x4 ) a1 − (x4 + y4 ) a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − y4 b ŷ − (8 f ) Pd III
z c sin β ẑ
  4  
B14 = (x4 + y4 )a1 + (x4 − y4 ) a2 + = x4 a + 2 + z4 c cos β x̂ −
1
(8 f ) Pd III
2 + z4 a3
1  
y4 b ŷ + 21 + z4 c sin β ẑ

References:
- E. Stenberg, The Crystal Structures of Pd5 B2 , (Mn5 C2 ), and Pd3 B, Acta Chem. Scand. 15, 861–870 (1961),
doi:10.3891/acta.chem.scand.15-0861.

Geometry files:
- CIF: pp. 652
- POSCAR: pp. 653

82
Tenorite (CuO, B26) Structure: AB_mC8_15_c_e

Prototype : CuO
AFLOW prototype label : AB_mC8_15_c_e
Strukturbericht designation : B26
Pearson symbol : mC8
Space group number : 15
Space group symbol : C2/c
AFLOW prototype command : aflow --proto=AB_mC8_15_c_e
--params=a, b/a, c/a, β, y2

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a2 = a x̂ + 41 b ŷ
1
4 (4c) Cu
 
B2 = 1
2 a1 + 12 a3 = 4 a + 2 c cos β x̂ + 4 b ŷ + 2 c sin β ẑ
1 1 3 1
(4c) Cu
B3 = −y2 a1 + y2 a2 + 14 a3 = 1
4 c cos β x̂ + y2 b ŷ + 14 c sin β ẑ (4e) O
B4 = y2 a1 − y2 a2 + 34 a3 = 3
4 c cos β x̂ − y2 b ŷ + 34 c sin β ẑ (4e) O

References:
- S. Åsbrink and L. -J. Norrby, A refinement of the crystal structure of copper(II) oxide with a discussion of some
exceptional e.s.d.’s, Acta Crystallogr. Sect. B Struct. Sci. 26, 8–15 (1970), doi:10.1107/S0567740870001838.

Geometry files:

83
- CIF: pp. 653
- POSCAR: pp. 653

84
Coesite (SiO2) Structure: A2B_mC48_15_ae3f_2f

Prototype : SiO2
AFLOW prototype label : A2B_mC48_15_ae3f_2f
Strukturbericht designation : None
Pearson symbol : mC48
Space group number : 15
Space group symbol : C2/c
AFLOW prototype command : aflow --proto=A2B_mC48_15_ae3f_2f
--params=a, b/a, c/a, β, y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) OI
B2 = 1
2 a3 = 1
2 c cos β x̂ + 12 c sin βẑ (4a) OI
B3 = −y2 a1 + y2 a2 + 14 a3 = 1
4 c cos β x̂ + y2 b ŷ + 41 c sin β ẑ (4e) O II
B4 = y2 a1 − y2 a2 + 43 a3 = 3
4 c cos β x̂ − y2 b ŷ + 43 c sin β ẑ (4e) O II
B5 = (x3 − y3 ) a1 + (x3 + y3 ) a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (8 f ) O III
z c sin β ẑ
 3  
B6 = − (x3 + y3) a1 + (y
 3 − x3 ) a2 + = −x3 a + 12 − z3 c cos β x̂ + (8 f ) O III
1
−
 
2 z 3 a3 y3 b ŷ + 21 − z3 c sin β ẑ

85
 B7 = (y3 − x3 ) a1 − (x3 + y3 ) a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (8 f ) O III
z c sin β ẑ
  3  
B8 = (x3 + y3 )a1 + (x3 − y3 ) a2 + = x3 a + 2 + z3 c cos β x̂ −
1
(8 f ) O III
2 + z3 a3
1  
y3 b ŷ + 21 + z3 c sin β ẑ
B9 = (x4 − y4 ) a1 + (x4 + y4 ) a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (8 f ) O IV
z c sin β ẑ
 4  
B10 = − (x4 + y4) a1 + (y
 4 − x4 ) a2 + = −x4 a + 12 − z4 c cos β x̂ + (8 f ) O IV
1
−
 
2 z 4 a3 y4 b ŷ + 21 − z4 c sin β ẑ
B11 = (y4 − x4 ) a1 − (x4 + y4 ) a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − y4 b ŷ − (8 f ) O IV
z c sin β ẑ
  4  
B12 = (x4 + y4 )a1 + (x4 − y4 ) a2 + = x4 a + 2 + z4 c cos β x̂ −
1
(8 f ) O IV
2 + z4 a3
1  
y4 b ŷ + 21 + z4 c sin β ẑ
B13 = (x5 − y5 ) a1 + (x5 + y5 ) a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + y5 b ŷ + (8 f ) OV
z c sin β ẑ
 5  
B14 = − (x5 + y5) a1 + (y
 5 − x5 ) a2 + = −x5 a + 12 − z5 c cos β x̂ + (8 f ) OV
1
−
 
2 z 5 a3 y5 b ŷ + 21 − z5 c sin β ẑ
B15 = (y5 − x5 ) a1 − (x5 + y5 ) a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ − y5 b ŷ − (8 f ) OV
z c sin β ẑ
  5  
B16 = (x5 + y5 )a1 + (x5 − y5 ) a2 + = x5 a + 2 + z5 c cos β x̂ −
1
(8 f ) OV
2 + z5 a3
1  
y5 b ŷ + 21 + z5 c sin β ẑ
B17 = (x6 − y6 ) a1 + (x6 + y6 ) a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + (8 f ) Si I
z c sin β ẑ
 6  
B18 = − (x6 + y6) a1 + (y
 6 − x6 ) a2 + = −x6 a + 12 − z6 c cos β x̂ + (8 f ) Si I
1
−
 
2 z 6 a3 y6 b ŷ + 21 − z6 c sin β ẑ
B19 = (y6 − x6 ) a1 − (x6 + y6 ) a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ − y6 b ŷ − (8 f ) Si I
z c sin β ẑ
  6  
B20 = (x6 + y6 )a1 + (x6 − y6 ) a2 + = x6 a + 2 + z6 c cos β x̂ −
1
(8 f ) Si I
2 + z6 a3
1  
y6 b ŷ + 21 + z6 c sin β ẑ
B21 = (x7 − y7 ) a1 + (x7 + y7 ) a2 + z7 a3 = (x7 a + z7 c cos β) x̂ + y7 b ŷ + (8 f ) Si II
z c sin β ẑ
 7  
B22 = − (x7 + y7) a1 + (y
 7 − x7 ) a2 + = −x7 a + 12 − z7 c cos β x̂ + (8 f ) Si II
1
−
 
2 z 7 a3 y7 b ŷ + 21 − z7 c sin β ẑ
B23 = (y7 − x7 ) a1 − (x7 + y7 ) a2 − z7 a3 = − (x7 a + z7 c cos β) x̂ − y7 b ŷ − (8 f ) Si II
z c sin β ẑ
  7  
B24 = (x7 + y7 )a1 + (x7 − y7 ) a2 + = x7 a + 2 + z7 c cos β x̂ −
1
(8 f ) Si II
2 + z7 a3
1  
y7 b ŷ + 21 + z7 c sin β ẑ

References:
- L. Levien and C. T. Prewitt, High-pressure crystal structure and compressibility of coesite, Am. Mineral. 66, 324–333
(1981).

Geometry files:
- CIF: pp. 653
- POSCAR: pp. 653

86
Esseneite Structure: ABC6D2_mC40_15_e_e_3f_f

Prototype : CaFeO6 Si2

AFLOW prototype label : ABC6D2_mC40_15_e_e_3f_f
Strukturbericht designation : None
Pearson symbol : mC40
Space group number : 15
Space group symbol : C2/c
AFLOW prototype command : aflow --proto=ABC6D2_mC40_15_e_e_3f_f
--params=a, b/a, c/a, β, y1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6

• Named for University of Michigan geologist Eric Essene (1939-2010). (Cosca, 1987) gives the composition as
(Ca0.97 Fe0.03 )(Fe0.58 Al0.42 )O6 (Si0.54 Al0.46 )2 . We will use the majority atom at each site to draw the structure.

Base-centered Monoclinic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c cos β x̂ + c sin β ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + 41 a3 = 1
4 c cos β x̂ + y1 b ŷ + 41 c sin β ẑ (4e) Ca
B2 = y1 a1 − y1 a2 + 43 a3 = 3
4 c cos β x̂ − y1 b ŷ + 43 c sin β ẑ (4e) Ca

87
 B3 = −y2 a1 + y2 a2 + 14 a3 = 1
4 c cos β x̂ + y2 b ŷ + 41 c sin β ẑ (4e) Fe
B4 = y2 a1 − y2 a2 + 34 a3 = 3
4 c cos β x̂ − y2 b ŷ + 43 c sin β ẑ (4e) Fe
B5 = (x3 − y3 ) a1 + (x3 + y3 ) a2 + z3 a3 = (x3 a + z3 c cos β) x̂ + y3 b ŷ + (8 f ) OI
z c sin β ẑ
 3  
B6 = − (x3 + y3) a1 + (y
 3 − x3 ) a2 + = −x3 a + 12 − z3 c cos β x̂ + (8 f ) OI
1
2 − z3 a3
 
y3 b ŷ + 21 − z3 c sin β ẑ
B7 = (y3 − x3 ) a1 − (x3 + y3 ) a2 − z3 a3 = − (x3 a + z3 c cos β) x̂ − y3 b ŷ − (8 f ) OI
z c sin β ẑ
  3  
B8 = (x3 + y3 )a1 + (x3 − y3 ) a2 + = x3 a + 2 + z3 c cos β x̂ −
1
(8 f ) OI
2 + z3 a3
1  
y3 b ŷ + 21 + z3 c sin β ẑ
B9 = (x4 − y4 ) a1 + (x4 + y4 ) a2 + z4 a3 = (x4 a + z4 c cos β) x̂ + y4 b ŷ + (8 f ) O II
z c sin β ẑ
 4  
B10 = − (x4 + y4) a1 + (y
 4 − x4 ) a2 + = −x4 a + 12 − z4 c cos β x̂ + (8 f ) O II
1
2 − z4 a3
 
y4 b ŷ + 21 − z4 c sin β ẑ
B11 = (y4 − x4 ) a1 − (x4 + y4 ) a2 − z4 a3 = − (x4 a + z4 c cos β) x̂ − y4 b ŷ − (8 f ) O II
z c sin β ẑ
  4  
B12 = (x4 + y4 )a1 + (x4 − y4 ) a2 + = x4 a + 2 + z4 c cos β x̂ −
1
(8 f ) O II
2 + z4 a3
1  
y4 b ŷ + 21 + z4 c sin β ẑ
B13 = (x5 − y5 ) a1 + (x5 + y5 ) a2 + z5 a3 = (x5 a + z5 c cos β) x̂ + y5 b ŷ + (8 f ) O III
z c sin β ẑ
 5  
B14 = − (x5 + y5) a1 + (y 5 − x5 ) a2 + = −x5 a + 12 − z5 c cos β x̂ + (8 f ) O III
1
−
 
2 z 5 a3 y5 b ŷ + 21 − z5 c sin β ẑ
B15 = (y5 − x5 ) a1 − (x5 + y5 ) a2 − z5 a3 = − (x5 a + z5 c cos β) x̂ − y5 b ŷ − (8 f ) O III
z c sin β ẑ
  5  
B16 = (x5 + y5 )a1 + (x5 − y5 ) a2 + = x5 a + 2 + z5 c cos β x̂ −
1
(8 f ) O III
2 + z5 a3
1  
y5 b ŷ + 21 + z5 c sin β ẑ
B17 = (x6 − y6 ) a1 + (x6 + y6 ) a2 + z6 a3 = (x6 a + z6 c cos β) x̂ + y6 b ŷ + (8 f ) Si
z c sin β ẑ
 6  
B18 = − (x6 + y6) a1 + (y
 6 − x6 ) a2 + = −x6 a + 12 − z6 c cos β x̂ + (8 f ) Si
1
−
 
2 z 6 a3 y6 b ŷ + 21 − z6 c sin β ẑ
B19 = (y6 − x6 ) a1 − (x6 + y6 ) a2 − z6 a3 = − (x6 a + z6 c cos β) x̂ − y6 b ŷ − (8 f ) Si
z c sin β ẑ
  6  
B20 = (x6 + y6 )a1 + (x6 − y6 ) a2 + = x6 a + 2 + z6 c cos β x̂ −
1
(8 f ) Si
2 + z6 a3
1  
y6 b ŷ + 21 + z6 c sin β ẑ

References:
- M. A. Cosca and D. R. Peacor, Chemistry and structure of esseneite (CaFe3+ AlSiO6 ), a new pyroxene produced by
pyrometamorphism, Am. Mineral. 72, 148–156 (1987).

Geometry files:
- CIF: pp. 654
- POSCAR: pp. 654

88
AlPS4 Structure: ABC4_oP12_16_ag_cd_2u

Prototype : AlPS4
AFLOW prototype label : ABC4_oP12_16_ag_cd_2u
Strukturbericht designation : None
Pearson symbol : oP12
Space group number : 16
Space group symbol : P222
AFLOW prototype command : aflow --proto=ABC4_oP12_16_ag_cd_2u
--params=a, b/a, c/a, x5 , y5 , z5 , x6 , y6 , z6

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Al I
B2 = 1
2 a2 = 1
2 b ŷ (1c) PI
B3 = 1
2 a3 = 1
2 c ẑ (1d) P II
B4 = 1
2 a2 + 12 a3 = 1
2 b ŷ + 21 c ẑ (1g) Al II
B5 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 b ŷ + z5 c ẑ (4u) SI
B6 = −x5 a1 − y5 a2 + z5 a3 = −x5 a x̂ − y5 b ŷ + z5 c ẑ (4u) SI
B7 = −x5 a1 + y5 a2 − z5 a3 = −x5 a x̂ + y5 b ŷ − z5 c ẑ (4u) SI

89
 B8 = x5 a1 − y5 a2 − z5 a3 = x5 a x̂ − y5 b ŷ − z5 c ẑ (4u) SI
B9 = x6 a1 + y6 a2 + z6 a3 = x6 a x̂ + y6 b ŷ + z6 c ẑ (4u) S II
B10 = −x6 a1 − y6 a2 + z6 a3 = −x6 a x̂ − y6 b ŷ + z6 c ẑ (4u) S II
B11 = −x6 a1 + y6 a2 − z6 a3 = −x6 a x̂ + y6 b ŷ − z6 c ẑ (4u) S II
B12 = x6 a1 − y6 a2 − z6 a3 = x6 a x̂ − y6 b ŷ − z6 c ẑ (4u) S II

References:
- A. Weiss and H. Schäfer, Zur Kenntnis von Aluminiumthiophosphat AlPS4 , Naturwissenschaften 47, 495 (1960),
doi:10.1007/BF00631053.

Geometry files:
- CIF: pp. 654
- POSCAR: pp. 655

90
BaS3 Structure: AB3_oP16_18_ab_3c

Prototype : BaS3
AFLOW prototype label : AB3_oP16_18_ab_3c
Strukturbericht designation : None
Pearson symbol : oP16
Space group number : 18
Space group symbol : P21 21 2
AFLOW prototype command : aflow --proto=AB3_oP16_18_ab_3c
--params=a, b/a, c/a, z1 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5

• Not to be confused with the other BaS3 (D017 ) structure, which has space group P4̄21 m (#113).

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2a) Ba I
B2 = 1
2 a1 + 12 a2 − z1 a3 = 1
2 a x̂ + 21 b ŷ − z1 c ẑ (2a) Ba I

91
 B3 = 1
2 a2 + z2 a3 = 1
2 b ŷ + z2 c ẑ (2b) Ba II
B4 = 1
2 a1 − z2 a3 = 1
2 a x̂ − z2 c ẑ (2b) Ba II
B5 = x3 a1 + y3 a2 + z3 a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (4c) SI
B6 = −x3 a1 − y3 a2 + z3 a3 = −x3 a x̂ − y3 b ŷ + z3 c ẑ (4c) SI
       
B7 = 1
2 − x3 a1 + 1
2 + y 3 a2 − z3 a3 = 1
2 − x 3 a x̂ + 1
2 + y3 b ŷ − z3 c ẑ (4c) SI
       
B8 = 2 + x3 a1 + 2 − y3 a2 − z3 a3
1 1
= 2 + x3 a x̂ + 2 − y3 b ŷ − z3 c ẑ
1 1
(4c) SI
B9 = x4 a1 + y4 a2 + z4 a3 = x4 a x̂ + y4 b ŷ + z4 c ẑ (4c) S II
B10 = −x4 a1 − y4 a2 + z4 a3 = −x4 a x̂ − y4 b ŷ + z4 c ẑ (4c) S II
       
B11 = 2 − x4 a1 + 2 + y4 a2 − z4 a3
1 1
= 2 − x4 a x̂ + 2 + y4 b ŷ − z4 c ẑ
1 1
(4c) S II
       
B12 = 2 + x4 a1 + 2 − y4 a2 − z4 a3
1 1
= 2 + x4 a x̂ + 2 − y4 b ŷ − z4 c ẑ
1 1
(4c) S II
B13 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 b ŷ + z5 c ẑ (4c) S III
B14 = −x5 a1 − y5 a2 + z5 a3 = −x5 a x̂ − y5 b ŷ + z5 c ẑ (4c) S III
       
B15 = 1
2 − x5 a1 + 1
2 + y 5 a2 − z5 a3 = 1
2 − x 5 a x̂ + 1
2 + y5 b ŷ − z5 c ẑ (4c) S III
       
B16 = 2 + x5 a1 + 2 − y5 a2 − z5 a3
1 1
= 2 + x5 a x̂ + 2 − y5 b ŷ − z5 c ẑ
1 1
(4c) S III

References:
- W. S. Miller and A. J. King, The Structure of Polysulfides: I. Barium Trisulfide, Zeitschrift für Kristallographie -
Crystalline Materials 94, 439–446 (1936), doi:10.1524/zkri.1936.94.1.439.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1701.

Geometry files:
- CIF: pp. 655
- POSCAR: pp. 655

92
Naumannite (Ag2Se) Structure: A2B_oP12_19_2a_a

Prototype : Ag2 Se
AFLOW prototype label : A2B_oP12_19_2a_a
Strukturbericht designation : None
Pearson symbol : oP12
Space group number : 19
Space group symbol : P21 21 21
AFLOW prototype command : aflow --proto=A2B_oP12_19_2a_a
--params=a, b/a, c/a, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = x1 a x̂ + y1 b ŷ + z1 c ẑ (4a) Ag I
       
B2 = 1
2 − x 1 a1 − y 1 a 2 + 1
2 + z1 a3 = 1
2 − x 1 a x̂ − y 1 b ŷ + 1
2 + z 1 c ẑ (4a) Ag I
       
B3 = −x1 a1 + 21 + y1 a2 + 21 − z1 a3 = −x1 a x̂ + 12 + y1 b ŷ + 21 − z1 c ẑ (4a) Ag I
       
B4 = 2 + x1 a1 + 2 − y1 a2 − z1 a3
1 1
= 2 + x1 a x̂ + 2 − y1 b ŷ − z1 c ẑ
1 1
(4a) Ag I
B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 b ŷ + z2 c ẑ (4a) Ag II

93
        
B6 = − x2 a1 − y2 a2 + 12 + z2 a3
1
2 = − x2 a x̂ − y2 b ŷ + 12 + z2 c ẑ
1
2 (4a) Ag II
       
B7 = −x2 a1 + 21 + y2 a2 + 21 − z2 a3 = −x2 a x̂ + 12 + y2 b ŷ + 21 − z2 c ẑ (4a) Ag II
       
B8 = 1
2 + x 2 a1 + 1
2 − y 2 a2 − z2 a3 = 1
2 + x 2 a x̂ + 1
2 − y 2 b ŷ − z2 c ẑ (4a) Ag II
B9 = x3 a1 + y3 a2 + z3 a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (4a) Se
       
B10 = 1
2 − x 3 a1 − y 3 a 2 + 1
2 + z3 a3 = 1
2 − x 3 a x̂ − y 3 b ŷ + 1
2 + z 3 c ẑ (4a) Se
       
B11 = −x3 a1 + 21 + y3 a2 + 21 − z3 a3 = −x3 a x̂ + 12 + y3 b ŷ + 21 − z3 c ẑ (4a) Se
       
B12 = 2 + x3 a1 + 2 − y3 a2 − z3 a3
1 1
= 2 + x3 a x̂ + 2 − y3 b ŷ − z3 c ẑ
1 1
(4a) Se

References:
- G. A. Wiegers, The Crystal Structure of the Low-Temperature Form of Silver Selenide, Am. Mineral. 56, 1882–1888
(1971).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 626.

Geometry files:
- CIF: pp. 655
- POSCAR: pp. 655

94
Orthorhombic Tridymite (SiO2) Structure: A2B_oC24_20_abc_c

Prototype : SiO2
AFLOW prototype label : A2B_oC24_20_abc_c
Strukturbericht designation : None
Pearson symbol : oC24
Space group number : 20
Space group symbol : C2221
AFLOW prototype command : aflow --proto=A2B_oC24_20_abc_c
--params=a, b/a, c/a, x1 , y2 , x3 , y3 , z3 , x4 , y4 , z4

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 = x1 a x̂ (4a) OI
B2 = −x1 a1 − x1 a2 + 21 a3 = −x1 a x̂ + 12 cẑ (4a) OI
B3 = −y2 a1 + y2 a2 + 14 a3 = y2 b ŷ + 14 cẑ (4b) O II
B4 = y2 a1 − y2 a2 + 34 a3 = −y2 b ŷ + 43 cẑ (4b) O II

95
 B5 = (x3 − y3 ) a1 + (x3 + y3 ) a2 + z3 a3 = x3 ax̂ + y3 b ŷ + z3 cẑ (8c) O III
   
B6 = (y3 − x3 ) a1 − (x3 + y3 ) a2 + 21 + z3 a3 = −x3 ax̂ − y3 b ŷ + 21 + z3 cẑ (8c) O III
   
B7 = − (x3 + y3 ) a1 +(y3 − x3 ) a2 + 21 − z3 a3 = −x3 ax̂ + y3 b ŷ + 21 − z3 cẑ (8c) O III
B8 = (x3 + y3 ) a1 + (x3 − y3 ) a2 − z3 a3 = x3 ax̂ − y3 b ŷ − z3 cẑ (8c) O III
B9 = (x4 − y4 ) a1 + (x4 + y4 ) a2 + z4 a3 = x4 ax̂ + y4 b ŷ + z4 cẑ (8c) Si
   
B10 = (y4 − x4 ) a1 − (x4 + y4 ) a2 + 21 + z4 a3 = −x4 ax̂ − y4 b ŷ + 21 + z4 cẑ (8c) Si
   
B11 = − (x4 + y4 ) a1 +(y4 − x4 ) a2 + 21 − z4 a3 = −x4 ax̂ + y4 b ŷ + 21 − z4 cẑ (8c) Si
B12 = (x4 + y4 ) a1 + (x4 − y4 ) a2 − z4 a3 = x4 ax̂ − y4 b ŷ − z4 cẑ (8c) Si

References:
- W. A. Dollase, The crystal structure at 220◦ C of orthorhombic high tridymite from the Steinbach meteorite, Acta Cryst.
23, 617–623 (1967), doi:10.1107/S0365110X67003287.

Geometry files:
- CIF: pp. 656
- POSCAR: pp. 656

96
High-Pressure CdTe Structure: AB_oP2_25_b_a

Prototype : CdTe
AFLOW prototype label : AB_oP2_25_b_a
Strukturbericht designation : None
Pearson symbol : oP2
Space group number : 25
Space group symbol : Pmm2
AFLOW prototype command : aflow --proto=AB_oP2_25_b_a
--params=a, b/a, c/a, z1 , z2

• This is a high-pressure phase of CdTe. We use the data given for a pressure of 19.3 GPa.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (1a) Te
B2 = 1
2 a2 + z2 a3 = 1
2 b ŷ + z2 c ẑ (1b) Cd

References:
- J. Zhu Hu, A New High Pressure Phase of CdTe, Solid State Commun. 63, 471–474 (1987),
doi:10.1016/0038-1098(87)90273-0.
Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 2816.

97
Geometry files:
- CIF: pp. 656
- POSCAR: pp. 656

98
Krennerite (AuTe2, C46) Structure: AB2_oP24_28_acd_2c3d

Prototype : AuTe2
AFLOW prototype label : AB2_oP24_28_acd_2c3d
Strukturbericht designation : C46
Pearson symbol : oP24
Space group number : 28
Space group symbol : Pma2
AFLOW prototype command : aflow --proto=AB2_oP24_28_acd_2c3d
--params=a, b/a, c/a, z1 , y2 , z2 , y3 , z3 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8

• The sample studied had composition (Au0.88 ,Ag0.12 )Te2 . For simplicity we make all of the Au/Ag sites Au. (Pearson,
1972) states that this is a distortion of the trigonal ω phase. Note that AuTe2 also exists in the C34 structure.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2a) Au I
B2 = 1
2 a1 + z1 a3 = 1
2 a x̂ + z1 c ẑ (2a) Au I
B3 = 1
4 a1 + y2 a2 + z2 a3 = 1
4 a x̂ + y2 b ŷ + z2 c ẑ (2c) Au II
B4 = 3
4 a1 − y2 a2 + z2 a3 = 3
4 a x̂ − y2 b ŷ + z2 c ẑ (2c) Au II
B5 = 1
4 a1 + y3 a2 + z3 a3 = 1
4 a x̂ + y3 b ŷ + z3 c ẑ (2c) Te I

99
 B6 = 3
4 a1 − y3 a2 + z3 a3 = 3
4 a x̂ − y3 b ŷ + z3 c ẑ (2c) Te I
B7 = 1
4 a1 + y4 a2 + z4 a3 = 1
4 a x̂ + y4 b ŷ + z4 c ẑ (2c) Te II
B8 = 3
4 a1 − y4 a2 + z4 a3 = 3
4 a x̂ − y4 b ŷ + z4 c ẑ (2c) Te II
B9 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 b ŷ + z5 c ẑ (4d) Au III
B10 = −x5 a1 − y5 a2 + z5 a3 = −x5 a x̂ − y5 b ŷ + z5 c ẑ (4d) Au III
   
B11 = 2 + x5 a1 − y5 a2 + z5 a3
1
= 2 + x5 a x̂ − y5 b ŷ + z5 c ẑ
1
(4d) Au III
   
B12 = 2 − x5 a1 + y5 a2 + z5 a3
1
= 2 − x5 a x̂ + y5 b ŷ + z5 c ẑ
1
(4d) Au III
B13 = x6 a1 + y6 a2 + z6 a3 = x6 a x̂ + y6 b ŷ + z6 c ẑ (4d) Te III
B14 = −x6 a1 − y6 a2 + z6 a3 = −x6 a x̂ − y6 b ŷ + z6 c ẑ (4d) Te III
   
B15 = 2 + x6 a1 − y6 a2 + z6 a3
1
= 2 + x6 a x̂ − y6 b ŷ + z6 c ẑ
1
(4d) Te III
   
B16 = 2 − x6 a1 + y6 a2 + z6 a3
1
= 2 − x6 a x̂ + y6 b ŷ + z6 c ẑ
1
(4d) Te III
B17 = x7 a1 + y7 a2 + z7 a3 = x7 a x̂ + y7 b ŷ + z7 c ẑ (4d) Te IV
B18 = −x7 a1 − y7 a2 + z7 a3 = −x7 a x̂ − y7 b ŷ + z7 c ẑ (4d) Te IV
   
B19 = 1
2 + x 7 a1 − y7 a2 + z7 a3 = 1
2 + x7 a x̂ − y7 b ŷ + z7 c ẑ (4d) Te IV
   
B20 = 2 − x7 a1 + y7 a2 + z7 a3
1
= 2 − x7 a x̂ + y7 b ŷ + z7 c ẑ
1
(4d) Te IV
B21 = x8 a1 + y8 a2 + z8 a3 = x8 a x̂ + y8 b ŷ + z8 c ẑ (4d) Te V
B22 = −x8 a1 − y8 a2 + z8 a3 = −x8 a x̂ − y8 b ŷ + z8 c ẑ (4d) Te V
   
B23 = 2 + x8 a1 − y8 a2 + z8 a3
1
= 2 + x8 a x̂ − y8 b ŷ + z8 c ẑ
1
(4d) Te V
   
B24 = 2 − x8 a1 + y8 a2 + z8 a3
1
= 2 − x8 a x̂ + y8 b ŷ + z8 c ẑ
1
(4d) Te V

References:
- G. Tunell and K. J. Murata, The Atomic Arrangement and Chemical Composition of Krennerite, The American
Mineralogist 35, 959–984 (1950).
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972).

Geometry files:
- CIF: pp. 656
- POSCAR: pp. 657

100
Enargite (AsCu3S4, H25) Structure: AB3C4_oP16_31_a_ab_2ab

Prototype : AsCu3 S4
AFLOW prototype label : AB3C4_oP16_31_a_ab_2ab
Strukturbericht designation : H25
Pearson symbol : oP16
Space group number : 31
Space group symbol : Pmn21
AFLOW prototype command : aflow --proto=AB3C4_oP16_31_a_ab_2ab
--params=a, b/a, c/a, y1 , z1 , y2 , z2 , y3 , z3 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6

• This structure should not be confused with the lazarevićite form of AsCu3 S4 , which is related to an sp3 cubic structure.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = y1 a2 + z1 a3 = y1 b ŷ + z1 c ẑ (2a) As
   
B2 = 1
2 a 1 − y1 a2 + 1
2 + z 1 a3 = 1
2 a x̂ − y 1 b ŷ + 1
2 + z 1 c ẑ (2a) As
B3 = y2 a2 + z2 a3 = y2 b ŷ + z2 c ẑ (2a) Cu I
   
B4 = 2 a1 − y2 a2 + 2 + z2 a3
1 1
= 2 a x̂ − y2 b ŷ + 2 + z2 c ẑ
1 1
(2a) Cu I

101
 B5 = y3 a2 + z3 a3 = y3 b ŷ + z3 c ẑ (2a) SI
   
B6 = 1
2 a 1 − y3 a2 + 1
2 + z 3 a3 = 1
2 a x̂ − y 3 b ŷ + 1
2 + z 3 c ẑ (2a) SI
B7 = y4 a2 + z4 a3 = y4 b ŷ + z4 c ẑ (2a) S II
   
B8 = 1
2 a 1 − y4 a2 + 1
2 + z 4 a3 = 1
2 a x̂ − y 4 b ŷ + 1
2 + z 4 c ẑ (2a) S II
B9 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 b ŷ + z5 c ẑ (4b) Cu II
       
B10 = 2 − x5 a1 − y5 a2 + 2 + z5 a3
1 1
= 2 − x5 a x̂ − y5 b ŷ + 2 + z5 c ẑ
1 1
(4b) Cu II
       
B11 = 2 + x5 a1 − y5 a2 + 2 + z5 a3
1 1
= 2 + x5 a x̂ − y5 b ŷ + 2 + z5 c ẑ
1 1
(4b) Cu II
B12 = −x5 a1 + y5 a2 + z5 a3 = −x5 a x̂ + y5 b ŷ + z5 c ẑ (4b) Cu II
B13 = x6 a1 + y6 a2 + z6 a3 = x6 a x̂ + y6 b ŷ + z6 c ẑ (4b) S III
       
B14 = 2 − x6 a1 − y6 a2 + 2 + z6 a3
1 1
= 2 − x6 a x̂ − y6 b ŷ + 2 + z6 c ẑ
1 1
(4b) S III
       
B15 = 2 + x6 a1 − y6 a2 + 2 + z6 a3
1 1
= 2 + x6 a x̂ − y6 b ŷ + 2 + z6 c ẑ
1 1
(4b) S III
B16 = −x6 a1 + y6 a2 + z6 a3 = −x6 a x̂ + y6 b ŷ + z6 c ẑ (4b) S III

References:
- G. Adiwidjaja and J. Löhn, Strukturverfeinerung von Enargit, Cu3 AsS4 , Acta Crystallogr. Sect. B Struct. Sci. 26,
1878–1879 (1970), doi:10.1107/S0567740870005034.

Geometry files:
- CIF: pp. 657
- POSCAR: pp. 657

102
Modderite (CoAs) Structure: AB_oP8_33_a_a

Prototype : CoAs
AFLOW prototype label : AB_oP8_33_a_a
Strukturbericht designation : None
Pearson symbol : oP8
Space group number : 33
Space group symbol : Pna21
AFLOW prototype command : aflow --proto=AB_oP8_33_a_a
--params=a, b/a, c/a, x1 , y1 , z1 , x2 , y2 , z2

Other compounds with this structure:

• FeAs

• (Lyman, 1984) arbitrarily set z2 = 1/4, which is allowed for this space group. When z1 = z2 = 1/4, the space group
becomes Pnma and the structure is equivalent to MnP (B31). (Lyman, 1984) lists both space groups for both CoAs and
FeAs, and prefers the MnP structure for these compounds.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = x1 a x̂ + y1 b ŷ + z1 c ẑ (4a) As

103
    
B2 = −x1 a1 − y1 a2 + 12 + z1 a3 = −x1 a x̂ − y1 b ŷ + 21 + z1 c ẑ (4a) As
       
B3 = 1
2 + x1 a 1 + 1
2 − y 1 a2 + z1 a3 = 1
2 + x1 a x̂ + 1
2 − y1 b ŷ + z1 c ẑ (4a) As
       
B4 = 1
2 − x 1 a 1 + 1
2 + y1 a2 + = 1
2 − x 1 a x̂ + 1
+ y 1 b ŷ + (4a) As
  2
2 + z1 a3 2 + z1 c ẑ
1 1

B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 b ŷ + z2 c ẑ (4a) Co
   
B6 = −x2 a1 − y2 a2 + 21 + z2 a3 = −x2 a x̂ − y2 b ŷ + 21 + z2 c ẑ (4a) Co
       
B7 = 2 + x2 a1 + 2 − y2 a2 + z2 a3
1 1
= 2 + x2 a x̂ + 2 − y2 b ŷ + z2 c ẑ
1 1
(4a) Co
       
B8 = 2 − x2 a1 + 2 + y2 a2 +
1 1
= 2 − x2 a x̂ + 2 + y2 b ŷ +
1 1
(4a) Co
2 + z2 a3 2 + z2 c ẑ
1 1

References:
- P. S. Lyman and C. T. Prewitt, Room- and high-pressure crystal chemistry of CoAs and FeAs, Acta Crystallogr. Sect. B
Struct. Sci. 40, 14–20 (1984), doi:10.1107/S0108768184001695.

Geometry files:
- CIF: pp. 658
- POSCAR: pp. 658

104
AsK3S4 Structure: AB3C4_oP32_33_a_3a_4a

Prototype : AsK3 S4
AFLOW prototype label : AB3C4_oP32_33_a_3a_4a
Strukturbericht designation : None
Pearson symbol : oP32
Space group number : 33
Space group symbol : Pna21
AFLOW prototype command : aflow --proto=AB3C4_oP32_33_a_3a_4a
--params=a, b/a, c/a, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 ,
x7 , y7 , z7 , x8 , y8 , z8

• Note that the authors arbitrarily set z2 = 1/4, as is allowed by this space group.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = x1 a x̂ + y1 b ŷ + z1 c ẑ (4a) As

105
    
B2 = −x1 a1 − y1 a2 + 21 + z1 a3 = −x1 a x̂ − y1 b ŷ + 21 + z1 c ẑ (4a) As
       
B3 = 1
2 + x1 a 1 + 1
2 − y 1 a2 + z1 a3 = 1
2 + x 1 a x̂ + 1
2 − y 1 b ŷ + z1 c ẑ (4a) As
       
B4 = 1
2 − x 1 a 1 + 1
2 + y 1 a2 + = 1
2 − x 1 a x̂ + 1
+ y 1 b ŷ + (4a) As
  2
2 + z1 a3 2 + z1 c ẑ
1 1

B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 b ŷ + z2 c ẑ (4a) KI
   
B6 = −x2 a1 − y2 a2 + 21 + z2 a3 = −x2 a x̂ − y2 b ŷ + 21 + z2 c ẑ (4a) KI
       
B7 = 2 + x2 a1 + 2 − y2 a2 + z2 a3
1 1
= 2 + x2 a x̂ + 2 − y2 b ŷ + z2 c ẑ
1 1
(4a) KI
       
B8 = 2 − x2 a1 + 2 + y2 a2 +
1 1
= 2 − x2 a x̂ + 2 + y2 b ŷ +
1 1
(4a) KI
2 + z2 a3 2 + z2 c ẑ
1 1

B9 = x3 a1 + y3 a2 + z3 a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (4a) K II
   
B10 = −x3 a1 − y3 a2 + 21 + z3 a3 = −x3 a x̂ − y3 b ŷ + 21 + z3 c ẑ (4a) K II
       
B11 = 2 + x3 a1 + 2 − y3 a2 + z3 a3
1 1
= 2 + x3 a x̂ + 2 − y3 b ŷ + z3 c ẑ
1 1
(4a) K II
       
B12 = 2 − x3 a1 + 2 + y3 a2 +
1 1
= 2 − x3 a x̂ + 2 + y3 b ŷ +
1 1
(4a) K II
2 + z3 a3 2 + z3 c ẑ
1 1

B13 = x4 a1 + y4 a2 + z4 a3 = x4 a x̂ + y4 b ŷ + z4 c ẑ (4a) K III

   
B14 = −x4 a1 − y4 a2 + 21 + z4 a3 = −x4 a x̂ − y4 b ŷ + 21 + z4 c ẑ (4a) K III
       
B15 = 1
2 + x4 a 1 + 1
2 − y 4 a2 + z4 a3 = 1
2 + x 4 a x̂ + 1
2 − y 4 b ŷ + z4 c ẑ (4a) K III
       
B16 = 1
2 − x 4 a 1 + 1
2 + y 4 a2 + = 1
2 − x 4 a x̂ + 1
+ y 4 b ŷ + (4a) K III
  2
2 + z4 a3 2 + z4 c ẑ
1 1

B17 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 b ŷ + z5 c ẑ (4a) SI
   
B18 = −x5 a1 − y5 a2 + 21 + z5 a3 = −x5 a x̂ − y5 b ŷ + 21 + z5 c ẑ (4a) SI
       
B19 = 1
2 + x5 a 1 + 1
2 − y 5 a2 + z5 a3 = 1
2 + x 5 a x̂ + 1
2 − y 5 b ŷ + z5 c ẑ (4a) SI
       
B20 = 2 − x5 a1 + 2 + y5 a2 +
1 1
= 2 − x5 a x̂ + 2 + y5 b ŷ +
1 1
(4a) SI
2 + z5 a3 2 + z5 c ẑ
1 1

B21 = x6 a1 + y6 a2 + z6 a3 = x6 a x̂ + y6 b ŷ + z6 c ẑ (4a) S II
   
B22 = −x6 a1 − y6 a2 + 21 + z6 a3 = −x6 a x̂ − y6 b ŷ + 21 + z6 c ẑ (4a) S II
       
B23 = 2 + x6 a1 + 2 − y6 a2 + z6 a3
1 1
= 2 + x6 a x̂ + 2 − y6 b ŷ + z6 c ẑ
1 1
(4a) S II
       
B24 = 2 − x6 a1 + 2 + y6 a2 +
1 1
= 2 − x6 a x̂ + 2 + y6 b ŷ +
1 1
(4a) S II
2 + z6 a3 2 + z6 c ẑ
1 1

B25 = x7 a1 + y7 a2 + z7 a3 = x7 a x̂ + y7 b ŷ + z7 c ẑ (4a) S III

   
B26 = −x7 a1 − y7 a2 + 21 + z7 a3 = −x7 a x̂ − y7 b ŷ + 21 + z7 c ẑ (4a) S III
       
B27 = 2 + x7 a1 + 2 − y7 a2 + z7 a3
1 1
= 2 + x7 a x̂ + 2 − y7 b ŷ + z7 c ẑ
1 1
(4a) S III
       
B28 = 1
2 − x 7 a 1 + 1
2 + y 7 a2 + = 1
2 − x 7 a x̂ + 1
+ y 7 b ŷ + (4a) S III
  2
2 + z7 a3 2 + z7 c ẑ
1 1

B29 = x8 a1 + y8 a2 + z8 a3 = x8 a x̂ + y8 b ŷ + z8 c ẑ (4a) S IV
   
B30 = −x8 a1 − y8 a2 + 21 + z8 a3 = −x8 a x̂ − y8 b ŷ + 21 + z8 c ẑ (4a) S IV
       
B31 = 1
2 + x8 a 1 + 1
2 − y 8 a2 + z8 a3 = 1
2 + x 8 a x̂ + 1
2 − y 8 b ŷ + z8 c ẑ (4a) S IV

106
        
B32 = 1
2 − x8 a1 + 12 + y8 a2 + = 1
2 − x8 a x̂ + 21 + y8 b ŷ + (4a) S IV
   
1
2 + z 8 a3 1
2 + z 8 c ẑ

References:
- M. Palazzi, S. Jaulmes, and P. Laruelle, Structure cristalline de K3 AsS4 , Acta Crystallogr. Sect. B Struct. Sci. 30,
2378–2381 (1974), doi:10.1107/S0567740874007151.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1164.

Geometry files:
- CIF: pp. 658
- POSCAR: pp. 658

107
HgBr2 (C24) Structure: A2B_oC12_36_2a_a

Prototype : HgBr2
AFLOW prototype label : A2B_oC12_36_2a_a
Strukturbericht designation : C24
Pearson symbol : oC12
Space group number : 36
Space group symbol : Cmc21
AFLOW prototype command : aflow --proto=A2B_oC12_36_2a_a
--params=a, b/a, c/a, y1 , z1 , y2 , z2 , y3 , z3

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + z1 a3 = y1 b ŷ + z1 cẑ (4a) Br I
   
B2 = y1 a1 − y1 a2 + 21 + z1 a3 = −y1 b ŷ + 12 + z1 cẑ (4a) Br I
B3 = −y2 a1 + y2 a2 + z2 a3 = y2 b ŷ + z2 cẑ (4a) Br II
   
B4 = y2 a1 − y2 a2 + 21 + z2 a3 = −y2 b ŷ + 12 + z2 cẑ (4a) Br II
B5 = −y3 a1 + y3 a2 + z3 a3 = y3 b ŷ + z3 cẑ (4a) Hg
   
B6 = y3 a1 − y3 a2 + 21 + z3 a3 = −y3 b ŷ + 12 + z3 cẑ (4a) Hg

108
References:
- H. Braekken, Zur Kristallstruktur des Quecksilberbromids HgBr2 , Zeitschrift für Kristallographie - Crystalline Materials
81, 152–154 (1932), doi:10.1524/zkri.1932.81.1.152.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 659
- POSCAR: pp. 659

109
C2CeNi Structure: A2BC_oC8_38_e_a_b

Prototype : C2 CeNi
AFLOW prototype label : A2BC_oC8_38_e_a_b
Strukturbericht designation : None
Pearson symbol : oC8
Space group number : 38
Space group symbol : Amm2
AFLOW prototype command : aflow --proto=A2BC_oC8_38_e_a_b
--params=a, b/a, c/a, z1 , z2 , y3 , z3

Other compounds with this structure:

• C2 CoDy, C2 ErFe, C2 FeSm, C2 NiPa, C2 NiYb, C2 PrRh, many other C2 XY

Base-centered Orthorhombic primitive vectors:

a1 = a x̂
a2 = 1
2 b ŷ − 12 c ẑ
a3 = 1
2 b ŷ + 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −z1 a2 + z1 a3 = z1 c ẑ (2a) Ce
B2 = 1
2 a1 − z2 a2 + z2 a3 = 1
2 a x̂ + z2 c ẑ (2b) Ni
B3 = 1
2 a1 + (y3 − z3 ) a2 + (y3 + z3 ) a3 = 1
2 a x̂ + y3 b ŷ + z3 c ẑ (4e) C
B4 = 1
2 a1 − (y3 + z3 ) a2 + (z3 − y3 ) a3 = 1
2 a x̂ − y3 b ŷ + z3 c ẑ (4e) C

110
References:
- O. Y. Bodak and J. P. Marusin, The Crystal Structure of RNiC2 Compounds (R=Ce,La,Pr), Dopovidi Akademii Nauk
Ukrains’koj RSR Seriya A, Fiziko-Tekhnichni ta Matematichni Nauki 12, 1048–1050 (1979).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1858-1859.

Geometry files:
- CIF: pp. 659
- POSCAR: pp. 659

111
Au2V Structure: A2B_oC12_38_de_ab

Prototype : Au2 V
AFLOW prototype label : A2B_oC12_38_de_ab
Strukturbericht designation : None
Pearson symbol : oC12
Space group number : 38
Space group symbol : Amm2
AFLOW prototype command : aflow --proto=A2B_oC12_38_de_ab
--params=a, b/a, c/a, z1 , z2 , y3 , z3 , y4 , z4

Other compounds with this structure:

• Cu2 Ti, Pt2 Ta

• Note that the published atomic positions put the system in the Cmcm space group, despite the author’s statement that
the system is in the Amm2 space group. We forced this system into the Amm2 space group by slightly shifting the y4
coordinate. If y3 = y4 then the space group becomes Cmcm.

Base-centered Orthorhombic primitive vectors:

a1 = a x̂
a2 = 1
2 b ŷ − 12 c ẑ
a3 = 1
2 b ŷ + 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −z1 a2 + z1 a3 = z1 c ẑ (2a) VI
B2 = 1
2 a1 − z2 a2 + z2 a3 = 1
2 a x̂ + z2 c ẑ (2b) V II

112
 B3 = (y3 − z3 ) a2 + (y3 + z3 ) a3 = y3 b ŷ + z3 c ẑ (4d) Au I
B4 = − (y3 + z3 ) a2 + (z3 − y3 ) a3 = −y3 b ŷ + z3 c ẑ (4d) Au I
B5 = 1
2 a1 + (y4 − z4 ) a2 + (y4 + z4 ) a3 = 1
2 a x̂ + y4 b ŷ + z4 c ẑ (4e) Au II
B6 = 1
2 a1 − (y4 + z4 ) a2 + (z4 − y4 ) a3 = 1
2 a x̂ − y4 b ŷ + z4 c ẑ (4e) Au II

References:
- E. Stolz and K. Schubert, Strukturuntersuchungen in einigen zu T4 -B1 homologen und quasihomologen Systemen, Z.
Metallkd. 53, 433–444 (1962).

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 659
- POSCAR: pp. 660

113
PtSn4 Structure: AB4_oC20_41_a_2b

Prototype : PtSn4
AFLOW prototype label : AB4_oC20_41_a_2b
Strukturbericht designation : D1c
Pearson symbol : oC20
Space group number : 41
Space group symbol : Aba2
AFLOW prototype command : aflow --proto=AB4_oC20_41_a_2b
--params=a, b/a, c/a, z1 , x2 , y2 , z2 , x3 , y3 , z3

Other compounds with this structure:

• AuSn4 , IrSn4 , PdSn4

• The published atomic positions have x2 = y3 , x3 = y2 and z2 = −z3 . This puts the system into space group Ccca. To get
space group Aba2 we shifted the z3 position slightly.

Base-centered Orthorhombic primitive vectors:

a1 = a x̂
a2 = 1
2 b ŷ − 12 c ẑ
a3 = 1
2 b ŷ + 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −z1 a2 + z1 a3 = z1 c ẑ (4a) Pt
   
B2 = 1
2 a1 + 1
2 − z 1 a2 + 1
2 + z 1 a3 = 1
2 a x̂ + 21 b ŷ + z1 c ẑ (4a) Pt

114
 B3 = x2 a1 + (y2 − z2 ) a2 + (y2 + z2 ) a3 = x2 a x̂ + y2 b ŷ + z2 c ẑ (8b) Sn I
B4 = −x2 a1 − (y2 + z2 ) a2 + (z2 − y2 ) a3 = −x2 a x̂ − y2 b ŷ + z2 c ẑ (8b) Sn I
       
B5 = 1
2 + x2 a 1 + 1
2 − y 2 − z2 a2 + = 1
2 + x2 a x̂ + 21 − y2 b ŷ + z2 c ẑ (8b) Sn I
 
2 − y2 + z2 a3
1
       
B6 = 1
2 − x2 a 1 + 1
2 + y 2 − z2 a2 + = 1
2 − x2 a x̂ + 21 + y2 b ŷ + z2 c ẑ (8b) Sn I
 
2 + y2 + z2 a3
1

B7 = x3 a1 + (y3 − z3 ) a2 + (y3 + z3 ) a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (8b) Sn II

B8 = −x3 a1 − (y3 + z3 ) a2 + (z3 − y3 ) a3 = −x3 a x̂ − y3 b ŷ + z3 c ẑ (8b) Sn II
       
B9 = 2 + x3  a1 + 2 − y3 − z3 a2 +
1 1
= 1
2 + x3 a x̂ + 21 − y3 b ŷ + z3 c ẑ (8b) Sn II
2 − y3 + z3 a3
1
       
B10 = 2 − x3  a1 + 2 + y3 − z3 a2 +
1 1
= 1
2 − x3 a x̂ + 21 + y3 b ŷ + z3 c ẑ (8b) Sn II
2 + y3 + z3 a3
1

References:
- K. Schubert and U. Rösler, Die Kristallstruktur von PtSn4 , Z. Metallkd. 41, 298–300 (1950).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 5001.

Geometry files:
- CIF: pp. 660
- POSCAR: pp. 660

115
PdSn2 (Ce) Structure: AB2_oC24_41_2a_2b

Prototype : PdSn2
AFLOW prototype label : AB2_oC24_41_2a_2b
Strukturbericht designation : Ce
Pearson symbol : oC24
Space group number : 41
Space group symbol : Aba2
AFLOW prototype command : aflow --proto=AB2_oC24_41_2a_2b
--params=a, b/a, c/a, z1 , z2 , x3 , y3 , z3 , x4 , y4 , z4

Other compounds with this structure:

• CoGe2 , GaGe3 Ni2 , RhSn2

Base-centered Orthorhombic primitive vectors:

a1 = a x̂
a2 = 1
2 b ŷ − 12 c ẑ
a3 = 1
2 b ŷ + 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −z1 a2 + z1 a3 = z1 c ẑ (4a) Pd I
   
B2 = 2 a1 + 2 − z1 a2 + 2 + z1 a3
1 1 1
= 1
2 a x̂ + 21 b ŷ + z1 c ẑ (4a) Pd I
B3 = −z2 a2 + z2 a3 = z2 c ẑ (4a) Pd II
   
B4 = 2 a1 + 2 − z2 a2 + 2 + z2 a3
1 1 1
= 1
2 a x̂ + 21 b ŷ + z2 c ẑ (4a) Pd II
B5 = x3 a1 + (y3 − z3 ) a2 + (y3 + z3 ) a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (8b) Sn I

116
 B6 = −x3 a1 − (y3 + z3 ) a2 + (z3 − y3 ) a3 = −x3 a x̂ − y3 b ŷ + z3 c ẑ (8b) Sn I
       
B7 = 1
2 + x3 a 1 + 1
2 − y 3 − z3 a2 + = 1
2 + x3 a x̂ + 21 − y3 b ŷ + z3 c ẑ (8b) Sn I
 
2 − y3 + z3 a3
1
       
B8 = 1
2 − x3 a 1 + 1
2 + y 3 − z3 a2 + = 1
2 − x3 a x̂ + 21 + y3 b ŷ + z3 c ẑ (8b) Sn I
 
2 + y3 + z3 a3
1

B9 = x4 a1 + (y4 − z4 ) a2 + (y4 + z4 ) a3 = x4 a x̂ + y4 b ŷ + z4 c ẑ (8b) Sn II

B10 = −x4 a1 − (y4 + z4 ) a2 + (z4 − y4 ) a3 = −x4 a x̂ − y4 b ŷ + z4 c ẑ (8b) Sn II
       
B11 = 2 + x4  a1 + 2 − y4 − z4 a2 +
1 1
= 1
2 + x4 a x̂ + 21 − y4 b ŷ + z4 c ẑ (8b) Sn II
2 − y4 + z4 a3
1
       
B12 = 2 − x4  a1 + 2 + y4 − z4 a2 +
1 1
= 1
2 − x4 a x̂ + 21 + y4 b ŷ + z4 c ẑ (8b) Sn II
2 + y4 + z4 a3
1

References:
- K. Schubert and H. Pfisterer, Zur Kristallchemie der B-Metall-reichsten Phasen in Legierungen von Übergangsmetallen
der Eisen- und Platintriaden mit Elementen der vierten Nebengruppe, Z. Metallkd. 41, 433–441 (1950).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4929-4930.

Geometry files:
- CIF: pp. 660
- POSCAR: pp. 661

117
GeS2 (C44) Structure: AB2_oF72_43_ab_3b

Prototype : GeS2
AFLOW prototype label : AB2_oF72_43_ab_3b
Strukturbericht designation : C44
Pearson symbol : oF72
Space group number : 43
Space group symbol : Fdd2
AFLOW prototype command : aflow --proto=AB2_oF72_43_ab_3b
--params=a, b/a, c/a, z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5

Face-centered Orthorhombic primitive vectors:

a1 = 1
2 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a1 + z1 a2 − z1 a3 = z1 c ẑ (8a) Ge I
     
B2 = 1
4 + z1 a1 + 41 + z1 a2 + = 1
4 a x̂ + 1
4 b ŷ + 1
4 + z 1 c ẑ (8a) Ge I
 
1
4 − z1 a3
B3 = (−x2 + y2 + z2 ) a1 + = x2 a x̂ + y2 b ŷ + z2 c ẑ (16b) Ge II
(x2 − y2 + z2 ) a2 +
(x2 + y2 − z2 ) a3
B4 = (x2 − y2 + z2 ) a1 + = −x2 a x̂ − y2 b ŷ + z2 c ẑ (16b) Ge II
(−x2 + y2 + z2 ) a2 −
(x2 + y2 + z2 ) a3

118
      
B5 = 1
− x2 − y2 + z2 a1 + = 1
+ x2 a x̂ + 41 − y2 b ŷ + (16b) Ge II
4  4  
1
+ x2 + y2 + z2 a2 + 1
+ z 2 c ẑ
4  4

4 + x2 − y2 − z2 a3
1
     
B6 = 1
+ x + y + z a + = 1
− x2 a x̂ + 41 + y2 b ŷ + (16b) Ge II
4 2 2 2
 1 4  
1
− x2 − y2 + z2 a2 + 4 + z2 c ẑ
1
4 
4 − x2 + y2 − z2 a3
1

B7 = (−x3 + y3 + z3 ) a1 + = x3 a x̂ + y3 b ŷ + z3 c ẑ (16b) SI
(x3 − y3 + z3 ) a2 +
(x3 + y3 − z3 ) a3
B8 = (x3 − y3 + z3 ) a1 + = −x3 a x̂ − y3 b ŷ + z3 c ẑ (16b) SI
(−x3 + y3 + z3 ) a2 −
(x3 + y3 + z3 ) a3
     
B9 = 1
− x − y + z a + = 1
+ x3 a x̂ + 41 − y3 b ŷ + (16b) SI
4 3 3 3
 1 4  
1
+ x3 + y3 + z3 a2 + 4 + z3 c ẑ
1
4 
4 + x3 − y3 − z3 a3
1
     
B10 = 1
4 + x3 + y3 + z3 a1 + = 1
4 − x3 a x̂ + 41 + y3 b ŷ + (16b) SI
   
1
4 − x3 − y3 + z3 a2 + 4 + z3 c ẑ
1
 
1
4 − x 3 + y 3 − z 3 a3
B11 = (−x4 + y4 + z4 ) a1 + = x4 a x̂ + y4 b ŷ + z4 c ẑ (16b) S II
(x4 − y4 + z4 ) a2 +
(x4 + y4 − z4 ) a3
B12 = (x4 − y4 + z4 ) a1 + = −x4 a x̂ − y4 b ŷ + z4 c ẑ (16b) S II
(−x4 + y4 + z4 ) a2 −
(x4 + y4 + z4 ) a3
     
B13 = 1
4 − x4 − y4 + z4 a1 + = 1
4 + x4 a x̂ + 41 − y4 b ŷ + (16b) S II
   
1
4 + x4 + y4 + z4 a2 + 4 + z4 c ẑ
1
 
1
4 + x 4 − y 4 − z 4 a3
     
B14 = 1
+ x4 + y4 + z4 a1 + = 1
− x4 a x̂ + 41 + y4 b ŷ + (16b) S II
4  4  
1
− x − y + z a + 1
+ z c ẑ
4 4 4 4
 2 4 4

4 − x4 + y4 − z4 a3
1

B15 = (−x5 + y5 + z5 ) a1 + = x5 a x̂ + y5 b ŷ + z5 c ẑ (16b) S III

(x5 − y5 + z5 ) a2 +
(x5 + y5 − z5 ) a3
B16 = (x5 − y5 + z5 ) a1 + = −x5 a x̂ − y5 b ŷ + z5 c ẑ (16b) S III
(−x5 + y5 + z5 ) a2 −
(x5 + y5 + z5 ) a3
     
B17 = 1
− x − y + z a + = 1
+ x5 a x̂ + 41 − y5 b ŷ + (16b) S III
4 5 5 5
 1 4  
1
+ x5 + y5 + z5 a2 + 1
+ z 5 c ẑ
4  4

4 + x5 − y5 − z5 a3
1
     
B18 = 1
+ x + y + z a + = 1
− x5 a x̂ + 41 + y5 b ŷ + (16b) S III
4 5 5 5
 1 4  
1
− x5 − y5 + z5 a2 + 4 + z5 c ẑ
1
4 
4 − x5 + y5 − z5 a3
1

References:
- W. H. Zachariasen, The Crystal Structure of Germanium Disulphide, J. Chem. Phys. 4, 618–619 (1936),

119
doi:10.1063/1.1749915.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 661
- POSCAR: pp. 661

120
High-pressure GaAs Structure: AB_oI4_44_a_b

Prototype : GaAs
AFLOW prototype label : AB_oI4_44_a_b
Strukturbericht designation : None
Pearson symbol : oI4
Space group number : 44
Space group symbol : Imm2
AFLOW prototype command : aflow --proto=AB_oI4_44_a_b
--params=a, b/a, c/a, z1 , z2

• This is a high-pressure phase of GaAs, stable above 24 GPa. The experimental data used here was taken at a pressure
of 28.1 GPa. Without loss of generality we can take z1 = 0. When a = b and z2 = z1 + 1/4 this structure becomes the
β-Sn (A5) structure.

Body-centered Orthorhombic primitive vectors:

a1 = − 21 a x̂ + 12 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 b ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a1 + z1 a2 = z1 c ẑ (2a) As
 
B2 = 1
2 + z2 a1 + z2 a2 + 12 a3 = 1
2 b ŷ + z2 c ẑ (2b) Ga

References:

121
- S. T. Weir, Y. K. Vohra, C. A. Vanderborgh, and A. L. Ruoff, Structural phase transitions in GaAs to 108 GPa, Phys. Rev.
B 39, 1280–1285 (1989), doi:10.1103/PhysRevB.39.1280.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1135.

Geometry files:
- CIF: pp. 661
- POSCAR: pp. 662

122
1212C [YBa2Cu3O7−x] High-Tc Structure:
A2B3C7D_oP13_47_t_aq_eqrs_h

Prototype : YBa2 Cu3 O7−x

AFLOW prototype label : A2B3C7D_oP13_47_t_aq_eqrs_h
Strukturbericht designation : None
Pearson symbol : oP13
Space group number : 47
Space group symbol : Pmmm
AFLOW prototype command : aflow --proto=A2B3C7D_oP13_47_t_aq_eqrs_h
--params=a, b/a, c/a, z4 , z5 , z6 , z7 , z8

Other compounds with this structure:

• GaSr2 (Y,Ca)Cu2 O7

• The designation 1212C is from (Shaked, 1994). We will assume that the oxygen concentration is exactly 7. In experi-
ment the O (2s) site is 92% occupied.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cu I
B2 = 1
2 a2 = 1
2 b ŷ (1e) OI
B3 = 1
2 a1 + 21 a2 + 12 a3 = 1
2 a x̂ + 21 b ŷ + 21 c ẑ (1h) Y
B4 = z4 a3 = z4 c ẑ (2q) Cu II

123
 B5 = −z4 a3 = −z4 c ẑ (2q) Cu II
B6 = z5 a3 = z5 c ẑ (2q) O II
B7 = −z5 a3 = −z5 c ẑ (2q) O II
B8 = 1
2 a2 + z6 a3 = 1
2 b ŷ + z6 c ẑ (2r) O III
B9 = 1
2 a2 − z6 a3 = 1
2 b ŷ − z6 c ẑ (2r) O III
B10 = 1
2 a1 + z7 a3 = 1
2 a x̂ + z7 c ẑ (2s) O IV
B11 = 1
2 a1 − z7 a3 = 1
2 a x̂ − z7 c ẑ (2s) O IV
B12 = 1
2 a1 + 12 a2 + z8 a3 = 1
2 a x̂ + 21 b ŷ + z8 c ẑ (2t) Ba
B13 = 1
2 a1 + 12 a2 − z8 a3 = 1
2 a x̂ + 21 b ŷ − z8 c ẑ (2t) Ba

References:
- W. I. F. David, W. T. A. Harrison, J. M. F. Gunn, O. Moze, A. K. Soper, P. Day, J. D. Jorgensen, D. G. Hinks, M. A. Beno,
L. Soderholm, D. W. Capone II, I. K. Schuller, C. U. Segre, K. Zhang, and J. D. Grace, Structure and crystal chemistry of
the high-Tc superconductor YBa2 Cu3 O7−x , Nature 327, 310–312 (1987), doi:10.1038/327310a0.
- H. Shaked, P. M. Keane, J. C. Rodrigues, F. F. Owen, R. L. Hitterman, and J. D. Jorgensen, Crystal Structures of the
High-Tc Superconducting Copper-Oxides (Elsevier Science B. V., Amsterdam, 1994).

Geometry files:
- CIF: pp. 662
- POSCAR: pp. 662

124
β0-AuCd (B19) Structure: AB_oP4_51_e_f

Prototype : β0 -AuCd
AFLOW prototype label : AB_oP4_51_e_f
Strukturbericht designation : B19
Pearson symbol : oP4
Space group number : 51
Space group symbol : Pmma
AFLOW prototype command : aflow --proto=AB_oP4_51_e_f
--params=a, b/a, c/a, z1 , z2

• When a = b = c, z1 = 1/4, and z2 = 3/4 the atoms are on the sites of a face-centered cubic lattice. When a = c,
z1 = 1/4, and z2 = 3/4 the system reduces to the L10 (AuCu) structure. When a/b = (8/3)2/3 , c/b = 31/2 , z1 = 1/3,
and z2 = 5/6, the atoms are on the sites of the hcp structure. Finally, when z2 = 1/2 + z1 the atoms are at the positions
of the α-U structure.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + z1 a3 = 1
4 a x̂ + z1 c ẑ (2e) Au
B2 = 3
4 a1 − z1 a3 = 3
4 a x̂ − z1 c ẑ (2e) Au
B3 = 1
4 a1 + 12 a2 + z2 a3 = 1
4 a x̂ + 21 b ŷ + z2 c ẑ (2 f ) Cd
B4 = 3
4 a1 + 12 a2 − z2 a3 = 3
4 a x̂ + 21 b ŷ − z2 c ẑ (2 f ) Cd

125
References:
- L.-C. Chang, Atomic displacements and crystallographic mechanisms in diffusionless transformation of gold-cadium
single crystals containing 47.5 atomic percent cadmium, Acta Cryst. 4, 320–324 (1951),
doi:10.1107/S0365110X51001057.

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 313-314.

Geometry files:
- CIF: pp. 662
- POSCAR: pp. 663

126
Sb2O3 (D511) Structure: A3B2_oP20_56_ce_e

Prototype : Sb2 O3
AFLOW prototype label : A3B2_oP20_56_ce_e
Strukturbericht designation : D511
Pearson symbol : oP20
Space group number : 56
Space group symbol : Pccn
AFLOW prototype command : aflow --proto=A3B2_oP20_56_ce_e
--params=a, b/a, c/a, z1 , x2 , y2 , z2 , x3 , y3 , z3

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 + z1 a3 = 1
4 a x̂ + 41 b ŷ + z1 c ẑ (4c) OI
   
B2 = 3
4 a1 + 3
4 a 2 + 1
2 − z 1 a3 = 3
4 a x̂ + 3
4 b ŷ + 1
2 − z 1 c ẑ (4c) OI
B3 = 3
4 a1 + 34 a2 − z1 a3 = 3
4 a x̂ + 43 b ŷ − z1 c ẑ (4c) OI
   
B4 = 4 a1 + 4 a2 + 2 + z1 a3
1 1 1
= 4 a x̂ + 4 b ŷ + 2 + z1 c ẑ
1 1 1
(4c) OI
B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 b ŷ + z2 c ẑ (8e) O II
       
B6 = 2 − x2 a1 + 2 − y2 a2 + z2 a3
1 1
= 2 − x2 a x̂ + 2 − y2 b ŷ + z2 c ẑ
1 1
(8e) O II
       
B7 = −x2 a1 + 21 + y2 a2 + 21 − z2 a3 = −x2 a x̂ + 12 + y2 b ŷ + 21 − z2 c ẑ (8e) O II
       
B8 = 2 + x2 a1 − y2 a2 + 2 − z2 a3
1 1
= 2 + x2 a x̂ − y2 b ŷ + 2 − z2 c ẑ
1 1
(8e) O II
B9 = −x2 a1 − y2 a2 − z2 a3 = −x2 a x̂ − y2 b ŷ − z2 c ẑ (8e) O II

127
        
B10 = + x2 a1 + 12 + y2 a2 − z2 a3
1
2 = + x2 a x̂ + 12 + y2 b ŷ − z2 c ẑ
1
2 (8e) O II
       
B11 = x2 a1 + 21 − y2 a2 + 12 + z2 a3 = x2 a x̂ + 21 − y2 b ŷ + 21 + z2 c ẑ (8e) O II
       
B12 = 1
2 − x 2 a1 + y 2 a 2 + 1
2 + z2 a3 = 1
2 − x 2 a x̂ + y 2 b ŷ + 1
2 + z 2 c ẑ (8e) O II
B13 = x3 a1 + y3 a2 + z3 a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (8e) Sb
       
B14 = 1
2 − x 3 a1 + 1
2 − y 3 a2 + z3 a3 = 1
2 − x 3 a x̂ + 1
2 − y 3 b ŷ + z3 c ẑ (8e) Sb
       
B15 = −x3 a1 + 21 + y3 a2 + 21 − z3 a3 = −x3 a x̂ + 12 + y3 b ŷ + 21 − z3 c ẑ (8e) Sb
       
B16 = 2 + x3 a1 − y3 a2 + 2 − z3 a3
1 1
= 2 + x3 a x̂ − y3 b ŷ + 2 − z3 c ẑ
1 1
(8e) Sb
B17 = −x3 a1 − y3 a2 − z3 a3 = −x3 a x̂ − y3 b ŷ − z3 c ẑ (8e) Sb
       
B18 = 2 + x3 a1 + 2 + y3 a2 − z3 a3
1 1
= 2 + x3 a x̂ + 2 + y3 b ŷ − z3 c ẑ
1 1
(8e) Sb
       
B19 = x3 a1 + 21 − y3 a2 + 12 + z3 a3 = x3 a x̂ + 21 − y3 b ŷ + 21 + z3 c ẑ (8e) Sb
       
B20 = 2 − x3 a1 + y3 a2 + 2 + z3 a3
1 1
= 2 − x3 a x̂ + y3 b ŷ + 2 + z3 c ẑ
1 1
(8e) Sb

References:
- C. Svensson, The crystal structure of orthorhombic antimony trioxide, Sb2 O3 , Acta Crystallogr. Sect. B Struct. Sci. 30,
458–461 (1974), doi:10.1107/S0567740874002986.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 663
- POSCAR: pp. 663

128
KCNS (F59) Structure: ABCD_oP16_57_d_c_d_d

Prototype : KCNS
AFLOW prototype label : ABCD_oP16_57_d_c_d_d
Strukturbericht designation : F59
Pearson symbol : oP16
Space group number : 57
Space group symbol : Pbcm
AFLOW prototype command : aflow --proto=ABCD_oP16_57_d_c_d_d
--params=a, b/a, c/a, x1 , x2 , y2 , x3 , y3 , x4 , y4

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 = x1 a x̂ + 41 b ŷ (4c) K
B2 = −x1 a1 + 43 a2 + 12 a3 = −x1 a x̂ + 43 b ŷ + 21 c ẑ (4c) K
B3 = −x1 a1 + 34 a2 = −x1 a x̂ + 43 b ŷ (4c) K
B4 = x1 a1 + 14 a2 + 12 a3 = x1 a x̂ + 41 b ŷ + 21 c ẑ (4c) K
B5 = x2 a1 + y2 a2 + 14 a3 = x2 a x̂ + y2 b ŷ + 41 c ẑ (4d) C
B6 = −x2 a1 − y2 a2 + 34 a3 = −x2 a x̂ − y2 b ŷ + 43 c ẑ (4d) C

129
    
B7 = −x2 a1 + 12 + y2 a2 + 14 a3 = −x2 a x̂ + 21 + y2 b ŷ + 14 c ẑ (4d) C
   
B8 = x2 a1 + 21 − y2 a2 + 34 a3 = x2 a x̂ + 21 − y2 b ŷ + 43 c ẑ (4d) C
B9 = x3 a1 + y3 a2 + 41 a3 = x3 a x̂ + y3 b ŷ + 41 c ẑ (4d) N
B10 = −x3 a1 − y3 a2 + 34 a3 = −x3 a x̂ − y3 b ŷ + 43 c ẑ (4d) N
   
B11 = −x3 a1 + 21 + y3 a2 + 14 a3 = −x3 a x̂ + 21 + y3 b ŷ + 14 c ẑ (4d) N
   
B12 = x3 a1 + 21 − y3 a2 + 34 a3 = x3 a x̂ + 21 − y3 b ŷ + 43 c ẑ (4d) N
B13 = x4 a1 + y4 a2 + 14 a3 = x4 a x̂ + y4 b ŷ + 41 c ẑ (4d) S
B14 = −x4 a1 − y4 a2 + 34 a3 = −x4 a x̂ − y4 b ŷ + 43 c ẑ (4d) S
   
B15 = −x4 a1 + 21 + y4 a2 + 14 a3 = −x4 a x̂ + 21 + y4 b ŷ + 14 c ẑ (4d) S
   
B16 = x4 a1 + 21 − y4 a2 + 34 a3 = x4 a x̂ + 21 − y4 b ŷ + 43 c ẑ (4d) S

References:
- D. J. Cookson, M. M. Elcombe, and T. R. Finlayson, Phonon dispersion relations for potassium thiocyanate at and above
room temperature, J. Phys.: Condens. Matter 4, 7851–7864 (1992), doi:10.1088/0953-8984/4/39/001.

Found in:
- E. Nakamura, Y. Shiozaki, E. Nakamura, and T. Mitsui, SpringerMaterials (Springer-Verlag GmbH, Heidelberg, 2005).

Geometry files:
- CIF: pp. 663
- POSCAR: pp. 664

130
TlF-II Structure: AB_oP8_57_d_d

Prototype : TlF
AFLOW prototype label : AB_oP8_57_d_d
Strukturbericht designation : None
Pearson symbol : oP8
Space group number : 57
Space group symbol : Pbcm
AFLOW prototype command : aflow --proto=AB_oP8_57_d_d
--params=a, b/a, c/a, x1 , y1 , x2 , y2

• This is the true low-temperature ground state of TlF. Like the B24 structure, it is a distortion of the rock salt (B1)
structure.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + 41 a3 = x1 a x̂ + y1 b ŷ + 14 c ẑ (4d) F
B2 = −x1 a1 − y1 a2 + 43 a3 = −x1 a x̂ − y1 b ŷ + 43 c ẑ (4d) F
   
B3 = −x1 a1 + 21 + y1 a2 + 14 a3 = −x1 a x̂ + 21 + y1 b ŷ + 41 c ẑ (4d) F
   
B4 = x1 a1 + 21 − y1 a2 + 34 a3 = x1 a x̂ + 21 − y1 b ŷ + 43 c ẑ (4d) F

131
 B5 = x2 a1 + y2 a2 + 14 a3 = x2 a x̂ + y2 b ŷ + 14 c ẑ (4d) Tl
B6 = −x2 a1 − y2 a2 + 43 a3 = −x2 a x̂ − y2 b ŷ + 43 c ẑ (4d) Tl
   
B7 = −x2 a1 + 21 + y2 a2 + 14 a3 = −x2 a x̂ + 21 + y2 b ŷ + 41 c ẑ (4d) Tl
   
B8 = x2 a1 + 21 − y2 a2 + 34 a3 = x2 a x̂ + 21 − y2 b ŷ + 43 c ẑ (4d) Tl

References:
- P. Berastegui and S. Hull, The Crystal Structures of Thallium(I) Fluoride, J. Solid State Chem. 150, 266–275 (2000),
doi:10.1006/jssc.1999.8587.

Geometry files:
- CIF: pp. 664
- POSCAR: pp. 664

132
Hydrophilite (CaCl2, C35) Structure: AB2_oP6_58_a_g

Prototype : CaCl2
AFLOW prototype label : AB2_oP6_58_a_g
Strukturbericht designation : C35
Pearson symbol : oP6
Space group number : 58
Space group symbol : Pnnm
AFLOW prototype command : aflow --proto=AB2_oP6_58_a_g
--params=a, b/a, c/a, x2 , y2

• Note that hydrophilite (pp. 133), η-Fe2 C (pp. 135), and marcasite (pp. 137) have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets of parameters (--params) specified in their
corresponding CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ca
B2 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 12 b ŷ + 21 c ẑ (2a) Ca
B3 = x2 a1 + y2 a2 = x2 a x̂ + y2 b ŷ (4g) Cl

133
 B4 = −x2 a1 − y2 a2 = −x2 a x̂ − y2 b ŷ (4g) Cl
       
B5 = 1
2 − x 2 a1 + 1
2 + y 2 a2 + 12 a3 = 1
2 − x 2 a x̂ + 1
2 + y 2 b ŷ + 21 c ẑ (4g) Cl
       
B6 = 2 + x2 a1 + 2 − y2 a2 + 2 a3
1 1 1
= 2 + x2 a x̂ + 2 − y2 b ŷ + 2 c ẑ
1 1 1
(4g) Cl

References:
- A. K. van Bever and W. Nieuwenkamp, Die Kristallstruktur von Calciumchlorid, CaCl2 , Zeitschrift für Kristallographie -
Crystalline Materials 90, 374–376 (1935), doi:10.1524/zkri.1935.90.1.374.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 664
- POSCAR: pp. 665

134
η-Fe2C Structure: AB2_oP6_58_a_g

Prototype : η-Fe2 C
AFLOW prototype label : AB2_oP6_58_a_g
Strukturbericht designation : None
Pearson symbol : oP6
Space group number : 58
Space group symbol : Pnnm
AFLOW prototype command : aflow --proto=AB2_oP6_58_a_g
--params=a, b/a, c/a, x2 , y2

• Classified as bcc-related by Hellner and Schwarz (Westbrook, 1995), Vol. I, Chap. 13. Note that hydrophilite (pp.
133), η-Fe2 C (pp. 135), and marcasite (pp. 137) have the same AFLOW prototype label. They are generated by the
same symmetry operations with different sets of parameters (--params) specified in their corresponding CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) C
B2 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 12 b ŷ + 21 c ẑ (2a) C
B3 = x2 a1 + y2 a2 = x2 a x̂ + y2 b ŷ (4g) Fe
B4 = −x2 a1 − y2 a2 = −x2 a x̂ − y2 b ŷ (4g) Fe
       
B5 = 1
2 − x 2 a1 + 1
2 + y 2 a2 + 12 a3 = 1
2 − x 2 a x̂ + 1
2 + y 2 b ŷ + 21 c ẑ (4g) Fe
       
B6 = 2 + x2 a1 + 2 − y2 a2 + 2 a3
1 1 1
= 2 + x2 a x̂ + 2 − y2 b ŷ + 2 c ẑ
1 1 1
(4g) Fe
135
References:
- Y. Hirotsu and S. Nagakura, Crystal structure and morphology of the carbide precipitated from martensitic high carbon
steel during the first stage of tempering, Acta Metallurgica 20, 645–655 (1972), doi:10.1016/0001-6160(72)90020-X.
- J. H. Westbrook and R. L. Fleischer, Intermetallic Compounds: Principles and Practice (John Wiley & Sons, Chichester,
New York, Brisbane, Toronto, Singapore, 1995).

Geometry files:
- CIF: pp. 665
- POSCAR: pp. 665

136
Marcasite (FeS2, C18) Structure: AB2_oP6_58_a_g

Prototype : FeS2
AFLOW prototype label : AB2_oP6_58_a_g
Strukturbericht designation : C18
Pearson symbol : oP6
Space group number : 58
Space group symbol : Pnnm
AFLOW prototype command : aflow --proto=AB2_oP6_58_a_g
--params=a, b/a, c/a, x2 , y2

Other compounds with this structure:

• As2 Co, CrSb2 , NiSb2 , CuS2 , FeP2 , RuTe2 , many more

• Note that hydrophilite (pp. 133), η-Fe2 C (pp. 135), and marcasite (pp. 137) have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets of parameters (--params) specified in their
corresponding CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Fe
B2 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 12 b ŷ + 21 c ẑ (2a) Fe

137
 B3 = x2 a1 + y2 a2 = x2 a x̂ + y2 b ŷ (4g) S
B4 = −x2 a1 − y2 a2 = −x2 a x̂ − y2 b ŷ (4g) S
       
B5 = 1
2 − x 2 a1 + 1
2 + y 2 a2 + 12 a3 = 1
2 − x 2 a x̂ + 1
2 + y 2 b ŷ + 21 c ẑ (4g) S
       
B6 = 2 + x2 a1 + 2 − y2 a2 + 2 a3
1 1 1
= 2 + x2 a x̂ + 2 − y2 b ŷ + 2 c ẑ
1 1 1
(4g) S

References:
- M. Rieder, J. C. Crelling, O. Šustai, M. Drábek, Z. Weiss, and M. Klementová, Arsenic in iron disulfides in a brown coal
from the North Bohemian Basin, Czech Republic, Int. J. Coal Geol. 71, 115–121 (2007), doi:10.1016/j.coal.2006.07.003.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 665
- POSCAR: pp. 665

138
Vulcanite (CuTe) Structure: AB_oP4_59_a_b

Prototype : CuTe
AFLOW prototype label : AB_oP4_59_a_b
Strukturbericht designation : None
Pearson symbol : oP4
Space group number : 59
Space group symbol : Pmmn
AFLOW prototype command : aflow --proto=AB_oP4_59_a_b
--params=a, b/a, c/a, z1 , z2

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 + z1 a3 = 1
4 a x̂ + 41 b ŷ + z1 c ẑ (2a) Cu
B2 = 3
4 a1 + 34 a2 − z1 a3 = 3
4 a x̂ + 43 b ŷ − z1 c ẑ (2a) Cu
B3 = 1
4 a1 + 34 a2 + z2 a3 = 1
4 a x̂ + 43 b ŷ + z2 c ẑ (2b) Te
B4 = 3
4 a1 + 14 a2 − z2 a3 = 3
4 a x̂ + 41 b ŷ − z2 c ẑ (2b) Te

References:
- E. N. Cameron and I. M. Threadgold, Vulcanite, a new copper telluride from Colorado, with notes on certain associated
minerals, Am. Mineral. 46, 258–268 (1961).

Found in:

139
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 665
- POSCAR: pp. 666

140
CNCl Structure: ABC_oP6_59_a_a_a

Prototype : CNCl
AFLOW prototype label : ABC_oP6_59_a_a_a
Strukturbericht designation : None
Pearson symbol : oP6
Space group number : 59
Space group symbol : Pmmn
AFLOW prototype command : aflow --proto=ABC_oP6_59_a_a_a
--params=a, b/a, c/a, z1 , z2 , z3

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 + z1 a3 = 1
4 a x̂ + 41 b ŷ + z1 c ẑ (2a) C
B2 = 3
4 a1 + 34 a2 − z1 a3 = 3
4 a x̂ + 43 b ŷ − z1 c ẑ (2a) C
B3 = 1
4 a1 + 14 a2 + z2 a3 = 1
4 a x̂ + 41 b ŷ + z2 c ẑ (2a) Cl
B4 = 3
4 a1 + 34 a2 − z2 a3 = 3
4 a x̂ + 43 b ŷ − z2 c ẑ (2a) Cl
B5 = 1
4 a1 + 14 a2 + z3 a3 = 1
4 a x̂ + 41 b ŷ + z3 c ẑ (2a) N
B6 = 3
4 a1 + 34 a2 − z3 a3 = 3
4 a x̂ + 43 b ŷ − z3 c ẑ (2a) N

141
References:
- R. B. Heiart and G. B. Carpenter, The crystal structure of cyanogen chloride, Acta Cryst. 9, 889–895 (1956),
doi:10.1107/S0365110X56002527.

Found in:
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn, pp. 173-174.

Geometry files:
- CIF: pp. 666
- POSCAR: pp. 666

142
β-TiCu3 (D0a) Structure: A3B_oP8_59_bf_a

Prototype : β-TiCu3
AFLOW prototype label : A3B_oP8_59_bf_a
Strukturbericht designation : D0a
Pearson symbol : oP8
Space group number : 59
Space group symbol : Pmmn
AFLOW prototype command : aflow --proto=A3B_oP8_59_bf_a
--params=a, b/a, c/a, z1 , z2 , x3 , z3

• We have been so far unable to obtain the original reference (Karlsson, 1951), and Pearson does not give the exact atomic
coordinates. Wyckoff positions have been deduced from the structure of Cu3 Sb, which Villars (1991) lists as having
the TiCu3 structure. Atomic positions are set to give the approximate nearest-neighbor distances listed in Pearson.
(Giessen, 1971) says that (Karlsson, 1951) structure of β-TiCu3 is mistaken. They do find a metastable β-TiCu3 phase
which has the same space group and Wyckoff positions, but substantially different lattice constants than the original
determination for β-TiCu3 .

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 + z1 a3 = 1
4 a x̂ + 14 b ŷ + z1 c ẑ (2a) Ti
B2 = 3
4 a1 + 34 a2 − z1 a3 = 3
4 a x̂ + 34 b ŷ − z1 c ẑ (2a) Ti

143
 B3 = 1
4 a1 + 34 a2 + z2 a3 = 1
4 a x̂ + 34 b ŷ + z2 c ẑ (2b) Cu I
B4 = 3
4 a1 + 14 a2 − z2 a3 = 3
4 a x̂ + 14 b ŷ − z2 c ẑ (2b) Cu I
B5 = x3 a1 + 41 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4 f ) Cu II
   
B6 = 1
2 − x3 a1 + 14 a2 + z3 a3 = 1
2 − x3 a x̂ + 41 b ŷ + z3 c ẑ (4 f ) Cu II
B7 = −x3 a1 + 43 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4 f ) Cu II
   
B8 = 2 + x3 a1 + 4 a2 − z3 a3
1 3
= 2 + x3 a x̂ + 4 b ŷ − z3 c ẑ
1 3
(4 f ) Cu II

References:
- B. C. Giessen and D. Szymanski, A metastable phase TiCu3 (m), J. Appl. Crystallogr. 4, 257–259 (1971),
doi:10.1107/S0021889871006824.
- N. Karlsson, -, J. Inst. Met. 79, 391 (1951).

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 329-331.

Geometry files:
- CIF: pp. 666
- POSCAR: pp. 667

144
CdSb (Be) Structure: AB_oP16_61_c_c

Prototype : CdSb
AFLOW prototype label : AB_oP16_61_c_c
Strukturbericht designation : Be
Pearson symbol : oP16
Space group number : 61
Space group symbol : Pbca
AFLOW prototype command : aflow --proto=AB_oP16_61_c_c
--params=a, b/a, c/a, x1 , y1 , z1 , x2 , y2 , z2

Other compounds with this structure:

• AsCd, AsZn, SbZn

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = x1 a x̂ + y1 b ŷ + z1 c ẑ (8c) Cd

145
        
B2 = − x1 a1 − y1 a2 + 12 + z1 a3
1
2 = − x1 a x̂ − y1 b ŷ + 12 + z1 c ẑ
1
2 (8c) Cd
       
B3 = −x1 a1 + 21 + y1 a2 + 21 − z1 a3 = −x1 a x̂ + 12 + y1 b ŷ + 21 − z1 c ẑ (8c) Cd
       
B4 = 1
2 + x 1 a1 + 1
2 − y 1 a2 − z1 a3 = 1
2 + x 1 a x̂ + 1
2 − y 1 b ŷ − z1 c ẑ (8c) Cd
B5 = −x1 a1 − y1 a2 − z1 a3 = −x1 a x̂ − y1 b ŷ − z1 c ẑ (8c) Cd
       
B6 = 1
2 + x 1 a1 + y 1 a 2 + 1
2 − z1 a3 = 1
2 + x 1 a x̂ + y 1 b ŷ + 1
2 − z 1 c ẑ (8c) Cd
       
B7 = x1 a1 + 21 − y1 a2 + 12 + z1 a3 = x1 a x̂ + 21 − y1 b ŷ + 21 + z1 c ẑ (8c) Cd
       
B8 = 2 − x1 a1 + 2 + y1 a2 + z1 a3
1 1
= 2 − x1 a x̂ + 2 + y1 b ŷ + z1 c ẑ
1 1
(8c) Cd
B9 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 b ŷ + z2 c ẑ (8c) Sb
       
B10 = 2 − x2 a1 − y2 a2 + 2 + z2 a3
1 1
= 2 − x2 a x̂ − y2 b ŷ + 2 + z2 c ẑ
1 1
(8c) Sb
       
B11 = −x2 a1 + 21 + y2 a2 + 21 − z2 a3 = −x2 a x̂ + 12 + y2 b ŷ + 21 − z2 c ẑ (8c) Sb
       
B12 = 2 + x2 a1 + 2 − y2 a2 − z2 a3
1 1
= 2 + x2 a x̂ + 2 − y2 b ŷ − z2 c ẑ
1 1
(8c) Sb
B13 = −x2 a1 − y2 a2 − z2 a3 = −x2 a x̂ − y2 b ŷ − z2 c ẑ (8c) Sb
       
B14 = 1
2 + x 2 a1 + y 2 a 2 + 1
2 − z2 a3 = 1
2 + x 2 a x̂ + y 2 b ŷ + 1
2 − z 2 c ẑ (8c) Sb
       
B15 = x2 a1 + 21 − y2 a2 + 12 + z2 a3 = x2 a x̂ + 21 − y2 b ŷ + 21 + z2 c ẑ (8c) Sb
       
B16 = 1
2 − x 2 a1 + 1
2 + y 2 a2 + z2 a3 = 1
2 − x 2 a x̂ + 1
2 + y 2 b ŷ + z2 c ẑ (8c) Sb

References:
- K. E. Almin, The Crystal Structure of CdSb and ZnSb, Acta Chem. Scand. 2, 400–407 (1948),
doi:10.3891/acta.chem.scand.02-0400.

Geometry files:
- CIF: pp. 667
- POSCAR: pp. 667

146
Brookite (TiO2, C21) Structure: A2B_oP24_61_2c_c

Prototype : TiO2
AFLOW prototype label : A2B_oP24_61_2c_c
Strukturbericht designation : C21
Pearson symbol : oP24
Space group number : 61
Space group symbol : Pbca
AFLOW prototype command : aflow --proto=A2B_oP24_61_2c_c
--params=a, b/a, c/a, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3

Other compounds with this structure:

• TeO2 tellurite

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + y1 a2 + z1 a3 = x1 a x̂ + y1 b ŷ + z1 c ẑ (8c) OI
       
B2 = 2 − x1 a1 − y1 a2 + 2 + z1 a3
1 1
= 2 − x1 a x̂ − y1 b ŷ + 2 + z1 c ẑ
1 1
(8c) OI
       
B3 = −x1 a1 + 12 + y1 a2 + 21 − z1 a3 = −x1 a x̂ + 12 + y1 b ŷ + 21 − z1 c ẑ (8c) OI
       
B4 = 2 + x1 a1 + 2 − y1 a2 − z1 a3
1 1
= 2 + x1 a x̂ + 2 − y1 b ŷ − z1 c ẑ
1 1
(8c) OI
B5 = −x1 a1 − y1 a2 − z1 a3 = −x1 a x̂ − y1 b ŷ − z1 c ẑ (8c) OI

147
        
B6 = + x1 a1 + y1 a2 + 12 − z1 a3
1
2 = + x1 a x̂ + y1 b ŷ + 12 − z1 c ẑ
1
2 (8c) OI
       
B7 = x1 a1 + 12 − y1 a2 + 12 + z1 a3 = x1 a x̂ + 21 − y1 b ŷ + 21 + z1 c ẑ (8c) OI
       
B8 = 1
2 − x 1 a1 + 1
2 + y 1 a2 + z1 a3 = 1
2 − x 1 a x̂ + 1
2 + y 1 b ŷ + z1 c ẑ (8c) OI
B9 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 b ŷ + z2 c ẑ (8c) O II
       
B10 = 1
2 − x 2 a1 − y 2 a 2 + 1
2 + z2 a3 = 1
2 − x 2 a x̂ − y 2 b ŷ + 1
2 + z 2 c ẑ (8c) O II
       
B11 = −x2 a1 + 21 + y2 a2 + 21 − z2 a3 = −x2 a x̂ + 12 + y2 b ŷ + 21 − z2 c ẑ (8c) O II
       
B12 = 2 + x2 a1 + 2 − y2 a2 − z2 a3
1 1
= 2 + x2 a x̂ + 2 − y2 b ŷ − z2 c ẑ
1 1
(8c) O II
B13 = −x2 a1 − y2 a2 − z2 a3 = −x2 a x̂ − y2 b ŷ − z2 c ẑ (8c) O II
       
B14 = 2 + x2 a1 + y2 a2 + 2 − z2 a3
1 1
= 2 + x2 a x̂ + y2 b ŷ + 2 − z2 c ẑ
1 1
(8c) O II
       
B15 = x2 a1 + 21 − y2 a2 + 12 + z2 a3 = x2 a x̂ + 21 − y2 b ŷ + 21 + z2 c ẑ (8c) O II
       
B16 = 2 − x2 a1 + 2 + y2 a2 + z2 a3
1 1
= 2 − x2 a x̂ + 2 + y2 b ŷ + z2 c ẑ
1 1
(8c) O II
B17 = x3 a1 + y3 a2 + z3 a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (8c) Ti
       
B18 = 1
2 − x 3 a1 − y 3 a 2 + 1
2 + z3 a3 = 1
2 − x 3 a x̂ − y 3 b ŷ + 1
2 + z 3 c ẑ (8c) Ti
       
B19 = −x3 a1 + 21 + y3 a2 + 21 − z3 a3 = −x3 a x̂ + 12 + y3 b ŷ + 21 − z3 c ẑ (8c) Ti
       
B20 = 1
2 + x 3 a1 + 1
2 − y 3 a2 − z3 a3 = 1
2 + x 3 a x̂ + 1
2 − y 3 b ŷ − z3 c ẑ (8c) Ti
B21 = −x3 a1 − y3 a2 − z3 a3 = −x3 a x̂ − y3 b ŷ − z3 c ẑ (8c) Ti
       
B22 = 1
2 + x 3 a1 + y 3 a 2 + 1
2 − z3 a3 = 1
2 + x 3 a x̂ + y 3 b ŷ + 1
2 − z 3 c ẑ (8c) Ti
       
B23 = x3 a1 + 21 − y3 a2 + 12 + z3 a3 = x3 a x̂ + 21 − y3 b ŷ + 21 + z3 c ẑ (8c) Ti
       
B24 = 2 − x3 a1 + 2 + y3 a2 + z3 a3
1 1
= 2 − x3 a x̂ + 2 + y3 b ŷ + z3 c ẑ
1 1
(8c) Ti

References:
- E. P. Meagher and G. A. Lager, Polyhedral thermal expansion in the TiO2 polymorphs; refinement of the crystal structures
of rutile and brookite at high temperature, Can. Mineral. 17, 77–85 (1979).

Geometry files:
- CIF: pp. 667
- POSCAR: pp. 668

148
Stibnite (Sb2S3, D58) Structure: A3B2_oP20_62_3c_2c

Prototype : Sb2 S3
AFLOW prototype label : A3B2_oP20_62_3c_2c
Strukturbericht designation : D58
Pearson symbol : oP20
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=A3B2_oP20_62_3c_2c
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , z5

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) SI
       
B2 = 1
2 − x1 a1 + 34 a2 + 21 + z1 a3 = 1
2 − x1 a x̂ + 43 b ŷ + 21 + z1 c ẑ (4c) SI

149
 B3 = −x1 a1 + 34 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) SI
       
B4 = 1
2 + x1 a1 + 14 a2 + 21 − z1 a3 = 1
2 + x1 a x̂ + 41 b ŷ + 21 − z1 c ẑ (4c) SI
B5 = x2 a1 + 14 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) S II
       
B6 = 1
2 − x2 a1 + 34 a2 + 21 + z2 a3 = 1
2 − x2 a x̂ + 43 b ŷ + 21 + z2 c ẑ (4c) S II
B7 = −x2 a1 + 34 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) S II
       
B8 = 2 + x2 a1 + 4 a2 + 2 − z2 a3
1 1 1
= 2 + x2 a x̂ + 4 b ŷ + 2 − z2 c ẑ
1 1 1
(4c) S II
B9 = x3 a1 + 14 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) S III
       
B10 = 2 − x3 a1 + 4 a2 + 2 + z3 a3
1 3 1
= 2 − x3 a x̂ + 4 b ŷ + 2 + z3 c ẑ
1 3 1
(4c) S III
B11 = −x3 a1 + 34 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) S III
       
B12 = 2 + x3 a1 + 4 a2 + 2 − z3 a3
1 1 1
= 2 + x3 a x̂ + 4 b ŷ + 2 − z3 c ẑ
1 1 1
(4c) S III
B13 = x4 a1 + 14 a2 + z4 a3 = x4 a x̂ + 41 b ŷ + z4 c ẑ (4c) Sb I
       
B14 = 1
2 − x 4 a 1 + 3
4 a2 + 1
2 + z 4 a3 = 1
2 − x4 a x̂ + 4
3
b ŷ + 1
2 + z 4 c ẑ (4c) Sb I
B15 = −x4 a1 + 34 a2 − z4 a3 = −x4 a x̂ + 43 b ŷ − z4 c ẑ (4c) Sb I
       
B16 = 1
2 + x4 a1 + 14 a2 + 21 − z4 a3 = 1
2 + x4 a x̂ + 41 b ŷ + 21 − z4 c ẑ (4c) Sb I
B17 = x5 a1 + 14 a2 + z5 a3 = x5 a x̂ + 41 b ŷ + z5 c ẑ (4c) Sb II
       
B18 = 1
2 − x5 a1 + 34 a2 + 21 + z5 a3 = 1
2 − x5 a x̂ + 43 b ŷ + 21 + z5 c ẑ (4c) Sb II
B19 = −x5 a1 + 34 a2 − z5 a3 = −x5 a x̂ + 43 b ŷ − z5 c ẑ (4c) Sb II
       
B20 = 2 + x5 a1 + 4 a2 + 2 − z5 a3
1 1 1
= 2 + x5 a x̂ + 4 b ŷ + 2 − z5 c ẑ
1 1 1
(4c) Sb II

References:
- A. Kyono and M. Kimata, Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite
solid solution series (Sb,Bi)2 S3 , Am. Mineral. 89, 932–940 (2004).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 668
- POSCAR: pp. 668

150
CaTiO3 Pnma Perovskite Structure: AB3C_oP20_62_c_cd_a

Prototype : CaTiO3
AFLOW prototype label : AB3C_oP20_62_c_cd_a
Strukturbericht designation : None
Pearson symbol : oP20
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=AB3C_oP20_62_c_cd_a
--params=a, b/a, c/a, x2 , z2 , x3 , z3 , x4 , y4 , z4

Other compounds with this structure:

• LaMnO3 , YAlO3 , RFeO3 (R = La, Pr, Nd, Sm, Eu, Y)

• This is the true ground state of the prototype perovskite, CaTiO3 . The standard cubic structure, E21 , is a high-
temperature phase.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Ti
B2 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 12 c ẑ (4a) Ti

151
 B3 = 1
2 a2 = 1
2 b ŷ (4a) Ti
B4 = 1
2 a1 + 21 a2 + 12 a3 = 1
2 a x̂ + 21 b ŷ + 12 c ẑ (4a) Ti
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) Ca
       
B6 = 1
2 − x2 a1 + 34 a2 + 21 + z2 a3 = 1
2 − x2 a x̂ + 34 b ŷ + 12 + z2 c ẑ (4c) Ca
B7 = −x2 a1 + 43 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Ca
       
B8 = 2 + x2 a1 + 4 a2 + 2 − z2 a3
1 1 1
= 2 + x2 a x̂ + 4 b ŷ + 2 − z2 c ẑ
1 1 1
(4c) Ca
B9 = x3 a1 + 41 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) OI
       
B10 = 2 − x3 a1 + 4 a2 + 2 + z3 a3
1 3 1
= 2 − x3 a x̂ + 4 b ŷ + 2 + z3 c ẑ
1 3 1
(4c) OI
B11 = −x3 a1 + 43 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) OI
       
B12 = 2 + x3 a1 + 4 a2 + 2 − z3 a3
1 1 1
= 2 + x3 a x̂ + 4 b ŷ + 2 − z3 c ẑ
1 1 1
(4c) OI
B13 = x4 a1 + y4 a2 + z4 a3 = x4 a x̂ + y4 b ŷ + z4 c ẑ (8d) O II
       
B14 = 1
2 − x4 a 1 − y4 a 2 + 1
2 + z 4 a3 = 1
2 − x 4 a x̂ − y4 b ŷ + 1
2 + z4 c ẑ (8d) O II
   
B15 = −x4 a1 + 12 + y4 a2 − z4 a3 = −x4 a x̂ + 12 + y4 b ŷ − z4 c ẑ (8d) O II
       
B16 = 1
2 + x 4 a 1 + 1
2 − y 4 a2 + = 1
2 + x 4 a x̂ + 1
− y 4 b ŷ + (8d) O II
  2
1 1
2 − z4 a3 2 − z4 c ẑ
B17 = −x4 a1 − y4 a2 − z4 a3 = −x4 a x̂ − y4 b ŷ − z4 c ẑ (8d) O II
       
B18 = 1
2 + x4 a 1 + y4 a 2 + 1
2 − z 4 a3 = 1
2 + x 4 a x̂ + y4 b ŷ + 1
2 − z4 c ẑ (8d) O II
   
B19 = x4 a1 + 12 − y4 a2 + z4 a3 = x4 a x̂ + 12 − y4 b ŷ + z4 c ẑ (8d) O II
       
B20 = 2 − x4 a1 + 2 + y4 a2 +
1 1
= 2 − x4 a x̂ + 2 + y4 b ŷ +
1 1
(8d) O II
2 + z4 a3 2 + z4 c ẑ
1 1

References:
- T. Yamanaka, N. Hirai, and Y. Komatsu, Structure change of Ca1−x Sr x TiO3 perovskite with composition and pressure,
Am. Mineral. 87, 1183–1189 (2002).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 668
- POSCAR: pp. 669

152
MgB4 Structure: A4B_oP20_62_2cd_c

Prototype : MgB4
AFLOW prototype label : A4B_oP20_62_2cd_c
Strukturbericht designation : None
Pearson symbol : oP20
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=A4B_oP20_62_2cd_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) BI
       
B2 = 2 − x1 a1 + 4 a2 + 2 + z1 a3
1 3 1
= 2 − x1 a x̂ + 4 b ŷ + 2 + z1 c ẑ
1 3 1
(4c) BI
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) BI
       
B4 = 2 + x1 a1 + 4 a2 + 2 − z1 a3
1 1 1
= 2 + x1 a x̂ + 4 b ŷ + 2 − z1 c ẑ
1 1 1
(4c) BI
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) B II
       
B6 = 2 − x2 a1 + 4 a2 + 2 + z2 a3
1 3 1
= 2 − x2 a x̂ + 4 b ŷ + 2 + z2 c ẑ
1 3 1
(4c) B II
B7 = −x2 a1 + 43 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) B II

153
        
B8 = 1
2 + x2 a1 + 14 a2 + 21 − z2 a3 = 1
2 + x2 a x̂ + 14 b ŷ + 12 − z2 c ẑ (4c) B II
B9 = x3 a1 + 41 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) Mg
       
B10 = 1
2 − x3 a1 + 34 a2 + 21 + z3 a3 = 1
2 − x3 a x̂ + 34 b ŷ + 12 + z3 c ẑ (4c) Mg
B11 = −x3 a1 + 43 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) Mg
       
B12 = 1
2 + x3 a1 + 14 a2 + 21 − z3 a3 = 1
2 + x3 a x̂ + 14 b ŷ + 12 − z3 c ẑ (4c) Mg
B13 = x4 a1 + y4 a2 + z4 a3 = x4 a x̂ + y4 b ŷ + z4 c ẑ (8d) B III
       
B14 = 2 − x4 a1 − y4 a2 + 2 + z4 a3
1 1
= 2 − x4 a x̂ − y4 b ŷ + 2 + z4 c ẑ
1 1
(8d) B III
   
B15 = −x4 a1 + 12 + y4 a2 − z4 a3 = −x4 a x̂ + 12 + y4 b ŷ − z4 c ẑ (8d) B III
       
B16 = 2 + x4 a1 + 2 − y4 a2 +
1 1
= 2 + x4 a x̂ + 2 − y4 b ŷ +
1 1
(8d) B III
1 1
2 − z4 a3 2 − z4 c ẑ
B17 = −x4 a1 − y4 a2 − z4 a3 = −x4 a x̂ − y4 b ŷ − z4 c ẑ (8d) B III
       
B18 = 2 + x4 a1 + y4 a2 + 2 − z4 a3
1 1
= 2 + x4 a x̂ + y4 b ŷ + 2 − z4 c ẑ
1 1
(8d) B III
   
B19 = x4 a1 + 12 − y4 a2 + z4 a3 = x4 a x̂ + 12 − y4 b ŷ + z4 c ẑ (8d) B III
       
B20 = 1
2 − x 4 a 1 + 1
2 + y 4 a2 + = 1
2 − x 4 a x̂ + 1
+ y 4 b ŷ + (8d) B III
  2
2 + z4 a3 2 + z4 c ẑ
1 1

References:
- R. Naslain, A. Guette, and M. Barret, Sur le diborure et le tétraborure de magnésium. Considérations cristallochimiques
sur les tétraborures, J. Solid State Chem. 8, 68–85 (1973), doi:10.1016/0022-4596(73)90022-4.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 669
- POSCAR: pp. 669

154
Chalcostibite (CuSbS2, F56): AB2C_oP16_62_c_2c_c

Prototype : CuSbS2
AFLOW prototype label : AB2C_oP16_62_c_2c_c
Strukturbericht designation : F56
Pearson symbol : oP16
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=AB2C_oP16_62_c_2c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4

Other compounds with this structure:

• CuBiS2

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) Cu
       
B2 = 1
2 − x1 a1 + 34 a2 + 21 + z1 a3 = 1
2 − x1 a x̂ + 43 b ŷ + 21 + z1 c ẑ (4c) Cu
B3 = −x1 a1 + 34 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) Cu
       
B4 = 1
2 + x1 a1 + 14 a2 + 21 − z1 a3 = 1
2 + x1 a x̂ + 41 b ŷ + 21 − z1 c ẑ (4c) Cu
B5 = x2 a1 + 14 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) SI
       
B6 = 1
2 − x2 a1 + 34 a2 + 21 + z2 a3 = 1
2 − x2 a x̂ + 43 b ŷ + 21 + z2 c ẑ (4c) SI
B7 = −x2 a1 + 34 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) SI

155
        
B8 = 1
2 + x2 a1 + 14 a2 + 21 − z2 a3 = 1
2 + x2 a x̂ + 41 b ŷ + 21 − z2 c ẑ (4c) SI
B9 = x3 a1 + 14 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) S II
       
B10 = 1
2 − x3 a1 + 34 a2 + 21 + z3 a3 = 1
2 − x3 a x̂ + 43 b ŷ + 21 + z3 c ẑ (4c) S II
B11 = −x3 a1 + 34 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) S II
       
B12 = 1
2 + x3 a1 + 14 a2 + 21 − z3 a3 = 1
2 + x3 a x̂ + 41 b ŷ + 21 − z3 c ẑ (4c) S II
B13 = x4 a1 + 14 a2 + z4 a3 = x4 a x̂ + 41 b ŷ + z4 c ẑ (4c) Sb
       
B14 = 2 − x4 a1 + 4 a2 + 2 + z4 a3
1 3 1
= 2 − x4 a x̂ + 4 b ŷ + 2 + z4 c ẑ
1 3 1
(4c) Sb
B15 = −x4 a1 + 34 a2 − z4 a3 = −x4 a x̂ + 43 b ŷ − z4 c ẑ (4c) Sb
       
B16 = 2 + x4 a1 + 4 a2 + 2 − z4 a3
1 1 1
= 2 + x4 a x̂ + 4 b ŷ + 2 − z4 c ẑ
1 1 1
(4c) Sb

References:
- A. Kyono and M. Kimata, Crystal structures of chalcostibite (CuSbS2 ) and emplectite (CuBiS2 ): Structural relationship of
stereochemical activity between chalcostibite and emplectite, Am. Mineral. 90, 162–165 (2005).

Geometry files:
- CIF: pp. 669
- POSCAR: pp. 670

156
Co2Si (C37) Structure: A2B_oP12_62_2c_c

Prototype : Co2 Si
AFLOW prototype label : A2B_oP12_62_2c_c
Strukturbericht designation : C37
Pearson symbol : oP12
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=A2B_oP12_62_2c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , z3

• Note that Co2 Si (pp. 157), HgCl2 (pp. 159), and cotunnite (pp. 161) have the same AFLOW prototype label. They are
generated by the same symmetry operations with different sets of parameters (--params) specified in their correspond-
ing CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) Co I
       
B2 = 1
2 − x1 a1 + 34 a2 + 21 + z1 a3 = 1
2 − x1 a x̂ + 43 b ŷ + 21 + z1 c ẑ (4c) Co I
B3 = −x1 a1 + 34 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) Co I
       
B4 = 1
2 + x1 a1 + 14 a2 + 21 − z1 a3 = 1
2 + x1 a x̂ + 41 b ŷ + 21 − z1 c ẑ (4c) Co I

157
 B5 = x2 a1 + 14 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) Co II
       
B6 = 1
2 − x2 a1 + 34 a2 + 21 + z2 a3 = 1
2 − x2 a x̂ + 43 b ŷ + 21 + z2 c ẑ (4c) Co II
B7 = −x2 a1 + 34 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Co II
       
B8 = 1
2 + x2 a1 + 14 a2 + 21 − z2 a3 = 1
2 + x2 a x̂ + 41 b ŷ + 21 − z2 c ẑ (4c) Co II
B9 = x3 a1 + 14 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) Si
       
B10 = 2 − x3 a1 + 4 a2 + 2 + z3 a3
1 3 1
= 2 − x3 a x̂ + 4 b ŷ + 2 + z3 c ẑ
1 3 1
(4c) Si
B11 = −x3 a1 + 34 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) Si
       
B12 = 2 + x3 a1 + 4 a2 + 2 − z3 a3
1 1 1
= 2 + x3 a x̂ + 4 b ŷ + 2 − z3 c ẑ
1 1 1
(4c) Si

References:
- S. Geller and V. M. Wolontis, The Crystal Structure of Co2 Si, Acta Cryst. 8, 83–87 (1955),
doi:10.1107/S0365110X55000352.

Geometry files:
- CIF: pp. 670
- POSCAR: pp. 670

158
HgCl2 (C25) Structure: A2B_oP12_62_2c_c

Prototype : HgCl2
AFLOW prototype label : A2B_oP12_62_2c_c
Strukturbericht designation : C25
Pearson symbol : oP12
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=A2B_oP12_62_2c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , z3

Other compounds with this structure:

• FeO2 (Goethite)

• Note that Co2 Si (pp. 157), HgCl2 (pp. 159), and cotunnite (pp. 161) have the same AFLOW prototype label. They are
generated by the same symmetry operations with different sets of parameters (--params) specified in their correspond-
ing CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) Cl I
       
B2 = 1
2 − x 1 a 1 + 3
4 a2 + 1
2 + z 1 a3 = 1
2 − x1 a x̂ + 4
3
b ŷ + 1
2 + z 1 c ẑ (4c) Cl I

159
 B3 = −x1 a1 + 34 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) Cl I
       
B4 = 1
2 + x1 a1 + 14 a2 + 21 − z1 a3 = 1
2 + x1 a x̂ + 41 b ŷ + 21 − z1 c ẑ (4c) Cl I
B5 = x2 a1 + 14 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) Cl II
       
B6 = 1
2 − x2 a1 + 34 a2 + 21 + z2 a3 = 1
2 − x2 a x̂ + 43 b ŷ + 21 + z2 c ẑ (4c) Cl II
B7 = −x2 a1 + 34 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Cl II
       
B8 = 2 + x2 a1 + 4 a2 + 2 − z2 a3
1 1 1
= 2 + x2 a x̂ + 4 b ŷ + 2 − z2 c ẑ
1 1 1
(4c) Cl II
B9 = x3 a1 + 14 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) Hg
       
B10 = 2 − x3 a1 + 4 a2 + 2 + z3 a3
1 3 1
= 2 − x3 a x̂ + 4 b ŷ + 2 + z3 c ẑ
1 3 1
(4c) Hg
B11 = −x3 a1 + 34 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) Hg
       
B12 = 2 + x3 a1 + 4 a2 + 2 − z3 a3
1 1 1
= 2 + x3 a x̂ + 4 b ŷ + 2 − z3 c ẑ
1 1 1
(4c) Hg

References:
- H. Braekken and W. Scholten, Die Kristallstruktur des Quecksilberchloride HgCl2 , Zeitschrift für Kristallographie -
Crystalline Materials 89, 448–455 (1934), doi:10.1524/zkri.1934.89.1.448.

Geometry files:
- CIF: pp. 670
- POSCAR: pp. 671

160
Cotunnite (PbCl2, C23) Structure: A2B_oP12_62_2c_c

Prototype : PbCl2
AFLOW prototype label : A2B_oP12_62_2c_c
Strukturbericht designation : C23
Pearson symbol : oP12
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=A2B_oP12_62_2c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , z3

Other compounds with this structure:

• PbO2 , ZrO2 , TiO2

• Note that Co2 Si (pp. 157), HgCl2 (pp. 159), and cotunnite (pp. 161) have the same AFLOW prototype label. They are
generated by the same symmetry operations with different sets of parameters (--params) specified in their correspond-
ing CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:

161
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 14 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) Cl I
       
B2 = 1
2 − x1 a1 + 34 a2 + 21 + z1 a3 = 1
2 − x1 a x̂ + 43 b ŷ + 21 + z1 c ẑ (4c) Cl I
B3 = −x1 a1 + 34 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) Cl I
       
B4 = 1
2 + x1 a1 + 14 a2 + 21 − z1 a3 = 1
2 + x1 a x̂ + 41 b ŷ + 21 − z1 c ẑ (4c) Cl I
B5 = x2 a1 + 14 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) Cl II
       
B6 = 2 − x2 a1 + 4 a2 + 2 + z2 a3
1 3 1
= 2 − x2 a x̂ + 4 b ŷ + 2 + z2 c ẑ
1 3 1
(4c) Cl II
B7 = −x2 a1 + 34 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Cl II
       
B8 = 2 + x2 a1 + 4 a2 + 2 − z2 a3
1 1 1
= 2 + x2 a x̂ + 4 b ŷ + 2 − z2 c ẑ
1 1 1
(4c) Cl II
B9 = x3 a1 + 14 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) Pb
       
B10 = 2 − x3 a1 + 4 a2 + 2 + z3 a3
1 3 1
= 2 − x3 a x̂ + 4 b ŷ + 2 + z3 c ẑ
1 3 1
(4c) Pb
B11 = −x3 a1 + 34 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) Pb
       
B12 = 1
2 + x3 a1 + 14 a2 + 21 − z3 a3 = 1
2 + x3 a x̂ + 41 b ŷ + 21 − z3 c ẑ (4c) Pb

References:
- R. L. Sass, E. B. Brackett, and T. E. Brackett, The Crystal Structure of Lead Chloride, J. Phys. Chem. 67, 2863–2864
(1963), doi:10.1021/j100806a517.

Geometry files:
- CIF: pp. 671
- POSCAR: pp. 671

162
GeS (B16) Structure: AB_oP8_62_c_c

Prototype : GeS
AFLOW prototype label : AB_oP8_62_c_c
Strukturbericht designation : B16
Pearson symbol : oP8
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=AB_oP8_62_c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2

Other compounds with this structure:

• GeSe, GeS, GeTe, PbS, PbSe, PbTe, SnS, SnSe, SnTe

• Also see the closely related B29 (SnS) structure. (Parthé, 1993) prefers the B16 designation for both structures. Note
that GeS (pp. 163), MnP (pp. 165), FeB (pp. 174), and SnS (pp. 176) have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets of parameters (--params) specified in their
corresponding CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = x1 a x̂ + 14 b ŷ + z1 c ẑ (4c) Ge
       
B2 = 1
2 − x1 a1 + 34 a2 + 12 + z1 a3 = 1
2 − x1 a x̂ + 34 b ŷ + 21 + z1 c ẑ (4c) Ge
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) Ge

163
        
B4 = 1
2 + x1 a1 + 14 a2 + 12 − z1 a3 = 1
2 + x1 a x̂ + 14 b ŷ + 21 − z1 c ẑ (4c) Ge
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 14 b ŷ + z2 c ẑ (4c) S
       
B6 = 1
2 − x2 a1 + 34 a2 + 12 + z2 a3 = 1
2 − x2 a x̂ + 34 b ŷ + 21 + z2 c ẑ (4c) S
B7 = −x2 a1 + 43 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) S
       
B8 = 1
2 + x2 a1 + 14 a2 + 12 − z2 a3 = 1
2 + x2 a x̂ + 14 b ŷ + 21 − z2 c ẑ (4c) S

References:
- W. H. Zachariasen, The Crystal Lattice of Germano Sulphide, GeS, Phys. Rev. 40, 917–922 (1932),
doi:10.1103/PhysRev.40.917.
- E. Parthà, L. M. Gelato, B. Chabot, M. Penzo, K. Cenzula, and R. Gladyshevskii, Gmelin Handbook of Inorganic and
Organometallic Chemistry: Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types
(Springer-Verlag, Berlin and Heidelberg, 1993), 8th edn., doi:10.1007/978-3-662-02909-1_3. Online edition available at
DOI. See Table 4.3, pp. 363-371, for a comprehensive compilation of Strukturbericht symbols.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 671
- POSCAR: pp. 672

164
MnP (B31) Structure: AB_oP8_62_c_c

Prototype : MnP
AFLOW prototype label : AB_oP8_62_c_c
Strukturbericht designation : B31
Pearson symbol : oP8
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=AB_oP8_62_c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2

Other compounds with this structure:

• AsCo, AsCr, AsFe, AsV, AsMo, CoP, CrP, FeP, FeS, GeNi, GeIr, GeRh, IrSi, RhSi, SeTi, many more

• (Hermann, 1937), pp. 7, assigns the prototype FeAs and the Strukturbericht designation B14 to this structure. This was
superseded by the similar MnP structure in (Gottfried, 1937) pp. 17-18, where it is designated B31. Note that (Parthé,
1993) prefers the B14 designation. Note that GeS (pp. 163), MnP (pp. 165), FeB (pp. 174), and SnS (pp. 176) have the
same AFLOW prototype label. They are generated by the same symmetry operations with different sets of parameters
(--params) specified in their corresponding CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

165
 B1 = x1 a1 + 14 a2 + z1 a3 = x1 a x̂ + 14 b ŷ + z1 c ẑ (4c) Mn
       
B2 = 1
2 − x1 a1 + 34 a2 + 12 + z1 a3 = 1
2 − x1 a x̂ + 34 b ŷ + 21 + z1 c ẑ (4c) Mn
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) Mn
       
B4 = 1
2 + x1 a1 + 14 a2 + 12 − z1 a3 = 1
2 + x1 a x̂ + 14 b ŷ + 21 − z1 c ẑ (4c) Mn
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 14 b ŷ + z2 c ẑ (4c) P
       
B6 = 2 − x2 a1 + 4 a2 + 2 + z2 a3
1 3 1
= 2 − x2 a x̂ + 4 b ŷ + 2 + z2 c ẑ
1 3 1
(4c) P
B7 = −x2 a1 + 43 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) P
       
B8 = 2 + x2 a1 + 4 a2 + 2 − z2 a3
1 1 1
= 2 + x2 a x̂ + 4 b ŷ + 2 − z2 c ẑ
1 1 1
(4c) P

References:
- H. Fjellvåg and A. Kjekshus, Magnetic and Structural Properties of Transition Metal Substituted MnP. I. Mn1−t Cot P
(0.00 ≤t≤ 0.30), Acta Chemica Scandinvaca A 38, 563–573 (1984), doi:10.3891/acta.chem.scand.38a-0563.
- C. Hermann, O. Lohrmann, and H. Philipp, Strukturbericht Band II, 1928-1932 (Akademsiche Verlagsgesellschaft M. B.
H., Leipzig, 1937).
- C. Gottfried and F. Schossberger, Strukturbericht Band III, 1933-1935 (Akademsiche Verlagsgesellschaft M. B. H.,
Leipzig, 1937).
- E. Parthà, L. M. Gelato, B. Chabot, M. Penzo, K. Cenzula, and R. Gladyshevskii, Gmelin Handbook of Inorganic and
Organometallic Chemistry: Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types
(Springer-Verlag, Berlin and Heidelberg, 1993), 8th edn., doi:10.1007/978-3-662-02909-1_3. Online edition available at
DOI. See Table 4.3, pp. 363-371, for a comprehensive compilation of Strukturbericht symbols.

Geometry files:
- CIF: pp. 672
- POSCAR: pp. 672

166
Cementite (Fe3C, D011) Structure: AB3_oP16_62_c_cd

Prototype : Fe3 C
AFLOW prototype label : AB3_oP16_62_c_cd
Strukturbericht designation : D011
Pearson symbol : oP16
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=AB3_oP16_62_c_cd
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , y3 , z3

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) C
       
B2 = 2 − x1 a1 + 4 a2 + 2 + z1 a3
1 3 1
= 2 − x1 a x̂ + 4 b ŷ + 2 + z1 c ẑ
1 3 1
(4c) C
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) C
       
B4 = 2 + x1 a1 + 4 a2 + 2 − z1 a3
1 1 1
= 2 + x1 a x̂ + 4 b ŷ + 2 − z1 c ẑ
1 1 1
(4c) C
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) Fe I
       
B6 = 1
2 − x 2 a1 + 3
4 a 2 + 1
2 + z2 a3 = 1
2 − x 2 a x̂ + 3
4 b ŷ + 1
2 + z 2 c ẑ (4c) Fe I
B7 = −x2 a1 + 43 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Fe I

167
        
B8 = 1
2 + x2 a1 + 14 a2 + 21 − z2 a3 = 1
2 + x2 a x̂ + 14 b ŷ + 12 − z2 c ẑ (4c) Fe I
B9 = x3 a1 + y3 a2 + z3 a3 = x3 a x̂ + y3 b ŷ + z3 c ẑ (8d) Fe II
       
B10 = 1
2 − x3 a 1 − y3 a 2 + 1
2 + z 3 a3 = 1
2 − x 3 a x̂ − y3 b ŷ + 1
2 + z3 c ẑ (8d) Fe II
   
B11 = −x3 a1 + 12 + y3 a2 − z3 a3 = −x3 a x̂ + 12 + y3 b ŷ − z3 c ẑ (8d) Fe II
       
B12 = 1
2 + x 3 a 1 + 1
2 − y 3 a2 + = 1
2 + x 3 a x̂ + 1
− y 3 b ŷ + (8d) Fe II
  2
1 1
2 − z3 a3 2 − z3 c ẑ
B13 = −x3 a1 − y3 a2 − z3 a3 = −x3 a x̂ − y3 b ŷ − z3 c ẑ (8d) Fe II
       
B14 = 2 + x3 a1 + y3 a2 + 2 − z3 a3
1 1
= 2 + x3 a x̂ + y3 b ŷ + 2 − z3 c ẑ
1 1
(8d) Fe II
   
B15 = x3 a1 + 12 − y3 a2 + z3 a3 = x3 a x̂ + 12 − y3 b ŷ + z3 c ẑ (8d) Fe II
       
B16 = 2 − x3 a1 + 2 + y3 a2 +
1 1
= 2 − x3 a x̂ + 2 + y3 b ŷ +
1 1
(8d) Fe II
2 + z3 a3 2 + z3 c ẑ
1 1

References:
- F. H. Herbstein and J. Smuts, Comparison of X-ray and neutron-diffraction refinements of the structure of cementite Fe3 C,
Acta Cryst. 17, 1331–1332 (1964), doi:10.1107/S0365110X64003346.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 672
- POSCAR: pp. 672

168
C3Cr7 (D101) Structure: A3B7_oP40_62_cd_3c2d

Prototype : C3 Cr7
AFLOW prototype label : A3B7_oP40_62_cd_3c2d
Strukturbericht designation : D101
Pearson symbol : oP40
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=A3B7_oP40_62_cd_3c2d
--params=a, b/a, c/a, x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = x1 a x̂ + 41 b ŷ + z1 c ẑ (4c) CI
       
B2 = 1
2 − x1 a1 + 34 a2 + 21 + z1 a3 = 1
2 − x1 a x̂ + 34 b ŷ + 12 + z1 c ẑ (4c) CI
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) CI
       
B4 = 1
2 + x1 a1 + 14 a2 + 21 − z1 a3 = 1
2 + x1 a x̂ + 14 b ŷ + 12 − z1 c ẑ (4c) CI
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 41 b ŷ + z2 c ẑ (4c) Cr I
       
B6 = 2 − x2 a1 + 4 a2 + 2 + z2 a3
1 3 1
= 2 − x2 a x̂ + 4 b ŷ + 2 + z2 c ẑ
1 3 1
(4c) Cr I
B7 = −x2 a1 + 43 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Cr I

169
        
B8 = 1
2 + x2 a1 + 14 a2 + 21 − z2 a3 = 1
2 + x2 a x̂ + 14 b ŷ + 12 − z2 c ẑ (4c) Cr I
B9 = x3 a1 + 41 a2 + z3 a3 = x3 a x̂ + 41 b ŷ + z3 c ẑ (4c) Cr II
       
B10 = 1
2 − x3 a1 + 34 a2 + 21 + z3 a3 = 1
2 − x3 a x̂ + 34 b ŷ + 12 + z3 c ẑ (4c) Cr II
B11 = −x3 a1 + 43 a2 − z3 a3 = −x3 a x̂ + 43 b ŷ − z3 c ẑ (4c) Cr II
       
B12 = 1
2 + x3 a1 + 14 a2 + 21 − z3 a3 = 1
2 + x3 a x̂ + 14 b ŷ + 12 − z3 c ẑ (4c) Cr II
B13 = x4 a1 + 41 a2 + z4 a3 = x4 a x̂ + 41 b ŷ + z4 c ẑ (4c) Cr III
       
B14 = 2 − x4 a1 + 4 a2 + 2 + z4 a3
1 3 1
= 2 − x4 a x̂ + 4 b ŷ + 2 + z4 c ẑ
1 3 1
(4c) Cr III
B15 = −x4 a1 + 43 a2 − z4 a3 = −x4 a x̂ + 43 b ŷ − z4 c ẑ (4c) Cr III
       
B16 = 2 + x4 a1 + 4 a2 + 2 − z4 a3
1 1 1
= 2 + x4 a x̂ + 4 b ŷ + 2 − z4 c ẑ
1 1 1
(4c) Cr III
B17 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 b ŷ + z5 c ẑ (8d) C II
       
B18 = 2 − x5 a1 − y5 a2 + 2 + z5 a3
1 1
= 2 − x5 a x̂ − y5 b ŷ + 2 + z5 c ẑ
1 1
(8d) C II
   
B19 = −x5 a1 + 12 + y5 a2 − z5 a3 = −x5 a x̂ + 12 + y5 b ŷ − z5 c ẑ (8d) C II
       
B20 = 1
2 + x 5 a 1 + 1
2 − y 5 a2 + = 1
2 + x 5 a x̂ + 1
− y 5 b ŷ + (8d) C II
  2
1 1
2 − z5 a3 2 − z5 c ẑ
B21 = −x5 a1 − y5 a2 − z5 a3 = −x5 a x̂ − y5 b ŷ − z5 c ẑ (8d) C II
       
B22 = 1
2 + x5 a 1 + y5 a 2 + 1
2 − z 5 a3 = 1
2 + x 5 a x̂ + y5 b ŷ + 1
2 − z5 c ẑ (8d) C II
   
B23 = x5 a1 + 12 − y5 a2 + z5 a3 = x5 a x̂ + 12 − y5 b ŷ + z5 c ẑ (8d) C II
       
B24 = 1
2 − x 5 a 1 + 1
2 + y 5 a2 + = 1
2 − x 5 a x̂ + 1
+ y 5 b ŷ + (8d) C II
  2
2 + z5 a3 2 + z5 c ẑ
1 1

B25 = x6 a1 + y6 a2 + z6 a3 = x6 a x̂ + y6 b ŷ + z6 c ẑ (8d) Cr IV
       
B26 = 2 − x6 a1 − y6 a2 + 2 + z6 a3
1 1
= 2 − x6 a x̂ − y6 b ŷ + 2 + z6 c ẑ
1 1
(8d) Cr IV
   
B27 = −x6 a1 + 12 + y6 a2 − z6 a3 = −x6 a x̂ + 12 + y6 b ŷ − z6 c ẑ (8d) Cr IV
       
B28 = 2 + x6 a1 + 2 − y6 a2 +
1 1
= 2 + x6 a x̂ + 2 − y6 b ŷ +
1 1
(8d) Cr IV
1 1
2 − z6 a3 2 − z6 c ẑ
B29 = −x6 a1 − y6 a2 − z6 a3 = −x6 a x̂ − y6 b ŷ − z6 c ẑ (8d) Cr IV
       
B30 = 2 + x6 a1 + y6 a2 + 2 − z6 a3
1 1
= 2 + x6 a x̂ + y6 b ŷ + 2 − z6 c ẑ
1 1
(8d) Cr IV
   
B31 = x6 a1 + 12 − y6 a2 + z6 a3 = x6 a x̂ + 12 − y6 b ŷ + z6 c ẑ (8d) Cr IV
       
B32 = 2 − x6 a1 + 2 + y6 a2 +
1 1
= 2 − x6 a x̂ + 2 + y6 b ŷ +
1 1
(8d) Cr IV
2 + z6 a3 2 + z6 c ẑ
1 1

B33 = x7 a1 + y7 a2 + z7 a3 = x7 a x̂ + y7 b ŷ + z7 c ẑ (8d) Cr V
       
B34 = 1
2 − x7 a 1 − y7 a 2 + 1
2 + z 7 a3 = 1
2 − x 7 a x̂ − y7 b ŷ + 1
2 + z7 c ẑ (8d) Cr V
   
B35 = −x7 a1 + 12 + y7 a2 − z7 a3 = −x7 a x̂ + 12 + y7 b ŷ − z7 c ẑ (8d) Cr V
       
B36 = 1
2 + x 7 a 1 + 1
2 − y 7 a2 + = 1
2 + x 7 a x̂ + 1
− y 7 b ŷ + (8d) Cr V
  2
1 1
2 − z7 a3 2 − z7 c ẑ
B37 = −x7 a1 − y7 a2 − z7 a3 = −x7 a x̂ − y7 b ŷ − z7 c ẑ (8d) Cr V
       
B38 = 1
2 + x7 a1 + y7 a2 + 12 − z7 a3 = 1
2 + x7 a x̂ + y7 b ŷ + 21 − z7 c ẑ (8d) Cr V
   
B39 = x7 a1 + 12 − y7 a2 + z7 a3 = x7 a x̂ + 12 − y7 b ŷ + z7 c ẑ (8d) Cr V

170
        
B40 = 1
2 − x7 a1 + 12 + y7 a2 + = 1
2 − x7 a x̂ + 21 + y7 b ŷ + (8d) Cr V
   
1
2 + z 7 a3 1
2 + z 7 c ẑ

References:
- M. A. Rouault, P. Herpin, and M. R. Fruchart, Etude Cristallographique des Carbures Cr7 C3 et Mn7 C3 , Annales de
Chimie (Paris) 5, 461–470 (1970).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1873.

Geometry files:
- CIF: pp. 673
- POSCAR: pp. 673

171
α-Np (Ac) Structure: A_oP8_62_2c

Prototype : α-Np
AFLOW prototype label : A_oP8_62_2c
Strukturbericht designation : Ac
Pearson symbol : oP8
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=A_oP8_62_2c
--params=a, b/a, c/a, x1 , z1 , x2 , z2

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = x1 a x̂ + 14 b ŷ + z1 c ẑ (4c) Np I
       
B2 = 2 − x1 a1 + 4 a2 + 2 + z1 a3
1 3 1
= 2 − x1 a x̂ + 4 b ŷ + 2 + z1 c ẑ
1 3 1
(4c) Np I
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) Np I
       
B4 = 2 + x1 a1 + 4 a2 + 2 − z1 a3
1 1 1
= 2 + x1 a x̂ + 4 b ŷ + 2 − z1 c ẑ
1 1 1
(4c) Np I
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 14 b ŷ + z2 c ẑ (4c) Np II
       
B6 = 1
2 − x2 a1 + 34 a2 + 12 + z2 a3 = 1
2 − x2 a x̂ + 34 b ŷ + 21 + z2 c ẑ (4c) Np II
B7 = −x2 a1 + 43 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Np II
       
B8 = 1
2 + x2 a1 + 14 a2 + 12 − z2 a3 = 1
2 + x2 a x̂ + 14 b ŷ + 21 − z2 c ẑ (4c) Np II

172
References:
- W. H. Zachariasen, Crystal chemical studies of the 5f-series of elements. XVII. The crystal structure of neptunium metal,
Acta Cryst. 5, 660–664 (1952), doi:10.1107/S0365110X52001799.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 151-153.

Geometry files:
- CIF: pp. 673
- POSCAR: pp. 674

173
FeB (B27) Structure: AB_oP8_62_c_c

Prototype : FeB
AFLOW prototype label : AB_oP8_62_c_c
Strukturbericht designation : B27
Pearson symbol : oP8
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=AB_oP8_62_c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2

Other compounds with this structure:

• GeSe, GeS, GeTe, PbS, PbSe, PbTe, SnS, SnSe, SnTe

• (Hermann, 1937), pp. 7, assigns the Strukturbericht designation B15 to this structure. This was superseded by the
current B27 structure in in (Gottfried, 1937) pp. 12. Here we follow (Parthé, 1993), who prefers the B27 designation.
Note that GeS (pp. 163), MnP (pp. 165), FeB (pp. 174), and SnS (pp. 176) have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets of parameters (--params) specified in their
corresponding CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = x1 a x̂ + 14 b ŷ + z1 c ẑ (4c) B

174
        
B2 = 1
2 − x1 a1 + 34 a2 + 12 + z1 a3 = 1
2 − x1 a x̂ + 34 b ŷ + 21 + z1 c ẑ (4c) B
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) B
       
B4 = 1
2 + x1 a1 + 14 a2 + 12 − z1 a3 = 1
2 + x1 a x̂ + 14 b ŷ + 21 − z1 c ẑ (4c) B
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 14 b ŷ + z2 c ẑ (4c) Fe
       
B6 = 1
2 − x2 a1 + 34 a2 + 12 + z2 a3 = 1
2 − x2 a x̂ + 34 b ŷ + 21 + z2 c ẑ (4c) Fe
B7 = −x2 a1 + 34 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Fe
       
B8 = 2 + x2 a1 + 4 a2 + 2 − z2 a3
1 1 1
= 2 + x2 a x̂ + 4 b ŷ + 2 − z2 c ẑ
1 1 1
(4c) Fe

References:
- S. B. Hendricks and P. R. Kosting, The Crystal Structure of Fe2 P, Fe2 N, Fe3 N and FeB, Zeitschrift für Kristallographie -
Crystalline Materials 74, 511–533 (1930), doi:10.1524/zkri.1930.74.1.511.
- C. Hermann, O. Lohrmann, and H. Philipp, Strukturbericht Band II, 1928-1932 (Akademsiche Verlagsgesellschaft M. B.
H., Leipzig, 1937).
- C. Gottfried and F. Schossberger, Strukturbericht Band III, 1933-1935 (Akademsiche Verlagsgesellschaft M. B. H.,
Leipzig, 1937).
- E. Parthà, L. M. Gelato, B. Chabot, M. Penzo, K. Cenzula, and R. Gladyshevskii, Gmelin Handbook of Inorganic and
Organometallic Chemistry: Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types
(Springer-Verlag, Berlin and Heidelberg, 1993), 8th edn., doi:10.1007/978-3-662-02909-1_3. Online edition available at
DOI. See Table 4.3, pp. 363-371, for a comprehensive compilation of Strukturbericht symbols.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 674
- POSCAR: pp. 674

175
SnS (B29) Structure: AB_oP8_62_c_c

Prototype : SnS
AFLOW prototype label : AB_oP8_62_c_c
Strukturbericht designation : B29
Pearson symbol : oP8
Space group number : 62
Space group symbol : Pnma
AFLOW prototype command : aflow --proto=AB_oP8_62_c_c
--params=a, b/a, c/a, x1 , z1 , x2 , z2

• This structure is closely related to the B16 (GeS) structure. (Parthé, 1993) prefers the B16 designation for this structure.
Note that GeS (pp. 163), MnP (pp. 165), FeB (pp. 174), and SnS (pp. 176) have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets of parameters (--params) specified in their
corresponding CIF files.

Simple Orthorhombic primitive vectors:

a1 = a x̂
a2 = b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + 41 a2 + z1 a3 = x1 a x̂ + 14 b ŷ + z1 c ẑ (4c) S
       
B2 = 2 − x1 a1 + 4 a2 + 2 + z1 a3
1 3 1
= 2 − x1 a x̂ + 4 b ŷ + 2 + z1 c ẑ
1 3 1
(4c) S
B3 = −x1 a1 + 43 a2 − z1 a3 = −x1 a x̂ + 43 b ŷ − z1 c ẑ (4c) S
       
B4 = 2 + x1 a1 + 4 a2 + 2 − z1 a3
1 1 1
= 2 + x1 a x̂ + 4 b ŷ + 2 − z1 c ẑ
1 1 1
(4c) S
B5 = x2 a1 + 41 a2 + z2 a3 = x2 a x̂ + 14 b ŷ + z2 c ẑ (4c) Sn
       
B6 = 1
2 − x2 a1 + 34 a2 + 12 + z2 a3 = 1
2 − x2 a x̂ + 34 b ŷ + 21 + z2 c ẑ (4c) Sn

176
 B7 = −x2 a1 + 34 a2 − z2 a3 = −x2 a x̂ + 43 b ŷ − z2 c ẑ (4c) Sn
       
B8 = 1
2 + x2 a1 + 14 a2 + 12 − z2 a3 = 1
2 + x2 a x̂ + 14 b ŷ + 21 − z2 c ẑ (4c) Sn

References:
- S. Del Bucchia, J. C. Jumas, and M. Maurin, Contribution à l’étude de composés sulfurés d’étain(II): affinement de la
structure de SnS, Acta Crystallogr. Sect. B Struct. Sci. 37, 1903–1905 (1981), doi:10.1107/S0567740881007528.
- E. Parthà, L. M. Gelato, B. Chabot, M. Penzo, K. Cenzula, and R. Gladyshevskii, Gmelin Handbook of Inorganic and
Organometallic Chemistry: Standardized Data and Crystal Chemical Characterization of Inorganic Structure Types
(Springer-Verlag, Berlin and Heidelberg, 1993), 8th edn., doi:10.1007/978-3-662-02909-1_3. Online edition available at
DOI. See Table 4.3, pp. 363-371, for a comprehensive compilation of Strukturbericht symbols.

Geometry files:
- CIF: pp. 674
- POSCAR: pp. 675

177
SrCuO2 Structure: AB2C_oC16_63_c_2c_c

Prototype : SrCuO2
AFLOW prototype label : AB2C_oC16_63_c_2c_c
Strukturbericht designation : None
Pearson symbol : oC16
Space group number : 63
Space group symbol : Cmcm
AFLOW prototype command : aflow --proto=AB2C_oC16_63_c_2c_c
--params=a, b/a, c/a, y1 , y2 , y3 , y4

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + 41 a3 = y1 b ŷ + 14 cẑ (4c) Cu
B2 = y1 a1 − y1 a2 + 34 a3 = −y1 b ŷ + 34 cẑ (4c) Cu
B3 = −y2 a1 + y2 a2 + 41 a3 = y2 b ŷ + 14 cẑ (4c) OI
B4 = y2 a1 − y2 a2 + 34 a3 = −y2 b ŷ + 34 cẑ (4c) OI
B5 = −y3 a1 + y3 a2 + 41 a3 = y3 b ŷ + 14 cẑ (4c) O II
B6 = y3 a1 − y3 a2 + 34 a3 = −y3 b ŷ + 34 cẑ (4c) O II
B7 = −y4 a1 + y4 a2 + 41 a3 = y4 b ŷ + 14 cẑ (4c) Sr
B8 = y4 a1 − y4 a2 + 34 a3 = −y4 b ŷ + 34 cẑ (4c) Sr

References:
- Y. Matsushita, Y. Oyama, M. Hasegawa, and H. Takei, Growth and Structural Refinement of Orthorhombic SrCuO2
Crystals, J. Solid State Chem. 114, 289–293 (1994), doi:10.1006/jssc.1995.1043.

178
Geometry files:
- CIF: pp. 675
- POSCAR: pp. 675

179
ZrSi2 (C49) Structure: A2B_oC12_63_2c_c

Prototype : ZrSi2
AFLOW prototype label : A2B_oC12_63_2c_c
Strukturbericht designation : C49
Pearson symbol : oC12
Space group number : 63
Space group symbol : Cmcm
AFLOW prototype command : aflow --proto=A2B_oC12_63_2c_c
--params=a, b/a, c/a, y1 , y2 , y3

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + 41 a3 = y1 b ŷ + 14 cẑ (4c) Si I
B2 = y1 a1 − y1 a2 + 34 a3 = −y1 b ŷ + 34 cẑ (4c) Si I
B3 = −y2 a1 + y2 a2 + 41 a3 = y2 b ŷ + 14 cẑ (4c) Si II
B4 = y2 a1 − y2 a2 + 43 a3 = −y2 b ŷ + 34 cẑ (4c) Si II
B5 = −y3 a1 + y3 a2 + 41 a3 = y3 b ŷ + 14 cẑ (4c) Zr
B6 = y3 a1 − y3 a2 + 34 a3 = −y3 b ŷ + 34 cẑ (4c) Zr

References:
- P. G. Cotter, J. A. Kohn, and R. A. Potter, Physical and X-Ray Study of the Disilicides of Titanium, Zirconium, and
Hafnium, J. Am. Ceram. Soc. 39, 11–12 (1956), doi:10.1111/j.1151-2916.1956.tb15590.x.
Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

180
Geometry files:
- CIF: pp. 675
- POSCAR: pp. 676

181
CrB (B33) Structure: AB_oC8_63_c_c

Prototype : CrB
AFLOW prototype label : AB_oC8_63_c_c
Strukturbericht designation : B33
Pearson symbol : oC8
Space group number : 63
Space group symbol : Cmcm
AFLOW prototype command : aflow --proto=AB_oC8_63_c_c
--params=a, b/a, c/a, y1 , y2

• Note that removing either the Cr or B atoms transforms this into the α-U (A20) structure.

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + 41 a3 = y1 b ŷ + 14 cẑ (4c) B
B2 = y1 a1 − y1 a2 + 34 a3 = −y1 b ŷ + 34 cẑ (4c) B
B3 = −y2 a1 + y2 a2 + 41 a3 = y2 b ŷ + 14 cẑ (4c) Cr
B4 = y2 a1 − y2 a2 + 34 a3 = −y2 b ŷ + 34 cẑ (4c) Cr

References:
- S. Okada, T. Atoda, and I. Higashi, Structural investigation of Cr2 B3 , Cr3 B4 , and CrB by single-crystal diffractometry, J.
Solid State Chem. 68, 61–67 (1987), doi:10.1016/0022-4596(87)90285-4.
Found in:

182
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 676
- POSCAR: pp. 676

183
α-U (A20) Structure: A_oC4_63_c

Prototype : α-U
AFLOW prototype label : A_oC4_63_c
Strukturbericht designation : A20
Pearson symbol : oC4
Space group number : 63
Space group symbol : Cmcm
AFLOW prototype command : aflow --proto=A_oC4_63_c
--params=a, b/a, c/a, y1

Other elements and compounds with this structure:

• Tb, Dy, Ge (metastable), AgCd (random alloy), γ-Ti

• Using data for the α-U structure at 4.2K. (Vohra, 2001) showed that at pressures above 116 GPa titanium transforms
from the hexagonal omega (C32) phase to this phase. This structure was studied by (Wentzcovitch, 1987) as a possible
pathway for the pressure-induced transformation of magnesium from the hcp (A3) to the bcc (A2) phase. Much like
the trigonal omega phase (C6), we can generate several high-symmetry structures from this phase by the appropriate
choice of parameters.

Lattice parameter hcp bcc fcc simple cubic

a ahcp abcc a f cc a sc
√ √
b 3ahcp 2abcc a f cc a sc
√
c chcp 2abcc a f cc 2a sc
1 1 1
y 6 4 4 0

Lattice parameter hcp bcc fcc simple cubic

Strukturbericht A3 A2 A1 Ah
Pearson symbol hP2 cI2 cF4 cP1
Space group P63 /mmc Im3̄m Fm3̄m Pm3̄m

184
Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

B1 = −y1 a1 + y1 a2 + 41 a3 = y1 b ŷ + 14 cẑ (4c) U

B2 = y1 a1 − y1 a2 + 43 a3 = −y1 b ŷ + 34 cẑ (4c) U

References:
- C. S. Barrett, M. H. Mueller, and R. L. Hitterman, Crystal Structure Variations in Alpha Uranium at Low Temperatures,
Phys. Rev. 129, 625–629 (1963), doi:10.1103/PhysRev.129.625.
- Y. K. Vohra and P. T. Spencer, Novel γ-Phase of Titanium Metal at Megabar Pressures, Phys. Rev. Lett. 86, 3068–3071
(2001), doi:10.1103/PhysRevLett.86.3068.
- R. M. Wentzcovitch and M. L. Cohen, Theoretical model for the hcp-bcc transition in Mg, Phys. Rev. B 37, 5571–5576
(1988), doi:10.1103/PhysRevB.37.5571.

Geometry files:
- CIF: pp. 676
- POSCAR: pp. 676

185
α-Ga (A11) Structure: A_oC8_64_f

Prototype : α-Ga
AFLOW prototype label : A_oC8_64_f
Strukturbericht designation : A11
Pearson symbol : oC8
Space group number : 64
Space group symbol : Cmca
AFLOW prototype command : aflow --proto=A_oC8_64_f
--params=a, b/a, c/a, y1 , z1

• Note that α-Ga (pp. 186), black phosphorus (pp. 191), and molecular iodine (pp. 193) have the same AFLOW prototype
label. They are generated by the same symmetry operations with different sets of parameters (--params) specified in
their corresponding CIF files.

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + z1 a3 = y1 b ŷ + z1 cẑ (8 f ) Ga
       
B2 = 1
2 + y 1 a 1 + 1
2 − y1 a2 + 1
2 + z 1 a3 = 1
2 a x̂ − y 1 b ŷ + 1
2 + z 1 cẑ (8 f ) Ga
       
B3 = 2 − y1 a1 + 2 + y1 a2 + 2 − z1 a3
1 1 1
= 2 a x̂ + y1 b ŷ + 2 − z1 cẑ
1 1
(8 f ) Ga
B4 = y1 a1 − y1 a2 − z1 a3 = −y1 b ŷ − z1 cẑ (8 f ) Ga

186
References:
- B. D. Sharma and J. Donohue, A refinement of the crystal structure of gallium, Zeitschrift für Kristallographie 117,
293–300 (1962), doi:10.1524/zkri.1962.117.4.293.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 677
- POSCAR: pp. 677

187
MgB2C2 Crystal Structure: A2B2C_oC80_64_efg_efg_df

Prototype : MgB2 C2
AFLOW prototype label : A2B2C_oC80_64_efg_efg_df
Strukturbericht designation : None
Pearson symbol : oC80
Space group number : 64
Space group symbol : Cmca
AFLOW prototype command : aflow --proto=A2B2C_oC80_64_efg_efg_df
--params=a, b/a, c/a, x1 , y2 , y3 , y4 , z4 , y5 , z5 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 = x1 a x̂ (8d) Mg I
     
B2 = 1
2 − x1 a1 + 12 − x1 a2 + 12 a3 = 1
2 − x1 a x̂ + 12 c ẑ (8d) Mg I
B3 = −x1 a1 − x1 a2 = −x1 a x̂ (8d) Mg I
     
B4 = 1
2 + x1 a1 + 12 + x1 a2 + 12 a3 = 1
2 + x1 a x̂ + 12 c ẑ (8d) Mg I

188
    
B5 = 1
4 − y2 a1 + 14 + y2 a2 + 1
4 a3 = 1
4 a x̂ + y2 b ŷ + 41 cẑ (8e) BI
   
B6 = 1
4 + y2 a1 + 14 − y2 a2 + 3
4 a3 = 1
4 a x̂ − y2 b ŷ + 43 cẑ (8e) BI
   
B7 = 3
4 + y2 a1 + 34 − y2 a2 + 3
4 a3 = 3
4 a x̂ − y2 b ŷ + 43 cẑ (8e) BI
   
B8 = 3
4 − y2 a1 + 34 + y2 a2 + 1
4 a3 = 3
4 a x̂ + y2 b ŷ + 41 cẑ (8e) BI
   
B9 = 1
4 − y3 a1 + 14 + y3 a2 + 1
4 a3 = 1
4 a x̂ + y3 b ŷ + 41 cẑ (8e) CI
   
B10 = 1
4 + y3 a1 + 14 − y3 a2 + 3
4 a3 = 1
4 a x̂ − y3 b ŷ + 43 cẑ (8e) CI
   
B11 = 3
4 + y3 a1 + 34 − y3 a2 + 3
4 a3 = 3
4 a x̂ − y3 b ŷ + 43 cẑ (8e) CI
   
B12 = 3
4 − y3 a1 + 34 + y3 a2 + 1
4 a3 = 3
4 a x̂ + y3 b ŷ + 41 cẑ (8e) CI
B13 = −y4 a1 + y4 a2 + z4 a3 = y4 b ŷ + z4 cẑ (8 f ) B II
     
B14 = 2 + y4 a1 + 2 − y4 a2 +
1 1
= 2 a x̂ − y4 b ŷ + 2 + z4 cẑ
1 1
(8 f ) B II
2 + z4 a3
1
     
B15 = 2 − y4 a1 + 2 + y4 a2 +
1 1
= 1
2 a x̂ + y4 b ŷ + 1
2 − z4 cẑ (8 f ) B II
1
2 − z4 a3
B16 = y4 a1 − y4 a2 − z4 a3 = −y4 b ŷ − z4 cẑ (8 f ) B II
B17 = −y5 a1 + y5 a2 + z5 a3 = y5 b ŷ + z5 cẑ (8 f ) C II
     
B18 = 1
2 + y5 a 1 + 1
2 − y 5 a2 + = 1
2 a x̂ − y 5 b ŷ + 1
2 + z 5 cẑ (8 f ) C II

2 + z5 a3
1
     
B19 = 1
2 − y5 a 1 + 1
2 + y 5 a2 + = 1
2 a x̂ + y5 b ŷ + 1
2 − z5 cẑ (8 f ) C II

1
2 − z5 a3
B20 = y5 a1 − y5 a2 − z5 a3 = −y5 b ŷ − z5 cẑ (8 f ) C II
B21 = −y6 a1 + y6 a2 + z6 a3 = y6 b ŷ + z6 cẑ (8 f ) Mg II
     
B22 = 1
2 + y6 a 1 + 1
2 − y 6 a2 + = 1
2 a x̂ − y 6 b ŷ + 1
2 + z 6 cẑ (8 f ) Mg II

2 + z6 a3
1
     
B23 = 1
2 − y6 a 1 + 1
2 + y 6 a2 + = 1
2 a x̂ + y6 b ŷ + 1
2 − z6 cẑ (8 f ) Mg II

1
2 − z6 a3
B24 = y6 a1 − y6 a2 − z6 a3 = −y6 b ŷ − z6 cẑ (8 f ) Mg II
B25 = (x7 − y7 ) a1 + (x7 + y7 ) a2 + z7 a3 = x7 a x̂ + y7 b ŷ + z7 cẑ (16g) B III
     
B26 = y7 − x7 + 21 a1 + = 1
2 − x7 a x̂ − y7 b ŷ + 21 + z7 cẑ (16g) B III
   
2 − x7 − y7 a2 + 2 + z7 a3
1 1
     
B27 = 1
2 − x7 − y7 a1 + = 1
2 − x7 a x̂ + y7 b ŷ + 21 − z7 cẑ (16g) B III
   
2 − x7 + y7 a2 + 2 − z7 a3
1 1

B28 = (x7 + y7 ) a1 + (x7 − y7 ) a2 − z7 a3 = x7 a x̂ − y7 b ŷ − z7 cẑ (16g) B III

B29 = (y7 − x7 ) a1 − (x7 + y7 ) a2 − z7 a3 = −x7 a x̂ − y7 b ŷ − z7 cẑ (16g) B III
     
B30 = 1
2 + x7 − y7 a1 + = 1
2 + x7 a x̂ + y7 b ŷ + 21 − z7 cẑ (16g) B III
   
1
2 + x 7 + y 7 a 2 + 1
2 − z7 a3
     
B31 = 2 + x7 + y7 a1 + 
1
= 1
2 + x7 a x̂ − y7 b ŷ + 21 + z7 cẑ (16g) B III

2 + x7 − y7 a2 + 2 + z7 a3
1 1

B32 = − (x7 + y7 ) a1 + (y7 − x7 ) a2 + z7 a3 = −x7 a x̂ + y7 b ŷ + z7 cẑ (16g) B III

189
 B33 = (x8 − y8 ) a1 + (x8 + y8 ) a2 + z8 a3 = x8 a x̂ + y8 b ŷ + z8 cẑ (16g) C III
     
B34 = 1
+ y − x a + = 1
− x8 a x̂ − y8 b ŷ + 21 + z8 cẑ (16g) C III
 2 8
 8
 1  2
1
2 − x 8 − y 8 a 2 + 1
2 + z8 a3
     
B35 = 2 − x8 − y8 a1 + 
1
= 1
2 − x8 a x̂ + y8 b ŷ + 21 − z8 cẑ (16g) C III

2 − x8 + y8 a2 + 2 − z8 a3
1 1

B36 = (x8 + y8 ) a1 + (x8 − y8 ) a2 − z8 a3 = x8 a x̂ − y8 b ŷ − z8 cẑ (16g) C III

B37 = (y8 − x8 ) a1 − (x8 + y8 ) a2 − z8 a3 = −x8 a x̂ − y8 b ŷ − z8 cẑ (16g) C III
     
B38 = 1
2 + x8 − y8 a1 + = 1
2 + x8 a x̂ + y8 b ŷ + 21 − z8 cẑ (16g) C III
   
2 + x8 + y8 a2 + 2 − z8 a3
1 1
     
B39 = 1
2 + x8 + y8 a1 + = 1
2 + x8 a x̂ − y8 b ŷ + 21 + z8 cẑ (16g) C III
   
2 + x8 − y8 a2 + 2 + z8 a3
1 1

B40 = − (x8 + y8 ) a1 + (y8 − x8 ) a2 + z8 a3 = −x8 a x̂ + y8 b ŷ + z8 cẑ (16g) C III

References:
- M. Wörle and R. Nesper, MgB2 C2 , a new graphite-related refractory compound, J. Alloys Compd. 216, 75–83 (1994),
doi:10.1016/0925-8388(94)91045-6.

Geometry files:
- CIF: pp. 677
- POSCAR: pp. 677

190
Black Phosphorus (A17) Crystal Structure: A_oC8_64_f

Prototype : P
AFLOW prototype label : A_oC8_64_f
Strukturbericht designation : A17
Pearson symbol : oC8
Space group number : 64
Space group symbol : Cmca
AFLOW prototype command : aflow --proto=A_oC8_64_f
--params=a, b/a, c/a, y1 , z1

• Note that α-Ga (pp. 186), black phosphorus (pp. 191), and molecular iodine (pp. 193) have the same AFLOW prototype
label. They are generated by the same symmetry operations with different sets of parameters (--params) specified in
their corresponding CIF files.

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + z1 a3 = y1 b ŷ + z1 cẑ (8 f ) P
       
B2 = 1
2 + y 1 a 1 + 1
2 − y1 a2 + 1
2 + z 1 a3 = 1
2 a x̂ − y 1 b ŷ + 1
2 + z 1 cẑ (8 f ) P
       
B3 = 2 − y1 a1 + 2 + y1 a2 + 2 − z1 a3
1 1 1
= 2 a x̂ + y1 b ŷ + 2 − z1 cẑ
1 1
(8 f ) P
B4 = y1 a1 − y1 a2 − z1 a3 = −y1 b ŷ − z1 cẑ (8 f ) P

References:

191
- A. Brown and S. Rundqvist, Refinement of the crystal structure of black phosphorus, Acta Cryst. 19, 684–685 (1965),
doi:10.1107/S0365110X65004140.

Geometry files:
- CIF: pp. 678
- POSCAR: pp. 678

192
Molecular Iodine (I) Crystal Structure (A14): A_oC8_64_f

Prototype : I
AFLOW prototype label : A_oC8_64_f
Strukturbericht designation : A14
Pearson symbol : oC8
Space group number : 64
Space group symbol : Cmca
AFLOW prototype command : aflow --proto=A_oC8_64_f
--params=a, b/a, c/a, y1 , z1

• Note that α-Ga (pp. 186), black phosphorus (pp. 191), and molecular iodine (pp. 193) have the same AFLOW prototype
label. They are generated by the same symmetry operations with different sets of parameters (--params) specified in
their corresponding CIF files.

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = −y1 a1 + y1 a2 + z1 a3 = y1 b ŷ + z1 cẑ (8 f ) I
       
B2 = 1
2 + y1 a1 + 21 − y1 a2 + 21 + z1 a3 = 1
2 a x̂ − y 1 b ŷ + 1
2 + z 1 cẑ (8 f ) I

193
        
B3 = 1
2 − y1 a1 + 21 + y1 a2 + 21 − z1 a3 = 1
2 a x̂ + y1 b ŷ + 1
2 − z1 cẑ (8 f ) I
B4 = y1 a1 − y1 a2 − z1 a3 = −y1 b ŷ − z1 cẑ (8 f ) I

References:
- C. Petrillo, O. Moze, and R. M. Ibberson, High resolution neutron powder diffraction investigation of the low temperature
crystal structure of molecular iodine (I2 ), Physica B 180-181, 639–641 (1992), doi:10.1016/0921-4526(92)90420-W.

Found in:
- M. Winter, WebElements: the periodic table on the WWW (1993-2015). The University of Sheffield and WebElements Ltd.

Geometry files:
- CIF: pp. 678
- POSCAR: pp. 678

194
α-IrV Crystal Structure: AB_oC8_65_j_g

Prototype : α-IrV
AFLOW prototype label : AB_oC8_65_j_g
Strukturbericht designation : None
Pearson symbol : oC8
Space group number : 65
Space group symbol : Cmmm
AFLOW prototype command : aflow --proto=AB_oC8_65_j_g
--params=a, b/a, c/a, x1 , y2

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 = x1 a x̂ (4g) V
B2 = −x1 a1 − x1 a2 = −x1 a x̂ (4g) V
B3 = −y2 a1 + y2 a2 + 21 a3 = y2 b ŷ + 21 c ẑ (4 j) Ir
B4 = y2 a1 − y2 a2 + 21 a3 = −y2 b ŷ + 12 c ẑ (4 j) Ir

References:

195
- B. C. Giessen and N. J. Grant, New intermediate phases in transition metal systems, III, Acta Cryst. 18, 1080–1081
(1965), doi:10.1107/S0365110X65002566.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4139.

Geometry files:
- CIF: pp. 679
- POSCAR: pp. 679

196
Ga3Pt5 Structure: A3B5_oC16_65_ah_bej

Prototype : Ga3 Pt5

AFLOW prototype label : A3B5_oC16_65_ah_bej
Strukturbericht designation : None
Pearson symbol : oC16
Space group number : 65
Space group symbol : Cmmm
AFLOW prototype command : aflow --proto=A3B5_oC16_65_ah_bej
--params=a, b/a, c/a, x4 , y5

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ga I
B2 = 1
2 a1 + 12 a2 = 1
2 a x̂ (2b) Pt I
B3 = 1
2 a2 = 1
4 a x̂ + 41 b ŷ (4e) Pt II
B4 = 1
2 a1 = 1
4 a x̂ + 43 b ŷ (4e) Pt II
B5 = x4 a1 + x4 a2 + 21 a3 = x4 a x̂ + 12 cẑ (4h) Ga II

197
 B6 = −x4 a1 − x4 a2 + 12 a3 = −x4 a x̂ + 21 cẑ (4h) Ga II
B7 = −y5 a1 + y5 a2 + 12 a3 = y5 b ŷ + 21 cẑ (4 j) Pt III
B8 = y5 a1 − y5 a2 + 12 a3 = −y5 b ŷ + 21 cẑ (4 j) Pt III

References:
- K. Schubert, S. Bhan, W. Burkhardt, R. Gohle, H. G. Meissner, M. Pötzschke, and E. Stolz, Einige strukturelle Ergebnisse
an metallischen Phasen (5), Naturwissenschaften 47, 303 (1960).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 3540.

Geometry files:
- CIF: pp. 679
- POSCAR: pp. 679

198
Predicted CdPt3 (“L13”) Structure: AB3_oC8_65_a_bf

Prototype : CdPt3
AFLOW prototype label : AB3_oC8_65_a_bf
Strukturbericht designation : L13
Pearson symbol : oC8
Space group number : 65
Space group symbol : Cmmm
AFLOW prototype command : aflow --proto=AB3_oC8_65_a_bf
--params=a, b/a, c/a

• This structure has not been experimentally confirmed, but it has frequently been predicted as a low energy structure.
(Hart, 2009) has a review of these calculations. The L13 designation is not official, but we use it here for consistency
with previous literature. Data for this structure comes from the supplemental material of (Hart, 2013).

Base-centered Orthorhombic primitive vectors:

a1 = 1
2 a x̂ − 12 b ŷ
a2 = 1
2 a x̂ + 12 b ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Cd
B2 = 1
2 a1 + 12 a2 = 1
2 a x̂ (2b) Pt I
B3 = 1
2 a2 + 12 a3 = 1
4 a x̂ + 41 b ŷ + 21 c ẑ (4 f ) Pt II
B4 = 1
2 a1 + 12 a3 = 1
4 a x̂ + 43 b ŷ + 21 c ẑ (4 f ) Pt II

199
References:
- G. L. W. Hart, Verifying predictions of the L13 crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration, Phys. Rev.
B 80, 014106 (2009), doi:10.1103/PhysRevB.80.014106.
- G. L. W. Hart, S. Curtarolo, T. B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in
Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach, Phys. Rev. X 3,
041035 (2013), doi:10.1103/PhysRevX.3.041035. Data in supplementary material.

Geometry files:
- CIF: pp. 680
- POSCAR: pp. 680

200
TlF (B24) Structure: AB_oF8_69_a_b

Prototype : TlF
AFLOW prototype label : AB_oF8_69_a_b
Strukturbericht designation : B24
Pearson symbol : oF8
Space group number : 69
Space group symbol : Fmmm
AFLOW prototype command : aflow --proto=AB_oF8_69_a_b
--params=a, b/a, c/a

• Although this is the B24 structure defined in Strukturbericht, it is not the currently accepted structure for TlF. See
(Berastegui, 2000) and the TlF-II page. This is a slight distortion of the rock salt (B1) structure.

Face-centered Orthorhombic primitive vectors:

a1 = 1
2 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) F
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 b ŷ + 21 c ẑ (4b) Tl

References:

201
- J. A. A. Ketelaar, Die Kristallstruktur des Thallofluorids, Zeitschrift für Kristallographie - Crystalline Materials 92, 30–38
(1935), doi:10.1524/zkri.1935.92.1.30.

Found in:
- P. Berastegui and S. Hull, The Crystal Structures of Thallium(I) Fluoride, J. Solid State Chem. 150, 266–275 (2000),
doi:10.1006/jssc.1999.8587.

Geometry files:
- CIF: pp. 680
- POSCAR: pp. 680

202
γ-Pu Structure: A_oF8_70_a

Prototype : γ-Pu
AFLOW prototype label : A_oF8_70_a
Strukturbericht designation : None
Pearson symbol : oF8
Space group number : 70
Space group symbol : Fddd
AFLOW prototype command : aflow --proto=A_oF8_70_a
--params=a, b/a, c/a

• It is obvious from the coordinates that this is an extremely distorted diamond (A4) structure, but, as noted by (Donohue,
1982), it can also be considered as a distorted hcp (A3) structure.

Face-centered Orthorhombic primitive vectors:

a1 = 1
2 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 18 a2 + 81 a3 = 1
8 a x̂ + 81 b ŷ + 81 c ẑ (8a) Pu
B2 = 7
8 a1 + 78 a2 + 87 a3 = 7
8 a x̂ + 87 b ŷ + 87 c ẑ (8a) Pu

References:
- W. H. Zachariasen and F. H. Ellinger, Crystal chemical studies of the 5f-series of elements. XXIV. The crystal structure

203
and thermal expansion of γ-plutonium, Acta Cryst. 8, 431–433 (1955), doi:10.1107/S0365110X55001357.
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982).

Geometry files:
- CIF: pp. 680
- POSCAR: pp. 681

204
TiSi2 (C54) Structure: A2B_oF24_70_e_a

Prototype : TiSi2
AFLOW prototype label : A2B_oF24_70_e_a
Strukturbericht designation : C54
Pearson symbol : oF24
Space group number : 70
Space group symbol : Fddd
AFLOW prototype command : aflow --proto=A2B_oF24_70_e_a
--params=a, b/a, c/a, x2

Face-centered Orthorhombic primitive vectors:

a1 = 1
2 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 18 a2 + 18 a3 = 1
8 a x̂ + 18 b ŷ + 81 c ẑ (8a) Ti
B2 = 7
8a1 + 78 a2 + 78 a3 = 7
8 a x̂ + 78 b ŷ + 87 c ẑ (8a) Ti
 
B3 = 1
4 − x 2 a1 + x2 a2 + x2 a3 = x2 a x̂ + 81 b ŷ + 18 c ẑ (16e) Si
     
B4 = x2 a1 + 14 − x2 a2 + 41 − x2 a3 = 4 − x2 a x̂ + 8 b ŷ + 8 c ẑ
1 1 1
(16e) Si

205
  
B5 = + x2 a1 − x2 a2 + −x2 a3
3
4 = −x2 a x̂ + 38 b ŷ + 83 c ẑ (16e) Si
     
B6 = −x2 a1 + 34 + x2 a2 + 34 + x2 a3 = 3
4 + x2 a x̂ + 83 b ŷ + 83 c ẑ (16e) Si

References:
- W. Jeitschko, Refinement of the crystal structure of TiSi2 and some comments on bonding in TiSi2 and related compounds,
Acta Crystallogr. Sect. B Struct. Sci. 33, 2347–2348 (1977), doi:10.1107/S0567740877008462.

Geometry files:
- CIF: pp. 681
- POSCAR: pp. 681

206
α-S (A16) Structure: A_oF128_70_4h

Prototype : α-S
AFLOW prototype label : A_oF128_70_4h
Strukturbericht designation : A16
Pearson symbol : oF128
Space group number : 70
Space group symbol : Fddd
AFLOW prototype command : aflow --proto=A_oF128_70_4h
--params=a, b/a, c/a, x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4

Face-centered Orthorhombic primitive vectors:

a1 = 1
2 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = (y1 + z1 − x1 ) a1 + = x1 a x̂ + y1 b ŷ + z1 c ẑ (32h) SI
(z1 + x1 − y1 ) a2 +
(x1 + y1 − z1 ) a3
   
B2 = (x1 − y1 + z1 ) a1 + = 1
4 − x1 a x̂ + 14 − y1 b ŷ + z1 c ẑ (32h) SI
 (y1 + z1 − x1 ) a2 +
1
2 − x1 − y1 − z1 a3
   
B3 =  (x1 + y1 − z1 ) a1 + = 1
4 − x1 a x̂ + y1 b ŷ + 41 − z1 c ẑ (32h) SI
2 − x1 − y1 − z1 a2 +
1

(y1 + z1 − x1 ) a3

207
      
B4 = 1
2 − x1 − y1 − z1 a1 + = x1 a x̂ + 1
4 − y1 b ŷ + 14 − z1 c ẑ (32h) SI
(x1 + y1 − z1 ) a2 +
(x1 − y1 + z1 ) a3
B5 = (x1 − y1 − z1 ) a1 + = −x1 a x̂ − y1 b ŷ − z1 c ẑ (32h) SI
(y1 − z1 − x1 ) a2 +
(z1 − x1 − y1 ) a3
   
B6 = (y1 − z1 − x1 ) a1 + = 1
4 + x1 a x̂ + 14 + y1 b ŷ − z1 c ẑ (32h) SI
 (x1 − y1 − z1 ) a2 +
2 + x1 + y1 + z1 a3
1
   
B7 =  (z1 − x1 − y1 ) a1 + = 1
4 + x1 a x̂ − y1 b ŷ + 41 + z1 c ẑ (32h) SI
2 + x1 + y1 + z1 a2 +
1

(x1 − y1 − z1 ) a3
     
B8 = 1
2 + x 1 + y1 + z 1 a1 + = −x1 a x̂+ 1
4 + y1 b ŷ+ 41 + z1 c ẑ (32h) SI
(z1 − x1 − y1 ) a2 +
(y1 − z1 − x1 ) a3
B9 = (y2 + z2 − x2 ) a1 + = x2 a x̂ + y2 b ŷ + z2 c ẑ (32h) S II
(z2 + x2 − y2 ) a2 +
(x2 + y2 − z2 ) a3
   
B10 = (x2 − y2 + z2 ) a1 + = 1
4 − x2 a x̂ + 14 − y2 b ŷ + z2 c ẑ (32h) S II
 2 + z2 − x2 ) a2 +
(y
1
2 − x2 − y2 − z2 a3
   
B11 =  (x2 + y2 − z2 ) a1 + = 1
4 − x2 a x̂ + y2 b ŷ + 41 − z2 c ẑ (32h) S II
2 − x2 − y2 − z2 a2 +
1

(y2 + z2 − x2 ) a3
     
B12 = 2 − x2 − y2 − z2 a1 +
1
= x2 a x̂ + 1
4 − y2 b ŷ + 14 − z2 c ẑ (32h) S II
(x2 + y2 − z2 ) a2 +
(x2 − y2 + z2 ) a3
B13 = (x2 − y2 − z2 ) a1 + = −x2 a x̂ − y2 b ŷ − z2 c ẑ (32h) S II
(y2 − z2 − x2 ) a2 +
(z2 − x2 − y2 ) a3
   
B14 = (y2 − z2 − x2 ) a1 + = 1
4 + x2 a x̂ + 14 + y2 b ŷ − z2 c ẑ (32h) S II
 2 − y2 − z2 ) a2 +
(x
2 + x2 + y2 + z2 a3
1
   
B15 =  (z2 − x2 − y2 ) a1 + = 1
4 + x2 a x̂ − y2 b ŷ + 41 + z2 c ẑ (32h) S II
2 + x2 + y2 + z2 a2 +
1

(x2 − y2 − z2 ) a3
     
B16 = 1
2 + x 2 + y2 + z 2 a1 + = −x2 a x̂+ 1
4 + y2 b ŷ+ 41 + z2 c ẑ (32h) S II
(z2 − x2 − y2 ) a2 +
(y2 − z2 − x2 ) a3
B17 = (y3 + z3 − x3 ) a1 + = x3 a x̂ + y3 b ŷ + z3 c ẑ (32h) S III
(z3 + x3 − y3 ) a2 +
(x3 + y3 − z3 ) a3
   
B18 = (x3 − y3 + z3 ) a1 + = 1
4 − x3 a x̂ + 14 − y3 b ŷ + z3 c ẑ (32h) S III
 (y3 + z3 − x3 ) a2 +
1
2 − x3 − y3 − z3 a3
   
B19 =  (x3 + y3 − z3 ) a1 + = 1
4 − x3 a x̂ + y3 b ŷ + 41 − z3 c ẑ (32h) S III
2 − x3 − y3 − z3 a2 +
1

(y3 + z3 − x3 ) a3

208
      
B20 = 1
2 − x3 − y3 − z3 a1 + = x3 a x̂ + 1
4 − y3 b ŷ + 14 − z3 c ẑ (32h) S III
(x3 + y3 − z3 ) a2 +
(x3 − y3 + z3 ) a3
B21 = (x3 − y3 − z3 ) a1 + = −x3 a x̂ − y3 b ŷ − z3 c ẑ (32h) S III
(y3 − z3 − x3 ) a2 +
(z3 − x3 − y3 ) a3
   
B22 = (y3 − z3 − x3 ) a1 + = 1
4 + x3 a x̂ + 14 + y3 b ŷ − z3 c ẑ (32h) S III
 (x3 − y3 − z3 ) a2 +
2 + x3 + y3 + z3 a3
1
   
B23 =  (z3 − x3 − y3 ) a1 + = 1
4 + x3 a x̂ − y3 b ŷ + 41 + z3 c ẑ (32h) S III
2 + x3 + y3 + z3 a2 +
1

(x3 − y3 − z3 ) a3
     
B24 = 1
2 + x 3 + y3 + z 3 a1 + = −x3 a x̂+ 1
4 + y3 b ŷ+ 41 + z3 c ẑ (32h) S III
(z3 − x3 − y3 ) a2 +
(y3 − z3 − x3 ) a3
B25 = (y4 + z4 − x4 ) a1 + = x4 a x̂ + y4 b ŷ + z4 c ẑ (32h) S IV
(z4 + x4 − y4 ) a2 +
(x4 + y4 − z4 ) a3
   
B26 = (x4 − y4 + z4 ) a1 + = 1
4 − x4 a x̂ + 14 − y4 b ŷ + z4 c ẑ (32h) S IV
 (y4 + z4 − x4 ) a2 +
1
2 − x4 − y4 − z4 a3
   
B27 =  (x4 + y4 − z4 ) a1 + = 1
4 − x4 a x̂ + y4 b ŷ + 41 − z4 c ẑ (32h) S IV
2 − x4 − y4 − z4 a2 +
1

(y4 + z4 − x4 ) a3
     
B28 = 2 − x4 − y4 − z4 a1 +
1
= x4 a x̂ + 1
4 − y4 b ŷ + 14 − z4 c ẑ (32h) S IV
(x4 + y4 − z4 ) a2 +
(x4 − y4 + z4 ) a3
B29 = (x4 − y4 − z4 ) a1 + = −x4 a x̂ − y4 b ŷ − z4 c ẑ (32h) S IV
(y4 − z4 − x4 ) a2 +
(z4 − x4 − y4 ) a3
   
B30 = (y4 − z4 − x4 ) a1 + = 1
4 + x4 a x̂ + 14 + y4 b ŷ − z4 c ẑ (32h) S IV
 4 − y4 − z4 ) a2 +
(x
2 + x4 + y4 + z4 a3
1
   
B31 =  (z4 − x4 − y4 ) a1 + = 1
4 + x4 a x̂ − y4 b ŷ + 41 + z4 c ẑ (32h) S IV
2 + x4 + y4 + z4 a2 +
1

(x4 − y4 − z4 ) a3
     
B32 = 1
2 + x 4 + y4 + z 4 a1 + = −x4 a x̂+ 1
4 + y4 b ŷ+ 41 + z4 c ẑ (32h) S IV
(z4 − x4 − y4 ) a2 +
(y4 − z4 − x4 ) a3

References:
- S. J. Rettig and J. Trotter, Refinement of the structure of orthorhombic sulfur, α-S8 , Acta Crystallographic C 43,
2260–2262 (1987), doi:10.1107/S0108270187088152.

Geometry files:
- CIF: pp. 682
- POSCAR: pp. 682

209
ReSi2 Structure: AB2_oI6_71_a_i

Prototype : ReSi2
AFLOW prototype label : AB2_oI6_71_a_i
Strukturbericht designation : None
Pearson symbol : oI6
Space group number : 71
Space group symbol : Immm
AFLOW prototype command : aflow --proto=AB2_oI6_71_a_i
--params=a, b/a, c/a, z2

Body-centered Orthorhombic primitive vectors:

a1 = − 21 a x̂ + 12 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 b ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Re
B2 = z2 a1 + z2 a2 = z2 c ẑ (4i) Si
B3 = −z2 a1 − z2 a2 = −z2 c ẑ (4i) Si

References:
- T. Siegrist, F. Hulliger, and G. Travaglini, The crystal structure and some properties of ReSi2 , J. Less-Common Met. 92,
119–129 (1983), doi:10.1016/0022-5088(83)90233-3.

Geometry files:
- CIF: pp. 682
- POSCAR: pp. 683

210
MoPt2 Structure: AB2_oI6_71_a_g

Prototype : MoPt2
AFLOW prototype label : AB2_oI6_71_a_g
Strukturbericht designation : None
Pearson symbol : oI6
Space group number : 71
Space group symbol : Immm
AFLOW prototype command : aflow --proto=AB2_oI6_71_a_g
--params=a, b/a, c/a, y2

Body-centered Orthorhombic primitive vectors:

a1 = − 21 a x̂ + 12 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 b ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Mo
B2 = y2 a1 + y2 a3 = y2 b ŷ (4g) Pt
B3 = −y2 a1 − y2 a3 = −y2 b ŷ (4g) Pt

References:
- K. Schubert, W. Burkhardt, P. Esslinger, E. Günzel, H. G. Meissner, W. Schütt, J. Wegst, and M. Wilkens, Einige
strukturelle Ergebnisse an metallischen Phasen, Naturwissenschaften 43, 248–249 (1956), doi:10.1007/BF00617585.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

211
Geometry files:
- CIF: pp. 683
- POSCAR: pp. 683

212
SiS2 Structure: A2B_oI12_72_j_a

Prototype : SiS2
AFLOW prototype label : A2B_oI12_72_j_a
Strukturbericht designation : C42
Pearson symbol : oI12
Space group number : 72
Space group symbol : Ibam
AFLOW prototype command : aflow --proto=A2B_oI12_72_j_a
--params=a, b/a, c/a, x2 , y2

Other compounds with this structure:

• SeS2

Body-centered Orthorhombic primitive vectors:

a1 = − 21 a x̂ + 12 b ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 b ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 b ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 41 a2 = 1
4 c ẑ (4a) Si
B2 = 3
4 a1 + 43 a2 = 3
4 c ẑ (4a) Si
B3 = y2 a1 + x2 a2 + (x2 + y2 ) a3 = x2 a x̂ + y2 b ŷ (8 j) S
B4 = −y2 a1 − x2 a2 − (x2 + y2 ) a3 = −x2 a x̂ − y2 b ŷ (8 j) S
   
B5 = 2 + y2 a1 + 2 − x2 a2 + (−x2 + y2 ) a3
1 1
= −x2 a x̂y2 b ŷ + 12 c ẑ (8 j) S
   
B6 = 2 − y2 a1 + 2 + x2 a2 + (x2 − y2 ) a3
1 1
= x2 a x̂ − y2 b ŷ + 21 c ẑ (8 j) S
213
References:
- J. Peters and B. Krebs, Silicon disulphide and silicon diselenide: a reinvestigation, Acta Crystallographic B 38,
1270–1272 (1982), doi:10.1107/S0567740882005469.

Geometry files:
- CIF: pp. 683
- POSCAR: pp. 684

214
BPO4 (H07) Structure: AB4C_tI12_82_c_g_a

Prototype : BPO4
AFLOW prototype label : AB4C_tI12_82_c_g_a
Strukturbericht designation : H07
Pearson symbol : tI12
Space group number : 82
Space group symbol : I4̄
AFLOW prototype command : aflow --proto=AB4C_tI12_82_c_g_a
--params=a, c/a, x3 , y3 , z3

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) P
B2 = 3
4 a1 + 14 a2 + 12 a3 = 1
2 a ŷ + 14 c ẑ (2c) B
B3 = (y3 + z3 ) a1 + (z3 + x3 ) a2 + (x3 + y3 ) a3 = x3 a x̂ + y3 a ŷ + z3 c ẑ (8g) O
B4 = (z3 − y3 ) a1 + (z3 − x3 ) a2 − (x3 + y3 ) a3 = −x3 a x̂ − y3 a ŷ + z3 c ẑ (8g) O
B5 = − (z3 + x3 ) a1 + (y3 − z3 ) a2 + (y3 − x3 ) a3 = y3 a x̂ − x3 a ŷ − z3 c ẑ (8g) O
B6 = (x3 − z3 ) a1 − (y3 + z3 ) a2 + (x3 − y3 ) a3 = −y3 a x̂ + x3 a ŷ − z3 c ẑ (8g) O

References:

215
- M. Schmidt, B. Ewald, Y. Prots, R. Cardoso-Gil, M. Armbrüster, I. Loa, L. Zhang, Y.-X. Huang, U. Schwarz, and
R. Kniep, Growth and Characterization of BPO4 Single Crystals, Z. Anorg. Allg. Chem. 630, 655–662 (2004),
doi:10.1002/zaac.200400002.

Geometry files:
- CIF: pp. 684
- POSCAR: pp. 684

216
CdAl2S4 (E3) Structure: A2BC4_tI14_82_bc_a_g

Prototype : CdAl2 S4
AFLOW prototype label : A2BC4_tI14_82_bc_a_g
Strukturbericht designation : E3
Pearson symbol : tI14
Space group number : 82
Space group symbol : I4̄
AFLOW prototype command : aflow --proto=A2BC4_tI14_82_bc_a_g
--params=a, c/a, x4 , y4 , z4

Other compounds with this structure:

• CoGa2 S4 , FeGa2 S4 , HgGa2 Te4 , ZnGa2 S4 , HgAl2 S4 , numerous others.

• When c = 2a and x = y = 1/4, and z = 1/8 the atoms are on the sites of the diamond (A4) structure, but of course there
are defects. Removing the Al-I (2b) atom transforms this to the BPO4 (H07 ) structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Cd
B2 = 1
2 a1 + 21 a2 = 1
2 c ẑ (2b) Al I

217
 B3 = 3
4 a1 + 14 a2 + 12 a3 = 1
2 a ŷ + 14 c ẑ (2c) Al II
B4 = (y4 + z4 ) a1 + (z4 + x4 ) a2 + (x4 + y4 ) a3 = x4 a x̂ + y4 a ŷ + z4 c ẑ (8g) S
B5 = (z4 − y4 ) a1 + (z4 − x4 ) a2 − (x4 + y4 ) a3 = −x4 a x̂ − y4 a ŷ + z4 c ẑ (8g) S
B6 = − (z4 + x4 ) a1 + (y4 − z4 ) a2 + (y4 − x4 ) a3 = y4 a x̂ − x4 a ŷ − z4 c ẑ (8g) S
B7 = (x4 − z4 ) a1 − (y4 + z4 ) a2 + (x4 − y4 ) a3 = −y4 a x̂ + x4 a ŷ − z4 c ẑ (8g) S

References:
- H. Hahn, G. Frank, W. Klingler, A. Störger, and G. Störger, Untersuchungen über ternäre Chalkogenide. VI. Über ternäre
Chalogenide des Aluminiums, Galliums und Indiums mit Zink, Cadmium und Quecksilber, Z. Anorg. Allg. Chem. 279,
241–270 (1955), doi:10.1002/zaac.19552790502.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 684
- POSCAR: pp. 684

218
PdS (B34) Structure: AB_tP16_84_cej_k

Prototype : PdS
AFLOW prototype label : AB_tP16_84_cej_k
Strukturbericht designation : B34
Pearson symbol : tP16
Space group number : 84
Space group symbol : P42 /m
AFLOW prototype command : aflow --proto=AB_tP16_84_cej_k
--params=a, c/a, x3 , y3 , x4 , y4 , z4

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a2 = 1
2 a ŷ (2c) Pd I
B2 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 21 c ẑ (2c) Pd I
B3 = 1
4 a3 = 1
4 c ẑ (2e) Pd II
B4 = 3
4 a3 = 3
4 c ẑ (2e) Pd II
B5 = x3 a1 + y3 a2 = x3 a x̂ + y3 a ŷ (4 j) Pd III
B6 = −x3 a1 − y3 a2 = −x3 a x̂ − y3 a ŷ (4 j) Pd III

219
 B7 = −y3 a1 + x3 a2 + 12 a3 = −y3 a x̂ + x3 a ŷ + 12 c ẑ (4 j) Pd III
B8 = y3 a1 − x3 a2 + 12 a3 = y3 a x̂ − x3 a ŷ + 21 c ẑ (4 j) Pd III
B9 = x4 a1 + y4 a2 + z4 a3 = x4 a x̂ + y4 a ŷ + z4 c ẑ (8k) S
B10 = −x4 a1 − y4 a2 + z4 a3 = −x4 a x̂ − y4 a ŷ + z4 c ẑ (8k) S
   
B11 = −y4 a1 + x4 a2 + 21 + z4 a3 = −y4 a x̂ + x4 a ŷ + 21 + z4 c ẑ (8k) S
   
B12 = y4 a1 − x4 a2 + 21 + z4 a3 = y4 a x̂ − x4 a ŷ + 21 + z4 c ẑ (8k) S
B13 = −x4 a1 − y4 a2 − z4 a3 = −x4 a x̂ − y4 a ŷ − z4 c ẑ (8k) S
B14 = x4 a1 + y4 a2 − z4 a3 = x4 a x̂ + y4 a ŷ − z4 c ẑ (8k) S
   
B15 = y4 a1 − x4 a2 + 21 − z4 a3 = y4 a x̂ − x4 a ŷ + 21 − z4 c ẑ (8k) S
   
B16 = −y4 a1 + x4 a2 + 21 − z4 a3 = −y4 a x̂ + x4 a ŷ + 21 − z4 c ẑ (8k) S

References:
- N. E. Brese, P. J. Squattrito, and J. A. Ibers, Reinvestigation of the structure of PdS, Acta Crystallogr. C 41, 1829–1830
(1985), doi:10.1107/S0108270185009623.

Geometry files:
- CIF: pp. 685
- POSCAR: pp. 685

220
Ti5Te4 Structure: A4B5_tI18_87_h_ah

Prototype : Ti5 Te4

AFLOW prototype label : A4B5_tI18_87_h_ah
Strukturbericht designation : None
Pearson symbol : tI18
Space group number : 87
Space group symbol : I4/m
AFLOW prototype command : aflow --proto=A4B5_tI18_87_h_ah
--params=a, c/a, x2 , y2 , x3 , y3

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ti I
B2 = y2 a1 + x2 a2 + (x2 + y2 ) a3 = x2 a x̂ + y2 a ŷ (8h) Te

221
 B3 = −y2 a1 − x2 a2 − (x2 + y2 ) a3 = −x2 a x̂ − y2 a ŷ (8h) Te
B4 = x2 a1 − y2 a2 + (x2 − y2 ) a3 = −y2 a x̂ + x2 a ŷ (8h) Te
B5 = −x2 a1 + y2 a2 + (y2 − x2 ) a3 = y2 a x̂ − x2 a ŷ (8h) Te
B6 = y3 a1 + x3 a2 + (x3 + y3 ) a3 = x3 a x̂ + y3 a ŷ (8h) Ti II
B7 = −y3 a1 − x3 a2 − (x3 + y3 ) a3 = −x3 a x̂ − y3 a ŷ (8h) Ti II
B8 = x3 a1 − y3 a2 + (x3 − y3 ) a3 = −y3 a x̂ + x3 a ŷ (8h) Ti II
B9 = −x3 a1 + y3 a2 + (y3 − x3 ) a3 = y3 a x̂ − x3 a ŷ (8h) Ti II

References:
- F. Grønvold, A. Kjekshus, and F. Raaum, The crystal structure of Ti5 Te4 , Acta Cryst. 14, 930–934 (1961),
doi:10.1107/S0365110X61002722.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 5321.

Geometry files:
- CIF: pp. 685
- POSCAR: pp. 685

222
Ni4Mo (D1a) Structure: AB4_tI10_87_a_h

Prototype : Ni4 Mo
AFLOW prototype label : AB4_tI10_87_a_h
Strukturbericht designation : D1a
Pearson symbol : tI10
Space group number : 87
Space group symbol : I4/m
AFLOW prototype command : aflow --proto=AB4_tI10_87_a_h
--params=a, c/a, x2 , y2

Other compounds with this structure:

• Ag4 Lu, Ag4 Sc, Au4 Cr, Au4 Er, Au4 Ho, Au4 Lu, Au4 Mn, Au4 V, Au4 Yb, Ni4 W

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Mo
B2 = y2 a1 + x2 a2 + (x2 + y2 ) a3 = x2 a x̂ + y2 a ŷ (8h) Ni
B3 = −y2 a1 − x2 a2 − (x2 + y2 ) a3 = −x2 a x̂ − y2 a ŷ (8h) Ni
B4 = x2 a1 − y2 a2 + (x2 − y2 ) a3 = −y2 a x̂ + x2 a ŷ (8h) Ni
B5 = −x2 a1 + y2 a2 + (y2 − x2 ) a3 = y2 a x̂ − x2 a ŷ (8h) Ni
223
References:
- D. Harker, The Crystal Structure of Ni4 Mo, J. Chem. Phys. 12, 315 (1944), doi:10.1063/1.1723945.

Geometry files:
- CIF: pp. 686
- POSCAR: pp. 686

224
α-Cristobalite (SiO2, low) Structure: A2B_tP12_92_b_a

Prototype : SiO2
AFLOW prototype label : A2B_tP12_92_b_a
Strukturbericht designation : None
Pearson symbol : tP12
Space group number : 92
Space group symbol : P41 21 2
AFLOW prototype command : aflow --proto=A2B_tP12_92_b_a
--params=a, c/a, x1 , x2 , y2 , z2

Other compounds with this structure:

• TeO2 paratellurite, BeF2

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 = x1 a x̂ + x1 a ŷ (4a) Si
B2 = −x1 a1 − x1 a2 + 21 a3 = −x1 a x̂ − x1 a ŷ + 21 c ẑ (4a) Si
       
B3 = 1
2 − x 1 a 1 + 1
2 + x 1 a2 + 14 a3 = 1
2 − x1 a x̂ + 1
2 + x 1 a ŷ + 41 c ẑ (4a) Si
       
B4 = 2 + x1 a1 + 2 − x1 a2 + 4 a3
1 1 3
= 2 + x1 a x̂ + 2 − x1 a ŷ + 4 c ẑ
1 1 3
(4a) Si
B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 a ŷ + z2 c ẑ (8b) O

225
    
B6 = −x2 a1 − y2 a2 + 21 + z2 a3 = −x2 a x̂ − y2 a ŷ + 21 + z2 c ẑ (8b) O
       
B7 = 1
2 − y2 a 1 + 1
2 + x 2 a2 + = 1
2 − y 2 a x̂ + 1
+ x 2 a ŷ + (8b) O
  2
4 + z2 a3 4 + z2 c ẑ
1 1
       
B8 = 1
2 + y2 a 1 + 1
2 − x 2 a2 + = 1
2 + y 2 a x̂ + 1
− x 2 a ŷ + (8b) O
  2
4 + z2 a3 4 + z2 c ẑ
3 3
       
B9 = 1
2 − x 2 a 1 + 1
2 + y 2 a2 + = 1
2 − x 2 a x̂ + 1
+ y 2 a ŷ + (8b) O
  2
1 1
4 − z2 a3 4 − z2 c ẑ
       
B10 = 1
2 + x 2 a 1 + 1
2 − y 2 a2 + = 1
2 + x 2 a x̂ + 1
− y 2 a ŷ + (8b) O
  2
3 3
4 − z2 a3 4 − z2 c ẑ
B11 = y2 a1 + x2 a2 − z2 a3 = y2 a x̂ + x2 a ŷ − z2 c ẑ (8b) O
   
B12 = −y2 a1 − x2 a2 + 21 − z2 a3 = −y2 a x̂ − x2 a ŷ + 21 − z2 c ẑ (8b) O

References:
- J. J. Pluth, J. V. Smith, and J. Faber Jr., Crystal structure of low cristobalite at 10, 293, and 473 K: Variation of framework
geometry with temperature, J. Appl. Phys. 57, 1045–1049 (1985), doi:10.1063/1.334545.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4759.

Geometry files:
- CIF: pp. 686
- POSCAR: pp. 686

226
Keatite (SiO2) Structure: A2B_tP36_96_3b_ab

Prototype : SiO2
AFLOW prototype label : A2B_tP36_96_3b_ab
Strukturbericht designation : None
Pearson symbol : tP36
Space group number : 96
Space group symbol : P43 21 2
AFLOW prototype command : aflow --proto=A2B_tP36_96_3b_ab
--params=a, c/a, x1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5

• All references, including (Wyckoff, 1963), (Shropshire, 1959) and (Demuth, 1999) note that keatite can exist in both
space group P41 21 2-D44 (#92) and its enantiomorph P43 21 2-D84 (#96). Wyckoff uses the coordinates proposed by Shrop-
shire and assumes the space group is P41 21 2. He then notes that one of the Si-O bonds in this structure is very long (3.69
Å), and is “so improbable that there is something wrong either with the parameters as stated or the structure itself”. If
we use space group P43 21 2 while retaining Shropshire’s coordinates we obtain a much more convincing structure, one
that looks much like the structure in Shropshire’s Fig. 3. For this reason we place this structure in P43 21 2.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

227
 B1 = x1 a1 + x1 a2 = x1 a x̂ + x1 a ŷ (4a) Si I
B2 = −x1 a1 − x1 a2 + 21 a3 = −x1 a x̂ − x1 a ŷ + 21 c ẑ (4a) Si I
       
B3 = 1
2 − x 1 a 1 + 1
2 + x 1 a2 + 34 a3 = 1
2 − x1 a x̂ + 1
2 + x 1 a ŷ + 43 c ẑ (4a) Si I
       
B4 = 2 + x1 a1 + 2 − x1 a2 + 4 a3
1 1 1
= 2 + x1 a x̂ + 2 − x1 a ŷ + 4 c ẑ
1 1 1
(4a) Si I
B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 a ŷ + z2 c ẑ (8b) OI
   
B6 = −x2 a1 − y2 a2 + 21 + z2 a3 = −x2 a x̂ − y2 a ŷ + 21 + z2 c ẑ (8b) OI
       
B7 = 2 − y2 a1 + 2 + x2 a2 +
1 1
= 2 − y2 a x̂ + 2 + x2 a ŷ +
1 1
(8b) OI
4 + z2 a3 4 + z2 c ẑ
3 3
       
B8 = 2 + y2 a1 + 2 − x2 a2 +
1 1
= 2 + y2 a x̂ + 2 − x2 a ŷ +
1 1
(8b) OI
4 + z2 a3 4 + z2 c ẑ
1 1
       
B9 = 2 − x2 a1 + 2 + y2 a2 +
1 1
= 2 − x2 a x̂ + 2 + y2 a ŷ +
1 1
(8b) OI
3 3
4 − z2 a3 4 − z2 c ẑ
       
B10 = 2 + x2 a1 + 2 − y2 a2 +
1 1
= 2 + x2 a x̂ + 2 − y2 a ŷ +
1 1
(8b) OI
1 1
4 − z2 a3 4 − z2 c ẑ
B11 = y2 a1 + x2 a2 − z2 a3 = y2 a x̂ + x2 a ŷ − z2 c ẑ (8b) OI
   
B12 = −y2 a1 − x2 a2 + 21 − z2 a3 = −y2 a x̂ − x2 a ŷ + 21 − z2 c ẑ (8b) OI
B13 = x3 a1 + y3 a2 + z3 a3 = x3 a x̂ + y3 a ŷ + z3 c ẑ (8b) O II
   
B14 = −x3 a1 − y3 a2 + 12 + z3 a3 = −x3 a x̂ − y3 a ŷ + 21 + z3 c ẑ (8b) O II
       
B15 = 1
2 − y 3 a 1 + 1
2 + x 3 a2 + = 1
2 − y 3 a x̂ + 1
+ x 3 a ŷ + (8b) O II
  2
4 + z3 a3 4 + z3 c ẑ
3 3
       
B16 = 1
2 + y 3 a 1 + 1
2 − x 3 a2 + = 1
2 + y 3 a x̂ + 1
− x 3 a ŷ + (8b) O II
  2
4 + z3 a3 4 + z3 c ẑ
1 1
       
B17 = 1
2 − x 3 a 1 + 1
2 + y 3 a2 + = 1
2 − x 3 a x̂ + 1
+ y 3 a ŷ + (8b) O II
  2
3 3
4 − z3 a3 4 − z3 c ẑ
       
B18 = 1
2 + x 3 a 1 + 1
2 − y 3 a2 + = 1
2 + x 3 a x̂ + 1
− y 3 a ŷ + (8b) O II
  2
1 1
4 − z3 a3 4 − z3 c ẑ
B19 = y3 a1 + x3 a2 − z3 a3 = y3 a x̂ + x3 a ŷ − z3 c ẑ (8b) O II
   
B20 = −y3 a1 − x3 a2 + 21 − z3 a3 = −y3 a x̂ − x3 a ŷ + 21 − z3 c ẑ (8b) O II
B21 = x4 a1 + y4 a2 + z4 a3 = x4 a x̂ + y4 a ŷ + z4 c ẑ (8b) O III
   
B22 = −x4 a1 − y4 a2 + 12 + z4 a3 = −x4 a x̂ − y4 a ŷ + 21 + z4 c ẑ (8b) O III
       
B23 = 2 − y4 a1 + 2 + x4 a2 +
1 1
= 2 − y4 a x̂ + 2 + x4 a ŷ +
1 1
(8b) O III
4 + z4 a3 4 + z4 c ẑ
3 3
       
B24 = 2 + y4 a1 + 2 − x4 a2 +
1 1
= 2 + y4 a x̂ + 2 − x4 a ŷ +
1 1
(8b) O III
4 + z4 a3 4 + z4 c ẑ
1 1
       
B25 = 2 − x4 a1 + 2 + y4 a2 +
1 1
= 2 − x4 a x̂ + 2 + y4 a ŷ +
1 1
(8b) O III
3 3
4 − z4 a3 4 − z4 c ẑ
       
B26 = 2 + x4 a1 + 2 − y4 a2 +
1 1
= 2 + x4 a x̂ + 2 − y4 a ŷ +
1 1
(8b) O III
1 1
4 − z4 a3 4 − z4 c ẑ
B27 = y4 a1 + x4 a2 − z4 a3 = y4 a x̂ + x4 a ŷ − z4 c ẑ (8b) O III

228
    
B28 = −y4 a1 − x4 a2 + 1
2 − z4 a3 = −y4 a x̂ − x4 a ŷ + 1
2 − z4 c ẑ (8b) O III
B29 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 a ŷ + z5 c ẑ (8b) Si II
   
B30 = −x5 a1 − y5 a2 + 12 + z5 a3 = −x5 a x̂ − y5 a ŷ + 21 + z5 c ẑ (8b) Si II
       
B31 = 1
2 − y 5 a 1 + 1
2 + x 5 a2 + = 1
2 − y 5 a x̂ + 1
+ x 5 a ŷ + (8b) Si II
  2
4 + z5 a3 4 + z5 c ẑ
3 3
       
B32 = 1
2 + y 5 a 1 + 1
2 − x 5 a2 + = 1
2 + y 5 a x̂ + 1
− x 5 a ŷ + (8b) Si II
  2
4 + z5 a3 4 + z5 c ẑ
1 1
       
B33 = 2 − x5 a1 + 2 + y5 a2 +
1 1
= 2 − x5 a x̂ + 2 + y5 a ŷ +
1 1
(8b) Si II
3 3
4 − z5 a3 4 − z5 c ẑ
       
B34 = 2 + x5 a1 + 2 − y5 a2 +
1 1
= 2 + x5 a x̂ + 2 − y5 a ŷ +
1 1
(8b) Si II
1 1
4 − z5 a3 4 − z5 c ẑ
B35 = y5 a1 + x5 a2 − z5 a3 = y5 a x̂ + x5 a ŷ − z5 c ẑ (8b) Si II
   
B36 = −y5 a1 − x5 a2 + 21 − z5 a3 = −y5 a x̂ − x5 a ŷ + 21 − z5 c ẑ (8b) Si II

References:
- J. Shropshire, P. P. Keat, and P. A. Vaughan, The crystal structure of keatite, a new form of silica, Zeitschrift für
Kristallographie 112, 409–413 (1959), doi:10.1524/zkri.1959.112.1-6.409.
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn.

Found in:
- T. Demuth, Y. Jeanvoine, J. Hafner, and J. G. Ángyán, Polymorphism in silica studied in the local density and
generalized-gradient approximations, J. Phys. Condens. Matter 11, 3833–3874 (1999), doi:10.1088/0953-8984/11/19/306.

Geometry files:
- CIF: pp. 686
- POSCAR: pp. 687

229
“ST12” Structure of Si: A_tP12_96_ab

Prototype : Si
AFLOW prototype label : A_tP12_96_ab
Strukturbericht designation : None
Pearson symbol : tP12
Space group number : 96
Space group symbol : P43 21 2
AFLOW prototype command : aflow --proto=A_tP12_96_ab
--params=a, c/a, x1 , x2 , y2 , z2

• This is a tetragonally bonded structure which packs more efficiently than diamond. It is seen experimentally in some
silicon and germanium samples and is a staple for testing silicon potentials and first-principles calculations. The
structure shown here is taken from the calculations in (Crain, 1994).

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 = x1 a x̂ + x1 a ŷ (4a) Si I
B2 = −x1 a1 − x1 a2 + 21 a3 = −x1 a x̂ − x1 a ŷ + 21 c ẑ (4a) Si I
       
B3 = 1
2 − x 1 a 1 + 1
2 + x 1 a2 + 34 a3 = 1
2 − x1 a x̂ + 1
2 + x 1 a ŷ + 43 c ẑ (4a) Si I
       
B4 = 2 + x1 a1 + 2 − x1 a2 + 4 a3
1 1 1
= 2 + x1 a x̂ + 2 − x1 a ŷ + 4 c ẑ
1 1 1
(4a) Si I

230
 B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 a ŷ + z2 c ẑ (8b) Si II
   
B6 = −x2 a1 − y2 a2 + 21 + z2 a3 = −x2 a x̂ − y2 a ŷ + 21 + z2 c ẑ (8b) Si II
       
B7 = 1
2 − y 2 a 1 + 1
2 + x 2 a2 + = 1
2 − y 2 a x̂ + 1
+ x 2 a ŷ + (8b) Si II
  2
4 + z2 a3 4 + z2 c ẑ
3 3
       
B8 = 1
2 + y 2 a 1 + 1
2 − x 2 a2 + = 1
2 + y 2 a x̂ + 1
− x 2 a ŷ + (8b) Si II
  2
4 + z2 a3 4 + z2 c ẑ
1 1
       
B9 = 1
2 − x 2 a 1 + 1
2 + y 2 a2 + = 1
2 − x 2 a x̂ + 1
+ y 2 a ŷ + (8b) Si II
  2
3 3
4 − z2 a3 4 − z2 c ẑ
       
B10 = 1
2 + x 2 a 1 + 1
2 − y 2 a2 + = 1
2 + x 2 a x̂ + 1
− y 2 a ŷ + (8b) Si II
  2
1 1
4 − z2 a3 4 − z2 c ẑ
B11 = y2 a1 + x2 a2 − z2 a3 = y2 a x̂ + x2 a ŷ − z2 c ẑ (8b) Si II
   
B12 = −y2 a1 − x2 a2 + 21 − z2 a3 = −y2 a x̂ − x2 a ŷ + 21 − z2 c ẑ (8b) Si II

References:
- J. Crain, S. J. Clark, G. J. Ackland, M. C. Payne, V. Milman, P. D. Hatton, and B. J. Reid, Theoretical study of
high-density phases of covalent semiconductors. I. Ab initio treatment, Phys. Rev. B 49, 5329–5340 (1994),
doi:10.1103/PhysRevB.49.5329.

Geometry files:
- CIF: pp. 687
- POSCAR: pp. 687

231
Tetragonal PZT [Pb(Zr xTi1−x)O3] Structure:
A3BC_tP5_99_bc_a_b

Prototype : Pb(Zr0.52 Ti0.48 )O3

AFLOW prototype label : A3BC_tP5_99_bc_a_b
Strukturbericht designation : None
Pearson symbol : tP5
Space group number : 99
Space group symbol : P4mm
AFLOW prototype command : aflow --proto=A3BC_tP5_99_bc_a_b
--params=a, c/a, z1 , z2 , z3 , z4

• This is a tetragonal ferroelectric distortion of the perovskite structure. In PbZr x Ti1−x O3 (aka PZT) it is found for
x < 0.52. Although the first (2b) site is nearly equally occupied by Zr and Ti atoms, the pictures use Zr atoms.
Compare this to the monoclinic PZT structure. To recover the cubic perovskite structure, take c = a, z1 = 0, z2 = 1/2,
z3 = 0, z4 = 1/2.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (1a) Pb
B2 = 1
2 a1 + 12 a2 + z2 a3 = 1
2 a x̂ + 21 a ŷ + z2 c ẑ (1b) OI
B3 = 1
2 a1 + 12 a2 + z3 a3 = 1
2 a x̂ + 21 a ŷ + z3 c ẑ (1b) Zr

232
 B4 = 1
2 a1 + z4 a3 = 1
2 a x̂ + z4 c ẑ (2c) O II
B5 = 1
2 a2 + z4 a3 = 1
2 a ŷ + z4 c ẑ (2c) O II

References:
- B. Noheda, J. A. Gonzalo, L. E. Cross, R. Guo, S.-E. Park, D. E. Cox, and G. Shirane, Tetragonal-to-monoclinic phase
transition in a ferroelectric perovskite: The structure of PbZr0.52 Ti0.48 O3 , Phys. Rev. B 61, 8687–8695 (2000),
doi:10.1103/PhysRevB.61.8687.

Geometry files:
- CIF: pp. 688
- POSCAR: pp. 688

233
BaS3 (D017) Structure: AB3_tP8_113_a_ce

Prototype : BaS3
AFLOW prototype label : AB3_tP8_113_a_ce
Strukturbericht designation : D017
Pearson symbol : tP8
Space group number : 113
Space group symbol : P4̄21 m
AFLOW prototype command : aflow --proto=AB3_tP8_113_a_ce
--params=a, c/a, z2 , x3 , z3

Other compounds with this structure:

• AgDyTe2 , AgHgTe2 , AgErTe2 , AgTe2 Tm, AgGdTe2 , AgTe2 Y, BaSe3 , BaTe3

• Not to be confused with the other BaS3 structure, which has space group P21 21 2 (#18).

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ba

234
 B2 = 1
2 a1 + 21 a2 = 1
2 a x̂ + 12 a ŷ (2a) Ba
B3 = 1
2 a2 + z2 a3 = 1
2 a ŷ + z2 c ẑ (2c) SI
B4 = 1
2 a1 − z2 a3 = 1
2 a x̂ − z2 c ẑ (2c) SI
   
B5 = x3 a1 + 21 + x3 a2 + z3 a3 = x3 a x̂ + 21 + x3 a ŷ + z3 c ẑ (4e) S II
   
B6 = −x3 a1 + 21 − x3 a2 + z3 a3 = −x3 a x̂ + 21 − x3 a ŷ + z3 c ẑ (4e) S II
   
B7 = 2 + x3 a1 − x3 a2 − z3 a3
1
= 2 + x3 a x̂ − x3 a ŷ − z3 c ẑ
1
(4e) S II
   
B8 = 2 − x3 a1 + x3 a2 − z3 a3
1
= 2 − x3 a x̂ + x3 a ŷ − z3 c ẑ
1
(4e) S II

References:
- S. Yamaoka, J. T. Lemley, J. M. Jenks, and H. Steinfink, Structural chemistry of the polysulfides dibarium trisulfide and
monobarium trisulfide, Inorg. Chem. 14, 129–131 (1975), doi:10.1021/ic50143a027.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1071-1072.

Geometry files:
- CIF: pp. 688
- POSCAR: pp. 688

235
Stannite (Cu2FeS4Sn, H26) Structure:
A2BC4D_tI16_121_d_a_i_b

Prototype : Cu2 FeS4 Sn

AFLOW prototype label : A2BC4D_tI16_121_d_a_i_b
Strukturbericht designation : H26
Pearson symbol : tI16
Space group number : 121
Space group symbol : I4̄2m
AFLOW prototype command : aflow --proto=A2BC4D_tI16_121_d_a_i_b
--params=a, c/a, x4 , z4

Other compounds with this structure:

• Cu2 CdSe4 Sn, CoCu2 S4 Sn, Cu2 GeHgS4 , Cu2 HgS4 Sn, Ag2 FeS4 Sn

• If c = 2a, x = 1/4, and z = 3/8, the atoms are on the sites of the diamond (A4) structure. If, in addition, the Cu, Fe,
and Sn atoms are replaced by a single atom type, the crystal reduces to the zincblende (B3) structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Fe
B2 = 1
2 a1 + 12 a2 = + 21 c ẑ (2b) Sn

236
 B3 = 3
4 a1 + 41 a2 + 12 a3 = 1
2 a ŷ + 41 c ẑ (4d) Cu
B4 = 1
4 a1 + 43 a2 + 12 a3 = 1
2 a x̂ + 41 c ẑ (4d) Cu
B5 = (x4 + z4 ) a1 + (x4 + z4 ) a2 + 2x4 a3 = x4 a x̂ + x4 a ŷ + z4 c ẑ (8i) S
B6 = (z4 − x4 ) a1 + (z4 − x4 ) a2 − 2x4 a3 = −x4 a x̂ − x4 a ŷ + z4 c ẑ (8i) S
B7 = − (x4 + z4 ) a1 + (x4 − z4 ) a2 = x4 a x̂ − x4 a ŷ − z4 c ẑ (8i) S
B8 = (x4 − z4 ) a1 − (x4 + z4 ) a2 = −x4 a x̂ + x4 a ŷ − z4 c ẑ (8i) S

References:
- L. O. Brockway, The Crystal Structure of Stannite, Cu2 FeSnS4 , Zeitschrift für Kristallographie - Crystalline Materials 89,
434–441 (1934), doi:10.1524/zkri.1934.89.1.434.

Geometry files:
- CIF: pp. 688
- POSCAR: pp. 689

237
Chalcopyrite (CuFeS2, E11) Structure: ABC2_tI16_122_a_b_d

Prototype : CuFeS2
AFLOW prototype label : ABC2_tI16_122_a_b_d
Strukturbericht designation : E11
Pearson symbol : tI16
Space group number : 122
Space group symbol : I4̄2d
AFLOW prototype command : aflow --proto=ABC2_tI16_122_a_b_d
--params=a, c/a, x3

Other compounds with this structure:

• CuInS2 , CuInSe2

• When c = 2a and x3 = 1/8 the atoms are on the sites of the diamond (A4) structure. In this case, if we replace the Fe
atoms by Cu, we get the zincblende (B3) structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Cu
B2 = 3
4 a1 + 14 a2 + 12 a3 = 1
2 a ŷ + 41 c ẑ (4a) Cu
B3 = 1
2 a1 + 12 a2 = 1
2 c ẑ (4b) Fe

238
 B4 = 1
4 a1 + 34 a2 + 12 a3 = 1
2 a x̂ + 41 c ẑ (4b) Fe
   
B5 = 3
8 a1 + 1
8 + x 3 a2 + 1
4 + x3 a3 = x3 a x̂ + 41 a ŷ + 81 c ẑ (8d) S
   
B6 = 7
8 a1 + 1
8 − x 3 a2 + 3
4 − x3 a3 = −x3 a x̂ + 43 a ŷ + 81 c ẑ (8d) S
     
B7 = 7
8 − x 3 a 1 + 1
8 a2 + 1
4 − x3 a3 = 3
4 a x̂ + 1
2 − x 3 a ŷ + 38 c ẑ (8d) S
     
B8 = 7
8 + x 3 a 1 + 5
8 a2 + 3
4 + x3 a3 = 4 a x̂ + 2 + x3 a ŷ + 8 c ẑ
1 1 3
(8d) S

References:
- S. R. Hall and J. M. Stewart, The Crystal Structure Refinement of Chalcopyrite, CuFeS2 , Acta Crystallogr. Sect. B Struct.
Sci. 29, 579–585 (1973), doi:10.1107/S0567740873002943.
- S. C. Abrahams and J. L. Bernstein, Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice
distortion in AI BII CV2 I and AII BIV CV2 type chalcopyrites, J. Chem. Phys. 59, 5415–5422 (1973), doi:10.1063/1.1679891.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 2808.

Geometry files:
- CIF: pp. 689
- POSCAR: pp. 689

239
HoCoGa5 Structure: AB5C_tP7_123_b_ci_a

Prototype : HoCoGa5
AFLOW prototype label : AB5C_tP7_123_b_ci_a
Strukturbericht designation : None
Pearson symbol : tP7
Space group number : 123
Space group symbol : P4/mmm
AFLOW prototype command : aflow --proto=AB5C_tP7_123_b_ci_a
--params=a, c/a, z4

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Ho
B2 = 1
2 a3 = 1
2 c ẑ (1b) Co
B3 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (1c) Ga I
B4 = 1
2 a2 + z4 a3 = 1
2 a ŷ + z4 c ẑ (4i) Ga II
B5 = 1
2 a1 + z4 a3 = 1
2 a x̂ + z4 c ẑ (4i) Ga II
B6 = 1
2 a2 − z4 a3 = 1
2 a ŷ − z4 c ẑ (4i) Ga II
B7 = 1
2 a1 − z4 a3 = 1
2 a x̂ − z4 c ẑ (4i) Ga II

240
References:
- Y. Grin, Y. P. Yarmolyuk, and E. I. Gladyshevskii, Kristallicheskie struktury soedinenij R2 COGa8 (R = Sm, Gd, Tb, Dy,
Ho, Er, Tm, Lu, Y) i RCoGa5 (R = Gd, Tb, Dy, Ho, Er, Tm, Lu, Y), Kristallografiya 24, 242–246 (1979).

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 689
- POSCAR: pp. 690

241
CuTi3 (L60) Structure: AB3_tP4_123_a_ce

Prototype : CuTi3
AFLOW prototype label : AB3_tP4_123_a_ce
Strukturbericht designation : L60
Pearson symbol : tP4
Space group number : 123
Space group symbol : P4/mmm
AFLOW prototype command : aflow --proto=AB3_tP4_123_a_ce
--params=a, c/a

• This is a tetragonal distortion of the L12 (Cu3 Au) structure. When c = a the atoms are at the positions of a face-centered
cubic lattice. If we replace the Ti I atom by Cu, then the system reduces to the L10 (CuAu) structure. Interestingly,
(Massalski, 1986) lists no stable or metastable structures with composition CuTi3 .

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cu
B2 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (1c) Ti I
B3 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 12 c ẑ (2e) Ti II
B4 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 12 c ẑ (2e) Ti II

242
References:
- N. Karlsson, An X-ray study of the phases in the copper-titanium system, J. Inst. Met. 79, 391–405 (1951).
- T. B. Massalski, H. Okamoto, P. R. Subramanian, and L. Kacprzak, eds., Binary Alloy Phase Diagrams (American
Society for Metals, Materials Park, OH, 1990).

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 690
- POSCAR: pp. 690

243
CuAu (L10) Structure: AB_tP2_123_a_d

Prototype : CuAu
AFLOW prototype label : AB_tP2_123_a_d
Strukturbericht designation : L10
Pearson symbol : tP2
Space group number : 123
Space group symbol : P4/mmm
AFLOW prototype command : aflow --proto=AB_tP2_123_a_d
--params=a, c/a

√
• When c = 2a the atoms are at the positions of a face-centered cubic lattice. When c = a the atoms are at the positions
of a body-centered cubic lattice.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Au
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 c ẑ (1d) Cu

References:
- P. Bayliss, Revised Unit-Cell Dimensions, Space Group, and Chemical Formula of Some Metallic Materials, Can.
Mineral. 28, 751–755 (1990).

Found in:

244
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 690
- POSCAR: pp. 691

245
CaCuO2 Structure: ABC2_tP4_123_d_a_f

Prototype : CaCuO2
AFLOW prototype label : ABC2_tP4_123_d_a_f
Strukturbericht designation : None
Pearson symbol : tP4
Space group number : 123
Space group symbol : P4/mmm
AFLOW prototype command : aflow --proto=ABC2_tP4_123_d_a_f
--params=a, c/a

• As noted in (Siegrist, 1988) this is the parent structure of the high-temperature cuprate superconductors.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cu
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 c ẑ (1d) Ca
B3 = 1
2 a2 = 1
2 a ŷ (2 f ) O
B4 = 1
2 a1 = 1
2 a x̂ (2 f ) O

References:

246
- T. Siegrist, S. M. Zahurak, D. W. Murphy, and R. S. Roth, The parent structure of the layered high-temperature
superconductors, Nature 334, 231–232 (1988), doi:10.1038/334231a0.

Geometry files:
- CIF: pp. 691
- POSCAR: pp. 691

247
Si2U3 (D5a) Structure: A2B3_tP10_127_g_ah

Prototype : Si2 U3
AFLOW prototype label : A2B3_tP10_127_g_ah
Strukturbericht designation : D5a
Pearson symbol : tP10
Space group number : 127
Space group symbol : P4/mbm
AFLOW prototype command : aflow --proto=A2B3_tP10_127_g_ah
--params=a, c/a, x2 , x3

• If we consider the Si2 dimers as a pseudo-atom, then this is a tetragonal distortion of the Cu3 Au (L12 ) structure.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) UI
B2 = 1
2a1 + 12 a2 = 1
2 a x̂ + 21 a ŷ (2a) UI
   
B3 = x2 a1 + 12 + x2 a2 = x2 a x̂ + 21 + x2 a ŷ (4g) Si

248
    
B4 = −x2 a1 + 12 − x2 a2 = −x2 a x̂ + 12 − x2 a ŷ (4g) Si
   
B5 = 1
2 − x 2 a1 + x2 a2 = 1
2 − x 2 a x̂ + x2 a ŷ (4g) Si
   
B6 = 2 + x2 a1 − x2 a2
1
= 2 + x2 a x̂ − x2 a ŷ
1
(4g) Si
   
B7 = x3 a1 + 12 + x3 a2 + 12 a3 = x3 a x̂ + 21 + x3 a ŷ + 21 c ẑ (4h) U II
   
B8 = −x3 a1 + 12 − x3 a2 + 12 a3 = −x3 a x̂ + 21 − x3 a ŷ + 12 c ẑ (4h) U II
   
B9 = 2 − x3 a1 + x3 a2 + 2 a3
1 1
= 2 − x3 a x̂ + x3 a ŷ + 2 c ẑ
1 1
(4h) U II
   
B10 = 2 + x3 a1 − x3 a2 + 2 a3
1 1
= 2 + x3 a x̂ − x3 a ŷ + 2 c ẑ
1 1
(4h) U II

References:
- K. Remschnig, T. Le Bihan, H. Noël, and P. Rogl, Structural chemistry and magnetic behavior of binary uranium
silicides, J. Solid State Chem. 97, 391–399 (1992), doi:10.1016/0022-4596(92)90048-Z.

Found in:
- P. Villars, K. Cenzual, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, V. Kuprysyuk, I. Savesyuk, and R. Zaremba,
Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag GmbH, Heidelberg, 2012). Accessed through the
Springer Materials site.

Geometry files:
- CIF: pp. 691
- POSCAR: pp. 692

249
AsCuSiZr Structure: ABCD_tP8_129_c_b_a_c

Prototype : AsCuSiZr
AFLOW prototype label : ABCD_tP8_129_c_b_a_c
Strukturbericht designation : None
Pearson symbol : tP8
Space group number : 129
Space group symbol : P4/nmm
AFLOW prototype command : aflow --proto=ABCD_tP8_129_c_b_a_c
--params=a, c/a, z3 , z4

Other compounds with this structure:

• LaOFeAs, AsCuHfSi, As2 CuU, Bi2 CuMn, CoLiSb2 , CuGe2 Hf, LaMnSb2 , NiPrSb2

• This is the parent structure for the iron-pnictide superconductors.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 3
4 a1 + 14 a2 = 3
4 a x̂ + 14 a ŷ (2a) Si
B2 = 1
4 a1 + 34 a2 = 1
4 a x̂ + 34 a ŷ (2a) Si
B3 = 3
4 a1 + 14 a2 + 21 a3 = 3
4 a x̂ + 41 a ŷ + 21 c ẑ (2b) Cu
B4 = 1
4 a1 + 34 a2 + 21 a3 = 1
4 a x̂ + 43 a ŷ + 21 c ẑ (2b) Cu
B5 = 1
4 a1 + 14 a2 + z3 a3 = 1
4 a x̂ + 41 a ŷ + z3 c ẑ (2c) As

250
 B6 = 3
4 a1 + 34 a2 − z3 a3 = 3
4 a x̂ + 43 a ŷ − z3 c ẑ (2c) As
B7 = 1
4 a1 + 14 a2 + z4 a3 = 1
4 a x̂ + 41 a ŷ + z4 c ẑ (2c) Zr
B8 = 3
4 a1 + 34 a2 − z4 a3 = 3
4 a x̂ + 43 a ŷ − z4 c ẑ (2c) Zr

References:
- V. Johnson and W. Jeitschko, ZrCuSiAs: A “filled” PbFCl type, J. Solid State Chem. 11, 161–166 (1974),
doi:10.1016/0022-4596(74)90111-X.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1116.

Geometry files:
- CIF: pp. 692
- POSCAR: pp. 692

251
β-Np (Ad ) Structure: A_tP4_129_ac

Prototype : β-Np
AFLOW prototype label : A_tP4_129_ac
Strukturbericht designation : Ad
Pearson symbol : tP4
Space group number : 129
Space group symbol : P4/nmm
AFLOW prototype command : aflow --proto=A_tP4_129_ac
--params=a, c/a, z2

• When z = 1/2 the atoms in this structure are in the L10 (CuAu) or the A6 (indium) structure. This structure is identical
to the B10 (PbO) structure. Pearson’s Handbook, along with the original papers, give the space group as P421 . However,
as noted by Structure Reports 15, 121 (1951), the correct space group is P4/nmm. P421 is a subgroup of P4/nmm.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 3
4 a1 + 14 a2 = 3
4 a x̂ + 14 a ŷ (2a) Np I
B2 = 1
4 a1 + 34 a2 = 1
4 a x̂ + 34 a ŷ (2a) Np I
B3 = 1
4 a1 + 14 a2 + z2 a3 = 1
4 a x̂ + 41 a ŷ + z2 c ẑ (2c) Np II
B4 = 3
4 a1 + 34 a2 − z2 a3 = 3
4 a x̂ + 43 a ŷ − z2 c ẑ (2c) Np II

252
References:
- W. H. Zachariasen, Crystal chemical studies of the 5f-series of elements. XVIII. Crystal structure studies of neptunium
metal at elevated temperatures, Acta Cryst. 5, 664–667 (1952), doi:10.1107/S0365110X52001805.
- A. J. C. Wilson, Structure Reports Vol. 15: Structure Reports for 1951 (N.V.A. Oosthoek’s Uitgevers, Utrecht, 1958).

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 154-156.

Geometry files:
- CIF: pp. 692
- POSCAR: pp. 693

253
Matlockite (E01, PbFCl) Structure: ABC_tP6_129_c_a_c

Prototype : PbFCl
AFLOW prototype label : ABC_tP6_129_c_a_c
Strukturbericht designation : E01
Pearson symbol : tP6
Space group number : 129
Space group symbol : P4/nmm
AFLOW prototype command : aflow --proto=ABC_tP6_129_c_a_c
--params=a, c/a, z2 , z3

Other compounds with this structure:

• AcOBr, AmOCl, BaHCl, BiOBr, BiOI, CaHBr, CeOCl, DyOCl, LaOI, NdOCl, NpOS, PbFBr, PrOCl, SmOI, SrHI,
ThOTe, UOS, UTe2 , YbOI, others.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 3
4 a1 + 14 a2 = 3
4 a x̂ + 14 a ŷ (2a) F
B2 = 1
4 a1 + 34 a2 = 1
4 a x̂ + 34 a ŷ (2a) F
B3 = 1
4 a1 + 14 a2 + z2 a3 = 1
4 a x̂ + 41 a ŷ + z2 c ẑ (2c) Cl
B4 = 3
4 a1 + 34 a2 − z2 a3 = 3
4 a x̂ + 43 a ŷ − z2 c ẑ (2c) Cl
B5 = 1
4 a1 + 14 a2 + z3 a3 = 1
4 a x̂ + 41 a ŷ + z3 c ẑ (2c) Pb
B6 = 3
4 a1 + 34 a2 − z3 a3 = 3
4 a x̂ + 43 a ŷ − z3 c ẑ (2c) Pb

254
References:
- N. Pasero and N. Perchiazzi, Crystal structure refinement of matlockite, Mineral. Mag. 60, 833–836 (1996).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 693
- POSCAR: pp. 693

255
Cu2Sb (C38) Structure: A2B_tP6_129_ac_c

Prototype : Cu2 Sb
AFLOW prototype label : A2B_tP6_129_ac_c
Strukturbericht designation : C38
Pearson symbol : tP6
Space group number : 129
Space group symbol : P4/nmm
AFLOW prototype command : aflow --proto=A2B_tP6_129_ac_c
--params=a, c/a, z2 , z3

Other compounds with this structure:

• AsCu2 , As2 U, CeSe2 , HoSe2 , GdO2 , HFSb2 , Te2 U, S2 Yb, KMgP, AsKMn, AlGeMn, GeNbSb, SnTeU, numerous
others

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 3
4 a1 + 14 a2 = 3
4 a x̂ + 14 a ŷ (2a) Cu I
B2 = 1
4 a1 + 34 a2 = 1
4 a x̂ + 34 a ŷ (2a) Cu I
B3 = 1
4 a1 + 14 a2 + z2 a3 = 1
4 a x̂ + 41 a ŷ + z2 c ẑ (2c) Cu II
B4 = 3
4 a1 + 34 a2 − z2 a3 = 3
4 a x̂ + 43 a ŷ − z2 c ẑ (2c) Cu II
B5 = 1
4 a1 + 14 a2 + z3 a3 = 1
4 a x̂ + 41 a ŷ + z3 c ẑ (2c) Sb
B6 = 3
4 a1 + 34 a2 − z3 a3 = 3
4 a x̂ + 43 a ŷ − z3 c ẑ (2c) Sb

256
References:
- W. B. Pearson, The Cu2 Sb and related structures, Zeitschrift für Kristallographie 171, 23–39 (1985).

Geometry files:
- CIF: pp. 693
- POSCAR: pp. 694

257
PbO (B10) Structure: AB_tP4_129_a_c

Prototype : PbO
AFLOW prototype label : AB_tP4_129_a_c
Strukturbericht designation : B10
Pearson symbol : tP4
Space group number : 129
Space group symbol : P4/nmm
AFLOW prototype command : aflow --proto=AB_tP4_129_a_c
--params=a, c/a, z2

• When z = 1/2 the atoms in this structure are in the L10 (CuAu) or the A6 (indium) structure. This structure is identical
to the Ad (β-Np) structure.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 3
4 a1 + 14 a2 = 3
4 a x̂ + 14 a ŷ (2a) O
B2 = 1
4 a1 + 34 a2 = 1
4 a x̂ + 34 a ŷ (2a) O
B3 = 1
4 a1 + 14 a2 + z2 a3 = 1
4 a x̂ + 41 a ŷ + z2 c ẑ (2c) Pb
B4 = 3
4 a1 + 34 a2 − z2 a3 = 3
4 a x̂ + 43 a ŷ − z2 c ẑ (2c) Pb

258
References:
- P. Boher, P. Garnier, J. R. Gavarri, and A. W. Hewat, Monoxyde quadratique PbOα(I): Description de la transition
structurale ferroélastique, J. Solid State Chem. 57, 343–350 (1985), doi:10.1016/0022-4596(85)90197-5.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4745.

Geometry files:
- CIF: pp. 694
- POSCAR: pp. 694

259
γ-CuTi (B11) Structure: AB_tP4_129_c_c

Prototype : γ-CuTi
AFLOW prototype label : AB_tP4_129_c_c
Strukturbericht designation : B11
Pearson symbol : tP4
Space group number : 129
Space group symbol : P4/nmm
AFLOW prototype command : aflow --proto=AB_tP4_129_c_c
--params=a, c/a, z1 , z2

Other compounds with this structure:

• AuCu, AlRe, TlF-I (high-temperature)

• When √c = 2a, z1 = 1/8, and z2 = 5/8, the atoms are on the sites of a body-centered cubic lattice. If, on the other hand,
c = 2 2a, with the same xi , the atoms are on the site of a face-centered cubic lattice. This is the phase that Lu et al.
refer to as “Z2”.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 + z1 a3 = 1
4 a x̂ + 41 a ŷ + z1 c ẑ (2c) Cu
B2 = 3
4 a1 + 34 a2 − z1 a3 = 3
4 a x̂ + 43 a ŷ − z1 c ẑ (2c) Cu
B3 = 1
4 a1 + 14 a2 + z2 a3 = 1
4 a x̂ + 41 a ŷ + z2 c ẑ (2c) Ti
B4 = 3
4 a1 + 34 a2 − z2 a3 = 3
4 a x̂ + 43 a ŷ − z2 c ẑ (2c) Ti

260
References:
- V. N. Eremenko, Y. I. Buyanov, and S. B. Prima, Phase diagram of the system titanium-copper, Soviet Powder Metallurgy
and Metal Ceramics 5, 494–502 (1966), doi:10.1007/BF00775543.
- Z. W. Lu., S.-H. Wei, and A. Zunger, Long-range order in binary late-transition-metal alloys, Phys. Rev. Lett. 66, 1753
(1991), doi:10.1103/PhysRevLett.66.1753.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 3021.

Geometry files:
- CIF: pp. 694
- POSCAR: pp. 694

261
PtS (B17) Structure: AB_tP4_131_c_e

Prototype : PtS
AFLOW prototype label : AB_tP4_131_c_e
Strukturbericht designation : B17
Pearson symbol : tP4
Space group number : 131
Space group symbol : P42 /mmc
AFLOW prototype command : aflow --proto=AB_tP4_131_c_e
--params=a, c/a

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a2 = 1
2 a ŷ (2c) Pt
B2 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 12 c ẑ (2c) Pt
B3 = 1
4 a3 = 1
4 c ẑ (2e) S
B4 = 3
4 a3 = 3
4 c ẑ (2e) S

References:
- F. Grønvold, H. Haraldsen, and A. Kjekshus, On the Sulfides, Selenides and Tellurides of Platinum, Acta Chem. Scand.
14, 1879–1893 (1960), doi:10.3891/acta.chem.scand.14-1879.

262
Geometry files:
- CIF: pp. 695
- POSCAR: pp. 695

263
T-50 B (Ag) Structure: A_tP50_134_b2m2n

Prototype : B
AFLOW prototype label : A_tP50_134_b2m2n
Strukturbericht designation : Ag
Pearson symbol : tP50
Space group number : 134
Space group symbol : P42 /nnm
AFLOW prototype command : aflow --proto=A_tP50_134_b2m2n
--params=a, c/a, x2 , z2 , x3 , z3 , x4 , y4 , z4 , x5 , y5 , z5

• This is apparently the most common form of boron. At least, it’s listed first in (Donohue, 1982). Note that the basic
building block is a slightly distorted icosahedron. This icosahedron also appears in α-B (R12) and β-B (R105).

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 3
4 a1 + 14 a2 + 14 a3 = 3
4 a x̂ + 41 a ŷ + 41 c ẑ (2b) BI

264
B2 = 1
4 a1 + 34 a2 + 34 a3 = 1
4 a x̂ + 43 a ŷ + 43 c ẑ (2b) BI
B3 = x2 a1 − x2 a2 + z2 a3 = x2 a x̂ − x2 a ŷ + z2 c ẑ (8m) B II
       
B4 = 1
2 − x 2 a1 + 1
2 + x2 a2 + z2 a3 = 1
2 − x 2 a x̂ + 1
2 + x 2 a ŷ + z2 c ẑ (8m) B II
       
B5 = 1
2 + x 2 a1 + x 2 a 2 + 1
2 + z 2 a3 = 1
2 + x 2 a x̂ + x 2 a ŷ + 1
2 + z 2 c ẑ (8m) B II
       
B6 = −x2 a1 + 21 − x2 a2 + 21 + z2 a3 = −x2 a x̂+ 21 − x2 a ŷ+ 21 + z2 c ẑ (8m) B II
       
B7 = 2 − x2 a1 − x2 a2 + 2 − z2 a3
1 1
= 2 − x2 a x̂ − x2 a ŷ + 2 − z2 c ẑ
1 1
(8m) B II
       
B8 = x2 a1 + 21 + x2 a2 + 21 − z2 a3 = x2 a x̂ + 12 + x2 a ŷ + 21 − z2 c ẑ (8m) B II
B9 = −x2 a1 + x2 a2 − z2 a3 = −x2 a x̂ + x2 a ŷ − z2 c ẑ (8m) B II
       
B10 = 1
2 + x2 a1 + 12 − x2 a2 − z2 a3 = 1
2 + x2 a x̂ + 12 − x2 a ŷ − z2 c ẑ (8m) B II
B11 = x3 a1 − x3 a2 + z3 a3 = x3 a x̂ − x3 a ŷ + z3 c ẑ (8m) B III
       
B12 = 2 − x3 a1 + 2 + x3 a2 + z3 a3
1 1
= 2 − x3 a x̂ + 2 + x3 a ŷ + z3 c ẑ
1 1
(8m) B III
       
B13 = 1
2 + x 3 a1 + x 3 a 2 + 1
2 + z 3 a3 = 1
2 + x 3 a x̂ + x 3 a ŷ + 1
2 + z 3 c ẑ (8m) B III
       
B14 = −x3 a1 + 21 − x3 a2 + 21 + z3 a3 = −x3 a x̂+ 21 − x3 a ŷ+ 21 + z3 c ẑ (8m) B III
       
B15 = 1
2 − x 3 a1 − x 3 a 2 + 1
2 − z 3 a3 = 1
2 − x 3 a x̂ − x 3 a ŷ + 1
2 − z 3 c ẑ (8m) B III
       
B16 = x3 a1 + 21 + x3 a2 + 21 − z3 a3 = x3 a x̂ + 12 + x3 a ŷ + 21 − z3 c ẑ (8m) B III
B17 = −x3 a1 + x3 a2 − z3 a3 = −x3 a x̂ + x3 a ŷ − z3 c ẑ (8m) B III
       
B18 = 1
2 + x3 a1 + 12 − x3 a2 − z3 a3 = 1
2 + x3 a x̂ + 12 − x3 a ŷ − z3 c ẑ (8m) B III
B19 = x4 a1 + y4 a2 + z4 a3 = x4 a x̂ + y4 a ŷ + z4 c ẑ (16n) B IV
       
B20 = 2 − x4 a1 + 2 − y4 a2 + z4 a3
1 1
= 2 − x4 a x̂ + 2 − y4 a ŷ + z4 c ẑ
1 1
(16n) B IV
       
B21 = 2 − y4 a1 + x4 a2 + 2 + z4 a3
1 1
= 2 − y4 a x̂ + x4 a ŷ + 2 + z4 c ẑ
1 1
(16n) B IV
       
B22 = y4 a1 + 12 − x4 a2 + 12 + z4 a3 = y4 a x̂ + 21 − x4 a ŷ + 12 + z4 c ẑ (16n) B IV
       
B23 = 2 − x4 a1 + y4 a2 + 2 − z4 a3
1 1
= 2 − x4 a x̂ + y4 a ŷ + 2 − z4 c ẑ
1 1
(16n) B IV
       
B24 = x4 a1 + 12 − y4 a2 + 12 − z4 a3 = x4 a x̂ + 12 − y4 a ŷ + 21 − z4 c ẑ (16n) B IV
B25 = y4 a1 + x4 a2 − z4 a3 = y4 a x̂ + x4 a ŷ − z4 c ẑ (16n) B IV
       
B26 = 1
2 − y4 a1 + 12 − x4 a2 − z4 a3 = 1
2 − y4 a x̂ + 12 − x4 a ŷ − z4 c ẑ (16n) B IV
B27 = −x4 a1 − y4 a2 − z4 a3 = −x4 a x̂ − y4 a ŷ − z4 c ẑ (16n) B IV
       
B28 = 1
2 + x 4 a 1 + 1
2 + y 4 a2 − z4 a3 = 1
2 + x 4 a x̂ + 1
2 + y 4 a ŷ − z4 c ẑ (16n) B IV
       
B29 = 1
2 + y 4 a 1 − x 4 a2 + 1
2 − z 4 a3 = 1
2 + y4 a x̂ − x 4 a ŷ + 1
2 − z4 c ẑ (16n) B IV
       
B30 = −y4 a1 + 12 + x4 a2 + 12 − z4 a3 = −y4 a x̂+ 21 + x4 a ŷ+ 21 − z4 c ẑ (16n) B IV
       
B31 = 2 + x4 a1 − y4 a2 + 2 + z4 a3
1 1
= 2 + x4 a x̂ − y4 a ŷ + 2 + z4 c ẑ
1 1
(16n) B IV
       
B32 = −x4 a1 + 12 + y4 a2 + 12 + z4 a3 = −x4 a x̂+ 21 + y4 a ŷ+ 21 + z4 c ẑ (16n) B IV
B33 = −y4 a1 − x4 a2 + z4 a3 = −y4 a x̂ − x4 a ŷ + z4 c ẑ (16n) B IV
       
B34 = 1
2 + y4 a1 + 12 + x4 a2 + z4 a3 = 1
2 + y4 a x̂ + 12 + x4 a ŷ + z4 c ẑ (16n) B IV
B35 = x5 a1 + y5 a2 + z5 a3 = x5 a x̂ + y5 a ŷ + z5 c ẑ (16n) BV
       
B36 = 2 − x5 a1 + 2 − y5 a2 + z5 a3
1 1
= 2 − x5 a x̂ + 2 − y5 a ŷ + z5 c ẑ
1 1
(16n) BV
       
B37 = 2 − y5 a1 + x5 a2 + 2 + z5 a3
1 1
= 2 − y5 a x̂ + x5 a ŷ + 2 + z5 c ẑ
1 1
(16n) BV

265
        
B38 = y5 a1 + 12 − x5 a2 + 12 + z5 a3 = y5 a x̂ + 21 − x5 a ŷ + 12 + z5 c ẑ (16n) BV
       
B39 = 1
2 − x5 a 1 + y5 a2 + 1
2 − z 5 a3 = 1
2 − x 5 a x̂ + y5 a ŷ + 1
2 − z5 c ẑ (16n) BV
       
B40 = x5 a1 + 12 − y5 a2 + 12 − z5 a3 = x5 a x̂ + 12 − y5 a ŷ + 21 − z5 c ẑ (16n) BV
B41 = y5 a1 + x5 a2 − z5 a3 = y5 a x̂ + x5 a ŷ − z5 c ẑ (16n) BV
       
B42 = 1
2 − y5 a1 + 12 − x5 a2 − z5 a3 = 1
2 − y5 a x̂ + 12 − x5 a ŷ − z5 c ẑ (16n) BV
B43 = −x5 a1 − y5 a2 − z5 a3 = −x5 a x̂ − y5 a ŷ − z5 c ẑ (16n) BV
       
B44 = 2 + x5 a1 + 2 + y5 a2 − z5 a3
1 1
= 2 + x5 a x̂ + 2 + y5 a ŷ − z5 c ẑ
1 1
(16n) BV
       
B45 = 2 + y5 a1 − x5 a2 + 2 − z5 a3
1 1
= 2 + y5 a x̂ − x5 a ŷ + 2 − z5 c ẑ
1 1
(16n) BV
       
B46 = −y5 a1 + 12 + x5 a2 + 12 − z5 a3 = −y5 a x̂+ 21 + x5 a ŷ+ 21 − z5 c ẑ (16n) BV
       
B47 = 2 + x5 a1 − y5 a2 + 2 + z5 a3
1 1
= 2 + x5 a x̂ − y5 a ŷ + 2 + z5 c ẑ
1 1
(16n) BV
       
B48 = −x5 a1 + 12 + y5 a2 + 12 + z5 a3 = −x5 a x̂+ 21 + y5 a ŷ+ 21 + z5 c ẑ (16n) BV
B49 = −y5 a1 − x5 a2 + z5 a3 = −y5 a x̂ − x5 a ŷ + z5 c ẑ (16n) BV
       
B50 = 1
2 + y5 a1 + 12 + x5 a2 + z5 a3 = 1
2 + y5 a x̂ + 12 + x5 a ŷ + z5 c ẑ (16n) BV

References:
- J. L. Hoard, R. E. Hughes, and D. E. Sands, The Structure of Tetragonal Boron, J. Am. Chem. Soc. 80, 4507–4515 (1958),
doi:10.1021/ja01550a019.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 48-56.

Geometry files:
- CIF: pp. 695
- POSCAR: pp. 695

266
β-U (Ab) Structure: A_tP30_136_bf2ij

Prototype : β-U
AFLOW prototype label : A_tP30_136_bf2ij
Strukturbericht designation : Ab
Pearson symbol : tP30
Space group number : 136
Space group symbol : P42 /mnm
AFLOW prototype command : aflow --proto=A_tP30_136_bf2ij
--params=a, c/a, x2 , x3 , y3 , x4 , y4 , x5 , z5

• According to (Donohue, 1982), there are three possible space groups which fit the diffraction data for β-U. This is
the highest symmetry space group of the three. Except for a shift of the origin, this structure is crystallographically
equivalent to σ-CrFe (D8b ).

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:

267
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a3 = 1
2 c ẑ (2b) UI
B2 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 21 a ŷ (2b) UI
B3 = x2 a1 + x2 a2 = x2 a x̂ + x2 a ŷ (4 f ) U II
B4 = −x2 a1 − x2 a2 = −x2 a x̂ − x2 a ŷ (4 f ) U II
       
B5 = 2 − x2 a1 + 2 + x2 a2 + 2 a3
1 1 1
= 2 − x2 a x̂ + 2 + x2 a ŷ + 2 c ẑ
1 1 1
(4 f ) U II
       
B6 = 2 + x2 a1 + 2 − x2 a2 + 2 a3
1 1 1
= 2 + x2 a x̂ + 2 − x2 a ŷ + 2 c ẑ
1 1 1
(4 f ) U II
B7 = x3 a1 + y3 a2 = x3 a x̂ + y3 a ŷ (8i) U III
B8 = −x3 a1 − y3 a2 = −x3 a x̂ − y3 a ŷ (8i) U III
       
B9 = 2 − y3 a1 + 2 + x3 a2 +
1 1 1
2 a3 = 2 − y3 a x̂ + 2 + x3 a ŷ +
1 1 1
2 c ẑ (8i) U III
       
B10 = 2 + y3 a1 + 2 − x3 a2 +
1 1 1
2 a3 = 2 + y3 a x̂ + 2 − x3 a ŷ +
1 1 1
2 c ẑ (8i) U III
       
B11 = 1
2 − x 3 a1 + 1
2 + y 3 a2 + 1
2 a3 = 1
2 − x 3 a x̂ + 1
2 + y 3 a ŷ + 1
2 c ẑ (8i) U III
       
B12 = 2 + x3 a1 + 2 − y3 a2 +
1 1 1
2 a3 = 2 + x3 a x̂ + 2 − y3 a ŷ +
1 1 1
2 c ẑ (8i) U III
B13 = y3 a1 + x3 a2 = y3 a x̂ + x3 a ŷ (8i) U III
B14 = −y3 a1 − x3 a2 = −y3 a x̂ − x3 a ŷ (8i) U III
B15 = x4 a1 + y4 a2 = x4 a x̂ + y4 a ŷ (8i) U IV
B16 = −x4 a1 − y4 a2 = −x4 a x̂ − y4 a ŷ (8i) U IV
       
B17 = 2 − y4 a1 + 2 + x4 a2 +
1 1 1
2 a3 = 2 − y4 a x̂ + 2 + x4 a ŷ +
1 1 1
2 c ẑ (8i) U IV
       
B18 = 2 + y4 a1 + 2 − x4 a2 +
1 1 1
2 a3 = 2 + y4 a x̂ + 2 − x4 a ŷ +
1 1 1
2 c ẑ (8i) U IV
       
B19 = 2 − x4 a1 + 2 + y4 a2 +
1 1 1
2 a3 = 2 − x4 a x̂ + 2 + y4 a ŷ +
1 1 1
2 c ẑ (8i) U IV
       
B20 = 2 + x4 a1 + 2 − y4 a2 +
1 1 1
2 a3 = 2 + x4 a x̂ + 2 − y4 a ŷ +
1 1 1
2 c ẑ (8i) U IV
B21 = y4 a1 + x4 a2 = y4 a x̂ + x4 a ŷ (8i) U IV
B22 = −y4 a1 − x4 a2 = −y4 a x̂ − x4 a ŷ (8i) U IV
B23 = x5 a1 + x5 a2 + z5 a3 = x5 a x̂ + x5 a ŷ + z5 c ẑ (8 j) UV
B24 = −x5 a1 − x5 a2 + z5 a3 = −x5 a x̂ − x5 a ŷ + z5 c ẑ (8 j) UV
       
B25 = 1
2 − x 5 a 1 + 1
2 + x 5 a2 + = 1
2 − x5 a x̂ + 1
+ x 5 a ŷ + (8 j) UV
  2
2 + z5 a3 2 + z5 c ẑ
1 1
       
B26 = 1
2 + x 5 a 1 + 1
2 − x 5 a2 + = 1
2 + x5 a x̂ + 1
− x 5 a ŷ + (8 j) UV
  2
2 + z5 a3 2 + z5 c ẑ
1 1
       
B27 = 1
2 − x 5 a 1 + 1
2 + x 5 a2 + = 1
2 − x5 a x̂ + 1
+ x 5 a ŷ + (8 j) UV
  2
1 1
2 − z5 a3 2 − z5 c ẑ
       
B28 = 1
2 + x 5 a 1 + 1
2 − x 5 a2 + = 1
2 + x5 a x̂ + 1
− x 5 a ŷ + (8 j) UV
  2
1 1
2 − z5 a3 2 − z5 c ẑ
B29 = x5 a1 + x5 a2 − z5 a3 = x5 a x̂ + x5 a ŷ − z5 c ẑ (8 j) UV
B30 = −x5 a1 − x5 a2 − z5 a3 = −x5 a x̂ − x5 a ŷ − z5 c ẑ (8 j) UV

References:
- C. W. Tucker, Jr., and P. Senio, An improved determination of the crystal structure of β-uranium, Acta Cryst. 6, 753–760

268
(1953), doi:10.1107/S0365110X53002167.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 134-147.

Geometry files:
- CIF: pp. 696
- POSCAR: pp. 696

269
β-BeO Structure: AB_tP8_136_g_f

Prototype : β-BeO
AFLOW prototype label : AB_tP8_136_g_f
Strukturbericht designation : None
Pearson symbol : tP8
Space group number : 136
Space group symbol : P42 /mnm
AFLOW prototype command : aflow --proto=AB_tP8_136_g_f
--params=a, c/a, x1 , x2

Other compounds with this structure:

• ZnO

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 = x1 a x̂ + x1 a ŷ (4 f ) O
B2 = −x1 a1 − x1 a2 = −x1 a x̂ − x1 a ŷ (4 f ) O
       
B3 = 2 − x1 a1 + 2 + x1 a2 + 2 a3
1 1 1
= 2 − x1 a x̂ + 2 + x1 a ŷ + 2 c ẑ
1 1 1
(4 f ) O
       
B4 = 2 + x1 a1 + 2 − x1 a2 + 2 a3
1 1 1
= 2 + x1 a x̂ + 2 − x1 a ŷ + 2 c ẑ
1 1 1
(4 f ) O
B5 = x2 a1 − x2 a2 = x2 a x̂ − x2 a ŷ (4g) Be

270
 B6 = −x2 a1 + x2 a2 = −x2 a x̂ + x2 a ŷ (4g) Be
       
B7 = 1
2 + x2 a 1 + 1
2 + x 2 a2 + 12 a3 = 1
2 + x 2 a x̂ + 1
2 + x 2 a ŷ + 21 c ẑ (4g) Be
       
B8 = 2 − x2 a1 + 2 − x2 a2 + 2 a3
1 1 1
= 2 − x2 a x̂ + 2 − x2 a ŷ + 2 c ẑ
1 1 1
(4g) Be

References:
- D. K. Smith, C. F. Cline, and S. B. Austerman, The Crystal Structure of β-Beryllia, Acta Cryst. 18, 393–397 (1965),
doi:10.1107/S0365110X65000877.

Geometry files:
- CIF: pp. 696
- POSCAR: pp. 697

271
Rutile (TiO2, C4) Structure: A2B_tP6_136_f_a

Prototype : TiO2
AFLOW prototype label : A2B_tP6_136_f_a
Strukturbericht designation : C4
Pearson symbol : tP6
Space group number : 136
Space group symbol : P42 /mnm
AFLOW prototype command : aflow --proto=A2B_tP6_136_f_a
--params=a, c/a, x2

Other compounds with this structure:

• CoF2 , MgF2 , MnF2 , NiF2 , ZnF2 , GeO2 , IrO2 , MoO2 , PbO2 , SiO2 (stishovite), SnO2 (cassiterite), TaO2 , WO2

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ti
B2 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 21 a ŷ + 12 c ẑ (2a) Ti
B3 = x2 a1 + x2 a2 = x2 a x̂ + x2 a ŷ (4 f ) O
B4 = −x2 a1 − x2 a2 = −x2 a x̂ − x2 a ŷ (4 f ) O
       
B5 = 1
2 − x2 a 1 + 1
2 + x 2 a2 + 12 a3 = 1
2 − x 2 a x̂ + 1
2 + x 2 a ŷ + 21 c ẑ (4 f ) O
       
B6 = 2 + x2 a1 + 2 − x2 a2 + 2 a3
1 1 1
= 2 + x2 a x̂ + 2 − x2 a ŷ + 2 c ẑ
1 1 1
(4 f ) O
272
References:
- R. Jeffrey Swope, J. R. Smyth, and A. C. Larson, H in rutile-type compounds: I. Single-crystal neutron and X-ray
diffraction study of H in rutile, Am. Mineral. 80, 448–453 (1995).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 697
- POSCAR: pp. 697

273
σ-CrFe (D8b) Structure: sigma_tP30_136_bf2ij

Prototype : σ-CrFe
AFLOW prototype label : sigma_tP30_136_bf2ij
Strukturbericht designation : D8b
Pearson symbol : tP30
Space group number : 136
Space group symbol : P42 /mnm
AFLOW prototype command : aflow --proto=sigma_tP30_136_bf2ij
--params=a, c/a, x2 , x3 , y3 , x4 , y4 , x5 , z5

Other compounds with this structure:

• Al3 CoNb6 , AlCrNb3 , Co2 Mo3 , Ta3 V7 , PdTa3 , IrMo2 , IrW3 , many others.

• The atoms in this lattice are completely disordered, that is, the Cr and Fe atoms are distributed randomly on the sites
in the unit cell. This seems to be the case for all of the compounds listed below. We have chosen several of the
atoms near Fe and Cr in the periodic table to color the above pictures. Except for a shift of the origin, this structure is
crystallographically equivalent to β-U (Ab ).

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:

274
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a3 = 1
2 c ẑ (2b) MI
B2 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 21 a ŷ (2b) MI
B3 = x2 a1 + x2 a2 = x2 a x̂ + x2 a ŷ (4 f ) M II
B4 = −x2 a1 − x2 a2 = −x2 a x̂ − x2 a ŷ (4 f ) M II
       
B5 = 2 − x2 a1 + 2 + x2 a2 + 2 a3
1 1 1
= 2 − x2 a x̂ + 2 + x2 a ŷ + 2 c ẑ
1 1 1
(4 f ) M II
       
B6 = 2 + x2 a1 + 2 − x2 a2 + 2 a3
1 1 1
= 2 + x2 a x̂ + 2 − x2 a ŷ + 2 c ẑ
1 1 1
(4 f ) M II
B7 = x3 a1 + y3 a2 = x3 a x̂ + y3 a ŷ (8i) M III
B8 = −x3 a1 − y3 a2 = −x3 a x̂ − y3 a ŷ (8i) M III
       
B9 = 2 − y3 a1 + 2 + x3 a2 +
1 1 1
2 a3 = 2 − y3 a x̂ + 2 + x3 a ŷ +
1 1 1
2 c ẑ (8i) M III
       
B10 = 2 + y3 a1 + 2 − x3 a2 +
1 1 1
2 a3 = 2 + y3 a x̂ + 2 − x3 a ŷ +
1 1 1
2 c ẑ (8i) M III
       
B11 = 1
2 − x 3 a1 + 1
2 + y 3 a2 + 1
2 a3 = 1
2 − x 3 a x̂ + 1
2 + y 3 a ŷ + 1
2 c ẑ (8i) M III
       
B12 = 2 + x3 a1 + 2 − y3 a2 +
1 1 1
2 a3 = 2 + x3 a x̂ + 2 − y3 a ŷ +
1 1 1
2 c ẑ (8i) M III
B13 = y3 a1 + x3 a2 = y3 a x̂ + x3 a ŷ (8i) M III
B14 = −y3 a1 − x3 a2 = −y3 a x̂ − x3 a ŷ (8i) M III
B15 = x4 a1 + y4 a2 = x4 a x̂ + y4 a ŷ (8i) M IV
B16 = −x4 a1 − y4 a2 = −x4 a x̂ − y4 a ŷ (8i) M IV
       
B17 = 2 − y4 a1 + 2 + x4 a2 +
1 1 1
2 a3 = 2 − y4 a x̂ + 2 + x4 a ŷ +
1 1 1
2 c ẑ (8i) M IV
       
B18 = 2 + y4 a1 + 2 − x4 a2 +
1 1 1
2 a3 = 2 + y4 a x̂ + 2 − x4 a ŷ +
1 1 1
2 c ẑ (8i) M IV
       
B19 = 2 − x4 a1 + 2 + y4 a2 +
1 1 1
2 a3 = 2 − x4 a x̂ + 2 + y4 a ŷ +
1 1 1
2 c ẑ (8i) M IV
       
B20 = 2 + x4 a1 + 2 − y4 a2 +
1 1 1
2 a3 = 2 + x4 a x̂ + 2 − y4 a ŷ +
1 1 1
2 c ẑ (8i) M IV
B21 = y4 a1 + x4 a2 = y4 a x̂ + x4 a ŷ (8i) M IV
B22 = −y4 a1 − x4 a2 = −y4 a x̂ − x4 a ŷ (8i) M IV
B23 = x5 a1 + x5 a2 + z5 a3 = x5 a x̂ + x5 a ŷ + z5 c ẑ (8 j) MV
B24 = −x5 a1 − x5 a2 + z5 a3 = −x5 a x̂ − x5 a ŷ + z5 c ẑ (8 j) MV
       
B25 = 1
2 − x 5 a 1 + 1
2 + x 5 a2 + = 1
2 − x5 a x̂ + 1
+ x 5 a ŷ + (8 j) MV
  2
2 + z5 a3 2 + z5 c ẑ
1 1
       
B26 = 1
2 + x 5 a 1 + 1
2 − x 5 a2 + = 1
2 + x5 a x̂ + 1
− x 5 a ŷ + (8 j) MV
  2
2 + z5 a3 2 + z5 c ẑ
1 1
       
B27 = 1
2 − x 5 a 1 + 1
2 + x 5 a2 + = 1
2 − x5 a x̂ + 1
+ x 5 a ŷ + (8 j) MV
  2
1 1
2 − z5 a3 2 − z5 c ẑ
       
B28 = 1
2 + x 5 a 1 + 1
2 − x 5 a2 + = 1
2 + x5 a x̂ + 1
− x 5 a ŷ + (8 j) MV
  2
1 1
2 − z5 a3 2 − z5 c ẑ
B29 = x5 a1 + x5 a2 − z5 a3 = x5 a x̂ + x5 a ŷ − z5 c ẑ (8 j) MV
B30 = −x5 a1 − x5 a2 − z5 a3 = −x5 a x̂ − x5 a ŷ − z5 c ẑ (8 j) MV

References:
- H. L. Yakel, Atom distributions in sigma phases. I. Fe and Cr atom distributions in a binary sigma phase equilibrated at

275
1063, 1013 and 923 K, Acta Crystallogr. Sect. B Struct. Sci. B39, 20–28 (1983), doi:10.1107/S0108768183001974.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 2639.

Geometry files:
- CIF: pp. 697
- POSCAR: pp. 698

276
γ-N Structure: A_tP4_136_f

Prototype : γ-N
AFLOW prototype label : A_tP4_136_f
Strukturbericht designation : None
Pearson symbol : tP4
Space group number : 136
Space group symbol : P42 /mnm
AFLOW prototype command : aflow --proto=A_tP4_136_f
--params=a, c/a, x1

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 = x1 a x̂ + x1 a ŷ (4 f ) N
B2 = −x1 a1 − x1 a2 = −x1 a x̂ − x1 a ŷ (4 f ) N
       
B3 = 1
2 − x1 a 1 + 1
2 + x 1 a2 + 12 a3 = 1
2 − x 1 a x̂ + 1
2 + x 1 a ŷ + 21 c ẑ (4 f ) N
       
B4 = 2 + x1 a1 + 2 − x1 a2 + 2 a3
1 1 1
= 2 + x1 a x̂ + 2 − x1 a ŷ + 2 c ẑ
1 1 1
(4 f ) N

References:
- R. L. Mills and A. F. Schuch, Crystal Structure of Gamma Nitrogen, Phys. Rev. Lett. 23, 1154–1156 (1969),
doi:10.1103/PhysRevLett.23.1154.

Found in:

277
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 207-208.

Geometry files:
- CIF: pp. 698
- POSCAR: pp. 698

278
Cl (A18) Structure: A_tP16_138_j

Prototype : Cl
AFLOW prototype label : A_tP16_138_j
Strukturbericht designation : A18
Pearson symbol : tP16
Space group number : 138
Space group symbol : P42 /ncm
AFLOW prototype command : aflow --proto=A_tP16_138_j
--params=a, c/a, x1 , y1 , z1

• As given, this structure has a Cl-Cl bond distance of 1.82Å, far too small for chlorine. The structure was eventually
reanalyzed, and found to be similar to molecular iodine (A14). See (Donohue, 1982, pp. 396) for details. We retain
this structure for its historical interest. Note that all atoms are on the general sites of space group P42 /ncm.

Simple Tetragonal primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

279
 B1 = x1 a1 + y1 a2 + z1 a3 = x1 a x̂ + y1 a ŷ + z1 c ẑ (16 j) Cl
       
B2 = 1
2 − x 1 a 1 + 1
2 − y 1 a2 + z1 a3 = 1
2 − x 1 a x̂ + 1
2 − y 1 a ŷ + z1 c ẑ (16 j) Cl
       
B3 = 1
2 − y 1 a 1 + x 1 a 2 + 1
2 + z1 a3 = 1
2 − y 1 a x̂ + x 1 a ŷ + 1
2 + z 1 c ẑ (16 j) Cl
       
B4 = y1 a1 + 21 − x1 a2 + 12 + z1 a3 = y1 a x̂ + 21 − x1 a ŷ + 21 + z1 c ẑ (16 j) Cl
       
B5 = −x1 a1 + 21 + y1 a2 + 21 − z1 a3 = −x1 a x̂ + 12 + y1 a ŷ + 21 − z1 c ẑ (16 j) Cl
       
B6 = 2 + x1 a1 − y1 a2 + 2 − z1 a3
1 1
= 2 + x1 a x̂ − y1 a ŷ + 2 − z1 c ẑ
1 1
(16 j) Cl
       
B7 = 2 + y1 a1 + 2 + x1 a2 − z1 a3
1 1
= 2 + y1 a x̂ + 2 + x1 a ŷ − z1 c ẑ
1 1
(16 j) Cl
B8 = −y1 a1 − x1 a2 − z1 a3 = −y1 a x̂ − x1 a ŷ − z1 c ẑ (16 j) Cl
B9 = −x1 a1 − y1 a2 − z1 a3 = −x1 a x̂ − y1 a ŷ − z1 c ẑ (16 j) Cl
       
B10 = 2 + x1 a1 + 2 + y1 a2 − z1 a3
1 1
= 2 + x1 a x̂ + 2 + y1 a ŷ − z1 c ẑ
1 1
(16 j) Cl
       
B11 = 2 + y1 a1 − x1 a2 + 2 − z1 a3
1 1
= 2 + y1 a x̂ − x1 a ŷ + 2 − z1 c ẑ
1 1
(16 j) Cl
       
B12 = −y1 a1 + 21 + x1 a2 + 21 − z1 a3 = −y1 a x̂ + 12 + x1 a ŷ + 12 − z1 c ẑ (16 j) Cl
       
B13 = x1 a1 + 21 − y1 a2 + 12 + z1 a3 = x1 a x̂ + 21 − y1 a ŷ + 21 + z1 c ẑ (16 j) Cl
       
B14 = 1
2 − x 1 a1 + y 1 a 2 + 1
2 + z1 a3 = 1
2 − x 1 a x̂ + y 1 a ŷ + 1
2 + z 1 c ẑ (16 j) Cl
       
B15 = 2 − y1 a1 + 2 − x1 a2 + z1 a3
1 1
= 2 − y1 a x̂ + 2 − x1 a ŷ + z1 c ẑ
1 1
(16 j) Cl
B16 = y1 a1 + x1 a2 + z1 a3 = y1 a x̂ + x1 a ŷ + z1 c ẑ (16 j) Cl

References:
- W. H. Keesom and K. W. Taconis, On the crystal structure of chlorine, Physica 3, 237–242 (1936),
doi:10.1016/S0031-8914(36)80226-2.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 396.

Geometry files:
- CIF: pp. 698
- POSCAR: pp. 699

280
Al3Zr (D023) Structure: A3B_tI16_139_cde_e

Prototype : Al3 Zr
AFLOW prototype label : A3B_tI16_139_cde_e
Strukturbericht designation : D023
Pearson symbol : tI16
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A3B_tI16_139_cde_e
--params=a, c/a, z3 , z4

• When c = 4a, z3 = 3/8, and z4 = 1/8 the atoms are on the sites of a face-centered cubic lattice. This phase can also be
described as a set of alternating L12 and D022 lattices.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a1 + 12 a3 = 1
2 a ŷ (4c) Al I
B2 = 1
2 a2 + 12 a3 = 1
2 a x̂ (4c) Al I
B3 = 3
4 a1 + 14 a2 + 21 a3 = 1
2 a ŷ + 14 c ẑ (4d) Al II
B4 = 1
4 a1 + 34 a2 + 21 a3 = 1
2 a x̂ + 14 c ẑ (4d) Al II
B5 = z3 a1 + z3 a2 = +z3 c ẑ (4e) Al III
B6 = −z3 a1 − z3 a2 = −z3 c ẑ (4e) Al III
B7 = z4 a1 + z4 a2 = +z4 c ẑ (4e) Zr
B8 = −z4 a1 − z4 a2 = −z4 c ẑ (4e) Zr

281
References:
- Y. Ma, C. Rømming, B. Lebech, J. Gjønnes, and J. Taftø, Structure Refinement of Al3 Zr using Single-Crystal X-ray
Diffraction, Powder Neutron Diffraction and CBED, Acta Crystallogr. Sect. B Struct. Sci. B48, 11–16 (1992),
doi:10.1107/S0108768191010467.

Found in:
- G. Ghosh and M. Asta, First-principles calculation of structural energetics of Al-TM (TM = Ti, Zr, Hf) intermetallics,
Acta Mater. 53, 3225–3252 (2005), doi:10.1016/j.actamat.2005.03.028.

Geometry files:
- CIF: pp. 699
- POSCAR: pp. 699

282
Hypothetical BCT5 Si Structure: A_tI4_139_e

Prototype : Si
AFLOW prototype label : A_tI4_139_e
Strukturbericht designation : None
Pearson symbol : tI4
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A_tI4_139_e
--params=a, c/a, z1

• The bct5 structure is a tetragonal analog of the diamond (A4) structure, with 5-fold coordination. It was proposed in
(Boyer, 1991) as a low energy, metastable phase of silicon, based on first-principles calculations and model potentials.
To the best of our knowledge, this has not been observed experimentally. A search of Pearson’s Handbook does not
show any compound with this structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a1 + z1 a2 = +z1 c ẑ (4e) Si
B2 = −z1 a1 − z1 a2 = −z1 c ẑ (4e) Si

References:
- L. L. Boyer, E. Kaxiras, J. L. Feldman, J. Q. Broughton, and M. J. Mehl, New low-energy crystal structure for silicon,
Phys. Rev. Lett. 67, 715–718 (1991), doi:10.1103/PhysRevLett.67.715.

283
Geometry files:
- CIF: pp. 699
- POSCAR: pp. 700

284
0201 [(La,Ba)2CuO4] High-Tc Structure:
AB2C4_tI14_139_a_e_ce

Prototype : (La,Ba)2 CuO4

AFLOW prototype label : AB2C4_tI14_139_a_e_ce
Strukturbericht designation : None
Pearson symbol : tI14
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=AB2C4_tI14_139_a_e_ce
--params=a, c/a, z3 , z4

• The original “high”-temperature (30K) superconductor found by Bednorz and Mueller. Barium and lanthanum atoms
are distributed randomly on the lanthanum sublattice. The ground state structure of the parent compound, La2 CuO4 , is
an orthorhombic distortion of this unit cell.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Cu
B2 = 1
2 a1 + 12 a3 = 1
2 a ŷ (4c) OI
B3 = 1
2 a2 + 12 a3 = 1
2 a x̂ (4c) OI
B4 = z3 a1 + z3 a2 = z3 c ẑ (4e) La/Ba
B5 = −z3 a1 − z3 a2 = −z3 c ẑ (4e) La/Ba
B6 = z4 a1 + z4 a2 = z4 c ẑ (4e) O II
B7 = −z4 a1 − z4 a2 = −z4 c ẑ (4e) O II

285
References:
- J. D. Jorgensen, H.-B. Schüttler, D. G. Hinks, D. W. Capone, II, K. Zhang, M. B. Brodsky, and D. J. Scalapino, Lattice
instability and high-T c superconductivity in La2−x Ba x CuO4 , Phys. Rev. Lett. 58, 1024–1029 (1987),
doi:10.1103/PhysRevLett.58.1024.

Found in:
- H. Shaked, P. M. Keane, J. C. Rodrigues, F. F. Owen, R. L. Hitterman, and J. D. Jorgensen, Crystal Structures of the
High-Tc Superconducting Copper-Oxides (Elsevier Science B. V., Amsterdam, 1994).

Geometry files:
- CIF: pp. 700
- POSCAR: pp. 700

286
Mn12Th (D2b) Structure: A12B_tI26_139_fij_a

Prototype : Mn12 Th
AFLOW prototype label : A12B_tI26_139_fij_a
Strukturbericht designation : D2b
Pearson symbol : tI26
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A12B_tI26_139_fij_a
--params=a, c/a, x3 , x4

Other compounds with this structure:

• AgBe12 , Al8 Cr4 Er, Fe4 Mn8 , Fe7 Mn5 , others.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Th

287
 B2 = 1
2 a1 + 21 a2 + 12 a3 = 1
4 a x̂ + 41 a ŷ + 14 c ẑ (8 f ) Mn I
B3 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ + 34 c ẑ (8 f ) Mn I
B4 = 1
2 a1 = 3
4 a x̂ + 41 a ŷ + 14 c ẑ (8 f ) Mn I
B5 = 1
2 a2 = 1
4 a x̂ + 43 a ŷ + 14 c ẑ (8 f ) Mn I
B6 = x3 a2 + x3 a3 = x3 a x̂ (8i) Mn II
B7 = −x3 a2 − x3 a3 = −x3 a x̂ (8i) Mn II
B8 = x3 a1 + x3 a3 = x3 a ŷ (8i) Mn II
B9 = −x3 a1 − x3 a3 = −x3 a ŷ (8i) Mn II
 
B10 = 2 a1 + x4 a2 + 2 + x4 a3
1 1
= x4 a x̂ + 12 a ŷ (8 j) Mn III
 
B11 = 2 a1 − x4 a2 + 2 − x4 a3
1 1
= −x4 a x̂ + 21 a ŷ (8 j) Mn III
 
B12 = x4 a1 + 12 a2 + 12 + x4 a3 = 1
2 a x̂ + x4 a ŷ (8 j) Mn III
 
B13 = −x4 a1 + 21 a2 + 21 − x4 a3 = 1
2 a x̂ − x4 a ŷ (8 j) Mn III

References:
- J. V. Florio, R. E. Rundle, and A. I. Snow, Compounds of thorium with transition metals. I. The thorium-manganese
system, Acta Cryst. 5, 449–457 (1952), doi:10.1107/S0365110X52001337.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4396.

Geometry files:
- CIF: pp. 700
- POSCAR: pp. 701

288
In (A6) Structure: A_tI2_139_a

Prototype : In
AFLOW prototype label : A_tI2_139_a
Strukturbericht designation : A6
Pearson symbol : tI2
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A_tI2_139_a
--params=a, c/a

• This is an example of a “face”-centered tetragonal (fct) lattice, a distortion of the fcc lattice. Note that this structure
is actually a body-centered tetragonal lattice, since in the tetragonal system
√ there is no distinction between face- and
body-centered structures. In the A6 structure, c/a is near the fcc ratio of 2, while in the Aa structure, c/a is near the
bcc ratio of 1. Note that In (pp. 289) and α-Pa (pp. 305) have the same AFLOW prototype label. They are generated by
the same symmetry operations with different sets of parameters (--params) specified in their corresponding CIF files.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) In

References:

289
- V. T. Deshpande and R. R. Pawar, Anisotropic Thermal Expansion of Indium, Acta Crystallogr. Sect. A 25, 415–416
(1969), doi:10.1107/S0567739469000830.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 244-246.

Geometry files:
- CIF: pp. 701
- POSCAR: pp. 702

290
Hypothetical Tetrahedrally Bonded Carbon with 4-Member
Rings: A_tI8_139_h

Prototype : C
AFLOW prototype label : A_tI8_139_h
Strukturbericht designation : None
Pearson symbol : tI8
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A_tI8_139_h
--params=a, c/a, x1

• This structure was proposed in (Schultz, 1999) to show that it was energetically possible to form four-member rings in
amorphous sp3 carbon structures.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + 2x1 a3 = x1 a x̂ + x1 a ŷ (8h) C
B2 = −x1 a1 − x1 a2 − 2x1 a3 = −x1 a x̂ − x1 a ŷ (8h) C
B3 = x1 a1 − x1 a2 = −x1 a x̂ + x1 a ŷ (8h) C
B4 = −x1 a1 + x1 a2 = x1 a x̂ − x1 a ŷ (8h) C

291
References:
- P. A. Schultz, K. Leung, and E. B. Stechel, Small rings and amorphous tetrahedral carbon, Phys. Rev. B 59, 733–741
(1999), doi:10.1103/PhysRevB.59.733.

Geometry files:
- CIF: pp. 702
- POSCAR: pp. 702

292
Al3Ti (D022) Structure: A3B_tI8_139_bd_a

Prototype : Al3 Ti
AFLOW prototype label : A3B_tI8_139_bd_a
Strukturbericht designation : D022
Pearson symbol : tI8
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A3B_tI8_139_bd_a
--params=a, c/a

√
• When c = 2a the atoms are on the sites of a face-centered cubic lattice. When c/a = 1/ 2, this becomes the cubic D03
structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ti
B2 = 1
2 a1 + 12 a2 = 1
2 c ẑ (2b) Al I
B3 = 3
4 a1 + 14 a2 + 21 a3 = 1
2 a ŷ + 14 c ẑ (4d) Al II
B4 = 1
4 a1 + 34 a2 + 21 a3 = 1
2 a x̂ + 14 c ẑ (4d) Al II

References:
- J. P. Nic, S. Zhang, and D. E. Mikkola, Observations on the systematic alloying of Al3 Ti with fourth period elements to

293
yield cubic phases, Scripta Metallurgica et Materialia 24, 1099–1104 (1990), doi:10.1016/0956-716X(90)90306-2.
- P. Norby and A. N. Christensen, Preparation and Structure of Al3 Ti, Acta Chem. Scand. A40, 157–159 (1986),
doi:10.3891/acta.chem.scand.40a-0157.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1023.

Geometry files:
- CIF: pp. 702
- POSCAR: pp. 703

294
MoSi2 (C11b) Structure: AB2_tI6_139_a_e

Prototype : MoSi2
AFLOW prototype label : AB2_tI6_139_a_e
Strukturbericht designation : C11b
Pearson symbol : tI6
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=AB2_tI6_139_a_e
--params=a, c/a, z2

Other compounds with this structure:

• CaC2 , CdTi2

• When c = 3a and z2 = 1/3 the atoms are on the sites of a body-centered cubic lattice. For MoSi2 itself, (Harada, 1998)
gives c/a = 2.45 and z2 = 0.3353. Other compounds in this structure have very different values of c/a and even z2 .

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Mo
B2 = z2 a1 + z2 a2 = z2 c ẑ (4e) Si
B3 = −z2 a1 − z2 a2 = −z2 c ẑ (4e) Si

References:

295
- Y. Harada, M. Morinaga, D. Saso, M. Takata, and M. Sakata, Refinement of crystal structure in MoSi2 , Intermetallics 6,
523–527 (1998), doi:10.1016/S0966-9795(97)00102-7.

Geometry files:
- CIF: pp. 703
- POSCAR: pp. 703

296
V4Zn5 Structure: A4B5_tI18_139_i_ah

Prototype : V4 Zn5
AFLOW prototype label : A4B5_tI18_139_i_ah
Strukturbericht designation : None
Pearson symbol : tI18
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A4B5_tI18_139_i_ah
--params=a, c/a, x2 , x3

Other compounds with this structure:

• Pt8 Ti

• This is very similar to the Pt8 Ti structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:

297
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Zn I
B2 = x2 a1 + x2 a2 + 2x2 a3 = x2 a x̂ + x2 a ŷ (8h) Zn II
B3 = −x2 a1 − x2 a2 − 2x2 a3 = −x2 a x̂ − x2 a ŷ (8h) Zn II
B4 = x2 a1 − x2 a2 = −x2 a x̂ + x2 a ŷ (8h) Zn II
B5 = −x2 a1 + x2 a2 = x2 a x̂ − x2 a ŷ (8h) Zn II
B6 = x3 a2 + x3 a3 = x3 a x̂ (8i) V
B7 = −x3 a2 − x3 a3 = −x3 a x̂ (8i) V
B8 = x3 a1 + x3 a3 = x3 a ŷ (8i) V
B9 = −x3 a1 − x3 a3 = −x3 a ŷ (8i) V

References:
- K. Schubert, H. G. Meissner, A. Raman, and W. Rossteutscher, Einige Strukturdaten metallischer Phasen (9),
Naturwissenschaften 51, 287 (1964).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 5154.

Geometry files:
- CIF: pp. 703
- POSCAR: pp. 704

298
Al4Ba (D13) Structure: A4B_tI10_139_de_a

Prototype : Al4 Ba
AFLOW prototype label : A4B_tI10_139_de_a
Strukturbericht designation : D13
Pearson symbol : tI10
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A4B_tI10_139_de_a
--params=a, c/a, z3

Other compounds with this structure:

• ThCu2 Si2 , ThCr2 Si2 , BaFe2 As2 , KFe2 As2 , hundreds more

• Removing the Al-I atoms transforms this to the MoSi2 (C11b ) structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ba
B2 = 3
4 a1 + 14 a2 + 21 a3 = 1
2 a ŷ + 14 c ẑ (4d) Al I
B3 = 1
4 a1 + 34 a2 + 21 a3 = 1
2 a x̂ + 14 c ẑ (4d) Al I
B4 = z3 a1 + z3 a2 = z3 c ẑ (4e) Al II
B5 = −z3 a1 − z3 a2 = −z3 c ẑ (4e) Al II

299
References:
- K. R. Andress and E. Alberti, Röntgenographische Untersuchung der Legierungsreihe Aluminium-Barium, Z. Metallkd.
27, 126–128 (1935).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 670.

Geometry files:
- CIF: pp. 704
- POSCAR: pp. 704

300
Pt8Ti Structure: A8B_tI18_139_hi_a

Prototype : Pt8 Ti
AFLOW prototype label : A8B_tI18_139_hi_a
Strukturbericht designation : None
Pearson symbol : tI18
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A8B_tI18_139_hi_a
--params=a, c/a, x2 , x3

Other compounds with this structure:

• NbNi8

√ 
• a = 3/ 2 a f cc , c = a f cc , x2 = 1/3, and x3 = 1/3, the atoms are on the sites of the fcc lattice. The pictures here are
drawn with these parameters, with a f cc appropriate for nickel. Compare this to the very similar V4 Zn5 structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:

301
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ti
B2 = x2 a1 + x2 a2 + 2x2 a3 = x2 a x̂ + x2 a ŷ (8h) Pt I
B3 = −x2 a1 − x2 a2 − 2x2 a3 = −x2 a x̂ − x2 a ŷ (8h) Pt I
B4 = x2 a1 − x2 a2 = −x2 a x̂ + x2 a ŷ (8h) Pt I
B5 = −x2 a1 + x2 a2 = x2 a x̂ − x2 a ŷ (8h) Pt I
B6 = x3 a2 + x3 a3 = x3 a x̂ (8i) Pt II
B7 = −x3 a2 − x3 a3 = −x3 a x̂ (8i) Pt II
B8 = x3 a1 + x3 a3 = x3 a ŷ (8i) Pt II
B9 = −x3 a1 − x3 a3 = −x3 a ŷ (8i) Pt II

References:
- P. Pietrokowsky, Novel Ordered Phase, Pt8 Ti, Nature 206, 291 (1965), doi:10.1038/206291a0.
- R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Predictions of the Pt8 Ti phase in unexpected systems, J. Am. Chem. Soc.
132, 6851–6854 (2010), doi:10.1021/ja101890k.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 5011.

Geometry files:
- CIF: pp. 704
- POSCAR: pp. 705

302
ThH2 (L’2) Structure: A2B_tI6_139_d_a

Prototype : ThH2
AFLOW prototype label : A2B_tI6_139_d_a
Strukturbericht designation : L’2
Pearson symbol : tI6
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A2B_tI6_139_d_a
--params=a, c/a

Other compounds with this structure:

• SiPt2 , TiH2 , ZrH2

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Th
B2 = 3
4 a1 + 14 a2 + 21 a3 = 1
2 a ŷ + 14 c ẑ (4d) H
B3 = 1
4 a1 + 34 a2 + 21 a3 = 1
2 a x̂ + 14 c ẑ (4d) H

References:

303
- R. E. Rundle, C. G. Shull, and E. O. Wollan, The crystal structure of thorium and zirconium dihydrides by X-ray and
neutron diffraction, Acta Cryst. 5, 22–26 (1952), doi:10.1107/S0365110X52000071.

Geometry files:
- CIF: pp. 705
- POSCAR: pp. 705

304
α-Pa (Aa) Structure: A_tI2_139_a

Prototype : α-Pa
AFLOW prototype label : A_tI2_139_a
Strukturbericht designation : Aa
Pearson symbol : tI2
Space group number : 139
Space group symbol : I4/mmm
AFLOW prototype command : aflow --proto=A_tI2_139_a
--params=a, c/a

• This is an example of a body-centered tetragonal (bct) lattice, a distortion of the bcc lattice. Note that In (pp. 289)
and α-Pa (pp. 305) have the same AFLOW prototype label. They are generated by the same symmetry operations with
different sets√of parameters (--params) specified in their corresponding CIF files. In the
√ A6 structure, c/a is near the
fcc ratio of 2, while in the Aa structure, c/a is near the bcc ratio of 1. When c/a = 2/3 ≈ 0.816 the coordination
number of this system is 10. In Pa the c/a ratio is 0.827.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Pa

References:

305
- W. H. Zachariasen, On the crystal structure of protactinium metal, Acta Cryst. 12, 698–700 (1959),
doi:10.1107/S0365110X59002043.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 125-127.

Geometry files:
- CIF: pp. 705
- POSCAR: pp. 706

306
Khatyrkite (Al2Cu, C16) Structure: A2B_tI12_140_h_a

Prototype : Al2 Cu
AFLOW prototype label : A2B_tI12_140_h_a
Strukturbericht designation : C16
Pearson symbol : tI12
Space group number : 140
Space group symbol : I4/mcm
AFLOW prototype command : aflow --proto=A2B_tI12_140_h_a
--params=a, c/a, x2

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 = 1
4 c ẑ (4a) Cu
B2 = 3
4 a1 + 34 a2 = 3
4 c ẑ (4a) Cu
     
B3 = 2 + x2 a1 + x2 a2 + 2 + 2x2 a3
1 1
= x2 a x̂ + + x2 a ŷ
1
2 (8h) Al
    
B4 = 2 − x2 a1 − x2 a2 + 2 − 2x2 a3
1 1
= −x2 a x̂ + 12 − x2 a ŷ (8h) Al
   
B5 = x2 a1 + 21 − x2 a2 + 21 a3 = 2 − x2 a x̂ + x2 a ŷ
1
(8h) Al
   
B6 = −x2 a1 + 21 + x2 a2 + 12 a3 = 2 + x2 a x̂ − x2 a ŷ
1
(8h) Al

307
References:
- J. B. Friauf, The Crystal Structures of Two Intermetallic Compounds, J. Am. Chem. Soc. 49, 3107–3114 (1927),
doi:10.1021/ja01411a017.

Geometry files:
- CIF: pp. 706
- POSCAR: pp. 706

308
SiU3 (D0c) Structure: AB3_tI16_140_b_ah

Prototype : SiU3
AFLOW prototype label : AB3_tI16_140_b_ah
Strukturbericht designation : D0c
Pearson symbol : tI16
Space group number : 140
Space group symbol : I4/mcm
AFLOW prototype command : aflow --proto=AB3_tI16_140_b_ah
--params=a, c/a, x3

Other compounds with this structure:

• AlPt3 , GaPt3 , Pt3 Si, GePt3 , Ir3 Si

√
• When c = 2a and x3 = 1/4 the atoms are at the positions of the Cu3 Au (L12 ) structure. Many references define both
a D0c and a D0’3 (Ir3 Si) structure. The primary difference seems to be positioning the Si atoms on the (2a) or (2b) sites.
Since this is merely an origin shift we will ignore the D0’3 structure.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 = 1
4 c ẑ (4a) UI

309
 B2 = 3
4 a1 + 34 a2 = 3
4 c ẑ (4a) UI
B3 = 3
4 a1 + 41 a2 + 12 a3 = 1
2 a ŷ + 14 c ẑ (4b) Si
B4 = a1 + 34 a2 + 12 a3
1
4 = 1
2 a x̂ + 14 c ẑ (4b) Si
     
B5 = 1
2 + x3 a1 + x 3 a 2 + 1
2 + 2x3 a3 = x3 a x̂ + 21 + x3 a ŷ (8h) U II
     
B6 = 2 − x3 a1 − x3 a2 + 2 − 2x3 a3
1 1
= −x3 a x̂ + 12 − x3 a ŷ (8h) U II
   
B7 = x3 a1 + 12 − x3 a2 + 21 a3 = 2 − x3 a x̂ + x3 a ŷ
1
(8h) U II
   
B8 = −x3 a1 + 12 + x3 a2 + 12 a3 = 2 + x3 a x̂ − x3 a ŷ
1
(8h) U II

References:
- W. H. Zachariasen, Crystal chemical studies of the 5f-series of elements. VIII. Crystal structure studies of uranium
silicides and of CeSi2 , NpSi2 , and PuSi2 , Acta Cryst. 2, 94–99 (1949), doi:10.1107/S0365110X49000217.

Geometry files:
- CIF: pp. 706
- POSCAR: pp. 707

310
SeTl (B37) Structure: AB_tI16_140_ab_h

Prototype : SeTl
AFLOW prototype label : AB_tI16_140_ab_h
Strukturbericht designation : B37
Pearson symbol : tI16
Space group number : 140
Space group symbol : I4/mcm
AFLOW prototype command : aflow --proto=AB_tI16_140_ab_h
--params=a, c/a, x3

Other compounds with this structure:

• AlKTe2 , AlNaSe2 , AlNaTe2 , GaNaTe2 , InKTe2 , InS2 Te, InNaTe2 , GaTe2 Tl

• When c = a and x = 1/4 the atoms are at the positions of the body-centered cubic (A2) lattice.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

311
 B1 = 1
4 a1 + 14 a2 = 1
4 c ẑ (4a) Se I
B2 = 3
4 a1 + 34 a2 = 3
4 c ẑ (4a) Se I
B3 = 3
4 a1 + 41 a2 + 12 a3 = 1
2 a ŷ + 14 c ẑ (4b) Se II
B4 = a1 + 34 a2 + 12 a3
1
4 = 1
2 a x̂ + 14 c ẑ (4b) Se II
     
B5 = 1
2 + x3 a1 + x 3 a 2 + 1
2 + 2x3 a3 = x3 a x̂ + 21 + x3 a ŷ (8h) Tl
     
B6 = 2 − x3 a1 − x3 a2 + 2 − 2x3 a3
1 1
= −x3 a x̂ + 12 − x3 a ŷ (8h) Tl
   
B7 = x3 a1 + 21 − x3 a2 + 21 a3 = 2 − x3 a x̂ + x3 a ŷ
1
(8h) Tl
   
B8 = −x3 a1 + 21 + x3 a2 + 12 a3 = 2 + x3 a x̂ − x3 a ŷ
1
(8h) Tl

References:
- R. R. Yadav, R. P. Ram, and S. Bhan, On the Thallium-Selenium-Tellurium System, Z. Metallkd. 67, 173–177 (1976).

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 707
- POSCAR: pp. 707

312
Zircon (ZrSiO4) Structure: A4BC_tI24_141_h_b_a

Prototype : ZrSiO4
AFLOW prototype label : A4BC_tI24_141_h_b_a
Strukturbericht designation : None
Pearson symbol : tI24
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=A4BC_tI24_141_h_b_a
--params=a, c/a, y3 , z3

• We have filed this under quartz and related structures since the Si atoms have the same type of Si-O bonding.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 7
8 a1 + 18 a2 + 43 a3 = 3
4 a ŷ + 81 c ẑ (4a) Zr
B2 = 1
8 a1 + 78 a2 + 41 a3 = 1
2 a x̂ + 34 a ŷ + 83 c ẑ (4a) Zr
B3 = 5
8 a1 + 38 a2 + 41 a3 = 1
4 a ŷ + 83 c ẑ (4b) Si
B4 = 3
8 a1 + 58 a2 + 43 a3 = 1
2 a x̂ + 14 a ŷ + 81 c ẑ (4b) Si

313
 B5 = (y3 + z3 ) a1 + z3 a2 + y3 a3 = y3 a ŷ + z3 c ẑ (16h) O
     
B6 = 1
2 − y 3 + z 3 a1 +z 3 a 2 + 1
2 − y 3 a3 = 1
2 − y 3 a ŷ + z3 c ẑ (16h) O
     
B7 = z3 a1 + 12 − y3 + z3 a2 − y3 a3 = 1
4 − y 3 a x̂ + 3
4 a ŷ + 1
4 + z 3 c ẑ (16h) O
     
B8 = z3 a1 + (y3 + z3 ) a2 + 21 + y3 a3 = 4 + y3 a x̂ + 4 a ŷ + 4 + z3 c ẑ
1 1 3
(16h) O
     
B9 = 1
2 + y 3 − z 3 a1 −z 3 a 2 + 1
2 + y 3 a3 = 2 + y3 a ŷ − z3 c ẑ
1
(16h) O
B10 = − (y3 + z3 ) a1 − z3 a2 − y3 a3 = −y3 a ŷ − z3 c ẑ (16h) O
     
B11 = −z3 a1 + 21 + y3 − z3 a2 + y3 a3 = 4 + y3 a x̂ + 4 a ŷ + 4 − z3 c ẑ
1 3 1
(16h) O
     
B12 = −z3 a1 − (y3 + z3 ) a2 + 21 − y3 a3 = 4 − y3 a x̂ + 4 a ŷ + 4 − z3 c ẑ
1 1 3
(16h) O

References:
- R. M. Hazen and L. W. Finger, Crystal structure and compressibility of zircon at high pressure, Am. Mineral. 64,
196–201 (1979).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 708
- POSCAR: pp. 708

314
β-Sn (A5) Structure: A_tI4_141_a

Prototype : β-Sn
AFLOW prototype label : A_tI4_141_a
Strukturbericht designation : A5
Pearson symbol : tI4
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=A_tI4_141_a
--params=a, c/a

√
• When c/a = 2 this structure is equivalent to diamond (A4).

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 7
8 a1 + 18 a2 + 43 a3 = 3
4 a ŷ + 18 c ẑ (4a) Sn
B2 = 1
8 a1 + 78 a2 + 41 a3 = 1
2 a x̂ + 43 a ŷ + 83 c ẑ (4a) Sn

References:

315
- V. T. Deshpande and D. B. Sirdeshmukh, Thermal Expansion of Tetragonal Tin, Acta Cryst. 14, 355–356 (1961),
doi:10.1107/S0365110X61001212.

Found in:
- M. Winter, WebElements: the periodic table on the WWW (1993-2015). The University of Sheffield and WebElements Ltd.

Geometry files:
- CIF: pp. 708
- POSCAR: pp. 709

316
Hausmannite (Mn3O4) Structure: A3B4_tI28_141_ad_h

Prototype : Mn3 O4
AFLOW prototype label : A3B4_tI28_141_ad_h
Strukturbericht designation : None
Pearson symbol : tI28
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=A3B4_tI28_141_ad_h
--params=a, c/a, y3 , z3

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 7
8 a1 + 18 a2 + 43 a3 = 3
4 a ŷ + 81 c ẑ (4a) Mn I
B2 = 1
8 a1 + 78 a2 + 41 a3 = 1
2 a x̂ + 34 a ŷ + 83 c ẑ (4a) Mn I
B3 = 1
2 a1 + 12 a2 = 1
2 c ẑ (8d) Mn II
B4 = 1
2 a2 + 12 a3 = 1
2 a x̂ (8d) Mn II
B5 = 1
2 a1 = 3
4 a x̂ + 14 a ŷ + 41 c ẑ (8d) Mn II
B6 = 1
2 a1 + 12 a2 + 21 a3 = 1
4 a x̂ + 14 a ŷ + 41 c ẑ (8d) Mn II
B7 = (y3 + z3 ) a1 + z3 a2 + y3 a3 = y3 a ŷ + z3 c ẑ (16h) O

317
      
B8 = 1
2− y3 + z3 a1 +z3 a2 + 21 − y3 a3 = 1
2− y3 a ŷ + z3 c ẑ (16h) O
     
B9 = z3 a1 + 12 − y3 + z3 a2 − y3 a3 = 1
4 − y 3 a x̂ + 3
4 a ŷ + 1
4 + z 3 c ẑ (16h) O
     
B10 = z3 a1 + (y3 + z3 ) a2 + 21 + y3 a3 = 4 + y3 a x̂ + 4 a ŷ + 4 + z3 c ẑ
1 1 3
(16h) O
     
B11 = 1
2 + y 3 − z 3 a1 −z 3 a 2 + 1
2 + y 3 a3 = 2 + y3 a ŷ − z3 c ẑ
1
(16h) O
B12 = − (y3 + z3 ) a1 − z3 a2 − y3 a3 = −y3 a ŷ − z3 c ẑ (16h) O
     
B13 = −z3 a1 + 21 + y3 − z3 a2 + y3 a3 = 4 + y3 a x̂ + 4 a ŷ + 4 − z3 c ẑ
1 3 1
(16h) O
     
B14 = −z3 a1 − (y3 + z3 ) a2 + 21 − y3 a3 = 4 − y3 a x̂ + 4 a ŷ + 4 − z3 c ẑ
1 1 3
(16h) O

References:
- D. Jarosch, Crystal structure refinement and reflectance measurements of hausmannite, Mn3 O4 , Mineral. Petrol. 37,
15–23 (1987), doi:10.1007/BF01163155.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4374.

Geometry files:
- CIF: pp. 709
- POSCAR: pp. 709

318
Anatase (TiO2, C5) Structure: A2B_tI12_141_e_a

Prototype : TiO2
AFLOW prototype label : A2B_tI12_141_e_a
Strukturbericht designation : C5
Pearson symbol : tI12
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=A2B_tI12_141_e_a
--params=a, c/a, z2

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 7
8 a1 + 18 a2 + 34 a3 = 3
4 a ŷ + 81 c ẑ (4a) Ti
B2 = 1
8 a1 + 78 a2 + 14 a3 = 1
2 a x̂ + 43 a ŷ + 83 c ẑ (4a) Ti
 
B3 = 4 + z2 a1 + z2 a2 + 4 a3
1 1
= a ŷ + z2 c ẑ
1
4 (8e) O
   
B4 = z2 a1 + 41 + z2 a2 + 43 a3 = 2 a x̂ + 4 a ŷ + 4 + z2 c ẑ
1 1 3
(8e) O
 
B5 = 4 − z2 a1 − z2 a2 + 4 a3
3 3
= 3
a ŷ − z2 c ẑ
4 (8e) O
   
B6 = −z2 a1 + 43 − z2 a2 + 14 a3 = 2 a x̂ + 4 a ŷ + 4 − z2 c ẑ
1 3 1
(8e) O

References:
- C. J. Howard, T. M. Sabine, and F. Dickson, Structural and thermal parameters for rutile and anatase, Acta Crystallogr.
Sect. B Struct. Sci. 47, 462–468 (1991), doi:10.1107/S010876819100335X.

319
Geometry files:
- CIF: pp. 709
- POSCAR: pp. 710

320
MoB (Bg) Structure: AB_tI16_141_e_e

Prototype : MoB
AFLOW prototype label : AB_tI16_141_e_e
Strukturbericht designation : Bg
Pearson symbol : tI16
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=AB_tI16_141_e_e
--params=a, c/a, z1 , z2

Other compounds with this structure:

• BCr, GaZr, B5 Re3 V2 , Co3 Er5 Ni2 , Ga3 Hf2 Sc

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
 
B1 = 1
4 + z 1 a1 + z1 a2 + 41 a3 = 1
4 a ŷ + z1 c ẑ (8e) B
   
B2 = z1 a1 + 41 + z1 a2 + 43 a3 = 1
2 a x̂ + 1
4 a ŷ + 3
4 + z 1 c ẑ (8e) B
 
B3 = 3
4 − z 1 a1 − z1 a2 + 43 a3 = 3
4 a ŷ − z1 c ẑ (8e) B
   
B4 = −z1 a1 + 43 − z1 a2 + 14 a3 = 1
2 a x̂ + 3
4 a ŷ + 1
4 − z 1 c ẑ (8e) B
 
B5 = 1
4 + z 2 a1 + z2 a2 + 41 a3 = 1
4 a ŷ + z2 c ẑ (8e) Mo
   
B6 = z2 a1 + 41 + z2 a2 + 43 a3 = 2 a x̂ + 4 a ŷ + 4 + z2 c ẑ
1 1 3
(8e) Mo
 
B7 = 4 − z2 a1 − z2 a2 + 4 a3
3 3
= 3
4 a ŷ − z2 c ẑ (8e) Mo
   
B8 = −z2 a1 + 43 − z2 a2 + 14 a3 = 2 a x̂ + 4 a ŷ + 4 − z2 c ẑ
1 3 1
(8e) Mo

References:

321
- R. Kiessling, The Crystal Structure of Molybdenum and Tungsten Borides, Acta Chem. Scand. 1, 893–916 (1947),
doi:10.3891/acta.chem.scand.01-0893.

Geometry files:
- CIF: pp. 710
- POSCAR: pp. 710

322
Ga2Hf Structure: A2B_tI24_141_2e_e

Prototype : Ga2 Hf
AFLOW prototype label : A2B_tI24_141_2e_e
Strukturbericht designation : None
Pearson symbol : tI24
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=A2B_tI24_141_2e_e
--params=a, c/a, z1 , z2 , z3

Other compounds with this structure:

• Al2 Mg, Al2 Ti, Ga2 Ti, In2 Zr, Pb2 Pr, Pb2 Pu, PuSn2

• When z1 = 1/4, z2 = 5/12, and z3 = 1/12, the atoms are on the sites of√the indium (A6) lattice. If, in this case, c = 6a,
the atoms are on the sites of a face-centered cubic lattice, and if c = a/ 2, the atoms are on the site of a body-centered
cubic lattice. This lattice is placed with the face-centered cubic lattices because most known structures have c near 6a.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
 
B1 = 1
4 + z 1 a1 + z1 a2 + 41 a3 = 1
4 a ŷ + z1 c ẑ (8e) Ga I
   
B2 = z1 a1 + 41 + z1 a2 + 34 a3 = 1
2 a x̂ + 1
4 a ŷ + 3
4 + z 1 c ẑ (8e) Ga I
 
B3 = 3
4 − z 1 a1 − z1 a2 + 43 a3 = 3
4 a ŷ − z1 c ẑ (8e) Ga I
   
B4 = −z1 a1 + 34 − z1 a2 + 14 a3 = 1
2 a x̂ + 3
4 a ŷ + 1
4 − z 1 c ẑ (8e) Ga I
 
B5 = 4 + z2 a1 + z2 a2 + 4 a3
1 1
= 1
4 a ŷ + z2 c ẑ (8e) Ga II
   
B6 = z2 a1 + 41 + z2 a2 + 34 a3 = 2 a x̂ + 4 a ŷ + 4 + z2 c ẑ
1 1 3
(8e) Ga II
 
B7 = 4 − z2 a1 − z2 a2 + 4 a3
3 3
= 3
4 a ŷ − z2 c ẑ (8e) Ga II
   
B8 = −z2 a1 + 34 − z2 a2 + 14 a3 = 2 a x̂ + 4 a ŷ + 4 − z2 c ẑ
1 3 1
(8e) Ga II

323
  
B9 = 1
4+ z3 a1 + z3 a2 + 41 a3 = 1
4 a ŷ + z3 c ẑ (8e) Hf
   
B10 = z3 a1 + 14 + z3 a2 + 34 a3 = 1
2 a x̂ + 1
4 a ŷ + 3
4 + z 3 c ẑ (8e) Hf
 
B11 = 3
4 − z 3 a1 − z3 a2 + 43 a3 = 3
4 a ŷ − z3 c ẑ (8e) Hf
   
B12 = −z3 a1 + 34 − z3 a2 + 14 a3 = 1
2 a x̂ + 3
4 a ŷ + 1
4 − z 3 c ẑ (8e) Hf

References:
- K. Schubert, H. G. Meissner, M. Pötzschke, W. Rossteutscher, and E. Stolz, Einige Strukturdaten metallischer Phasen (7),
Naturwissenschaften 49, 57 (1962).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 3436.

Geometry files:
- CIF: pp. 710
- POSCAR: pp. 711

324
NbP ("40") Structure: AB_tI8_141_a_b

Prototype : NbP
AFLOW prototype label : AB_tI8_141_a_b
Strukturbericht designation : "40"
Pearson symbol : tI8
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=AB_tI8_141_a_b
--params=a, c/a

• When c/a = 2, the atoms in this lattice are on the sites of the face-centered cubic lattice. Thus (Lu, 1991) use this
lattice for their structural stability studies, and arbitrarily assign this lattice a Strukturbericht designation of "40". Note
that (Schönberg, 1954) gives the space group as I41 22, but as (Villars, 1991) notes, the coordinates given increase the
symmetry to I41 /amd

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 7
8 a1 + 18 a2 + 43 a3 = 3
4 a ŷ + 18 c ẑ (4a) Nb
B2 = 1
8 a1 + 78 a2 + 41 a3 = 1
2 a x̂ + 43 a ŷ + 83 c ẑ (4a) Nb
B3 = 5
8 a1 + 38 a2 + 41 a3 = 1
4 a ŷ + 38 c ẑ (4b) P
B4 = 3
8 a1 + 58 a2 + 43 a3 = 1
2 a x̂ + 41 a ŷ + 81 c ẑ (4b) P

References:
- N. Schönberg, An X-Ray Investigation of Transition Metal Phosphides, Acta Chem. Scand. 8, 226–239 (1954),

325
doi:10.3891/acta.chem.scand.08-0226.
- Z. W. Lu., S.-H. Wei, and A. Zunger, Long-range order in binary late-transition-metal alloys, Phys. Rev. Lett. 66, 1753
(1991), doi:10.1103/PhysRevLett.66.1753.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4511.

Geometry files:
- CIF: pp. 711
- POSCAR: pp. 711

326
β-In2S3 Crystal Structure: A2B3_tI80_141_ceh_3h

Prototype : β-In2 S3
AFLOW prototype label : A2B3_tI80_141_ceh_3h
Strukturbericht designation : None
Pearson symbol : tI80
Space group number : 141
Space group symbol : I41 /amd
AFLOW prototype command : aflow --proto=A2B3_tI80_141_ceh_3h
--params=a, c/a, z2 , y3 , z3 , y4 , z4 , y5 , z5 , y6 , z6

• This is a spinel structure with ordered defects.

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (8c) In I
B2 = 1
2 a1 + 12 a3 = 1
2 a ŷ (8c) In I
B3 = 1
2 a2 = 1
4 a x̂ + 34 a ŷ + 41 c ẑ (8c) In I
B4 = 1
2 a3 = 1
4 a x̂ + 14 a ŷ + 43 c ẑ (8c) In I
 
B5 = + z2 a1 + z2 a2 + 14 a3
1
4 = a ŷ + z2 c ẑ
1
4 (8e) In II
   
B6 = z2 a1 + 41 + z2 a2 + 34 a3 = 1
2 a x̂ + 1
4 a ŷ + 3
4 + z2 c ẑ (8e) In II
 
B7 = 3
4 − z2 a1 − z2 a2 + 34 a3 = 3
a ŷ − z2 c ẑ
4 (8e) In II
   
B8 = −z2 a1 + 43 − z2 a2 + 14 a3 = 2 a x̂ + 4 a ŷ + 4 − z2 c ẑ
1 3 1
(8e) In II
B9 = (y3 + z3 ) a1 + z3 a2 + y3 a3 = y3 a ŷ + z3 c ẑ (16h) In III
     
B10 = 1
2 − y3 + z3 a1 +z3 a2 + 21 − y3 a3 = 1
2 − y3 a ŷ + z3 c ẑ (16h) In III

327
      
B11 = z3 a1 + − y3 + z3 a2 − y3 a3
1
2 = − y3 a x̂ + 43 a ŷ + 14 + z3 c ẑ
1
4 (16h) In III
     
B12 = z3 a1 + (y3 + z3 ) a2 + 12 + y3 a3 = 1
4 + y 3 a x̂ + 1
4 a ŷ + 3
4 + z 3 c ẑ (16h) In III
     
B13 = 1
2 + y 3 − z3 a1 −z 3 a 2 + 1
2 + y 3 a3 = 2 + y3 a ŷ − z3 c ẑ
1
(16h) In III
B14 = − (y3 + z3 ) a1 − z3 a2 − y3 a3 = −y3 a ŷ − z3 c ẑ (16h) In III
     
B15 = −z3 a1 + 21 + y3 − z3 a2 + y3 a3 = 1
4 + y 3 a x̂ + 3
4 a ŷ + 1
4 − z 3 c ẑ (16h) In III
     
B16 = −z3 a1 − (y3 + z3 ) a2 + 21 − y3 a3 = 4 − y3 a x̂ + 4 a ŷ + 4 − z3 c ẑ
1 1 3
(16h) In III
B17 = (y4 + z4 ) a1 + z4 a2 + y4 a3 = y4 a ŷ + z4 c ẑ (16h) SI
     
B18 = 2 − y4 + z4 a1 +z4 a2 + 2 − y4 a3
1 1
= 2 − y4 a ŷ + z4 c ẑ
1
(16h) SI
     
B19 = z4 a1 + 12 − y4 + z4 a2 − y4 a3 = 4 − y4 a x̂ + 4 a ŷ + 4 + z4 c ẑ
1 3 1
(16h) SI
     
B20 = z4 a1 + (y4 + z4 ) a2 + 12 + y4 a3 = 4 + y4 a x̂ + 4 a ŷ + 4 + z4 c ẑ
1 1 3
(16h) SI
     
B21 = 2 + y4 − z4 a1 −z4 a2 + 2 + y4 a3
1 1
= 2 + y4 a ŷ − z4 c ẑ
1
(16h) SI
B22 = − (y4 + z4 ) a1 − z4 a2 − y4 a3 = −y4 a ŷ − z4 c ẑ (16h) SI
     
B23 = −z4 a1 + 21 + y4 − z4 a2 + y4 a3 = 1
4 + y 4 a x̂ + 3
4 a ŷ + 1
4 − z 4 c ẑ (16h) SI
     
B24 = −z4 a1 − (y4 + z4 ) a2 + 21 − y4 a3 = 4 − y4 a x̂ + 4 a ŷ + 4 − z4 c ẑ
1 1 3
(16h) SI
B25 = (y5 + z5 ) a1 + z5 a2 + y5 a3 = y5 a ŷ + z5 c ẑ (16h) S II
     
B26 = 1
2 − y 5 + z 5 a1 +z 5 a 2 + 1
2 − y 5 a3 = 1
2 − y 5 a ŷ + z5 c ẑ (16h) S II
     
B27 = z5 a1 + 12 − y5 + z5 a2 − y5 a3 = 1
4 − y 5 a x̂ + 3
4 a ŷ + 1
4 + z 5 c ẑ (16h) S II
     
B28 = z5 a1 + (y5 + z5 ) a2 + 21 + y5 a3 = 4 + y5 a x̂ + 4 a ŷ + 4 + z5 c ẑ
1 1 3
(16h) S II
     
B29 = 2 + y5 − z5 a1 −z5 a2 + 2 + y5 a3
1 1
= 2 + y5 a ŷ − z5 c ẑ
1
(16h) S II
B30 = − (y5 + z5 ) a1 − z5 a2 − y5 a3 = −y5 a ŷ − z5 c ẑ (16h) S II
     
B31 = −z5 a1 + 21 + y5 − z5 a2 + y5 a3 = 4 + y5 a x̂ + 4 a ŷ + 4 − z5 c ẑ
1 3 1
(16h) S II
     
B32 = −z5 a1 − (y5 + z5 ) a2 + 21 − y5 a3 = 4 − y5 a x̂ + 4 a ŷ + 4 − z5 c ẑ
1 1 3
(16h) S II
B33 = (y6 + z6 ) a1 + z6 a2 + y6 a3 = y6 a ŷ + z6 c ẑ (16h) S III
     
B34 = 2 − y6 + z6 a1 +z6 a2 + 2 − y6 a3
1 1
= 2 − y6 a ŷ + z6 c ẑ
1
(16h) S III
     
B35 = z6 a1 + 12 − y6 + z6 a2 − y6 a3 = 1
4 − y 6 a x̂ + 3
4 a ŷ + 1
4 + z 6 c ẑ (16h) S III
     
B36 = z6 a1 + (y6 + z6 ) a2 + 21 + y6 a3 = 4 + y6 a x̂ + 4 a ŷ + 4 + z6 c ẑ
1 1 3
(16h) S III
     
B37 = 1
2 + y 6 − z 6 a1 −z 6 a 2 + 1
2 + y 6 a3 = 2 + y6 a ŷ − z6 c ẑ
1
(16h) S III
B38 = − (y6 + z6 ) a1 − z6 a2 − y6 a3 = −y6 a ŷ − z6 c ẑ (16h) S III
     
B39 = −z6 a1 + 21 + y6 − z6 a2 + y6 a3 = 1
4 + y 6 a x̂ + 3
4 a ŷ + 1
4 − z 6 c ẑ (16h) S III
     
B40 = −z6 a1 − (y6 + z6 ) a2 + 21 − y6 a3 = 4 − y6 a x̂ + 4 a ŷ + 4 − z6 c ẑ
1 1 3
(16h) S III

References:
- N. S. Rampersadh, A. M. Venter, and D. G. Billing, Rietveld refinement of In2 S3 using neutron and X-ray powder
diffraction data, Physica B 350, e383–e385 (2004), doi:10.1016/j.physb.2004.03.102.

Geometry files:
- CIF: pp. 711
- POSCAR: pp. 712

328
PPrS4 Structure: ABC4_tI96_142_e_ab_2g

Prototype : PPrS4
AFLOW prototype label : ABC4_tI96_142_e_ab_2g
Strukturbericht designation : None
Pearson symbol : tI96
Space group number : 142
Space group symbol : I41 /acd
AFLOW prototype command : aflow --proto=ABC4_tI96_142_e_ab_2g
--params=a, c/a, x3 , x4 , y4 , z4 , x5 , y5 , z5

Body-centered Tetragonal primitive vectors:

a1 = − 21 a x̂ + 12 a ŷ + 12 c ẑ
a2 = 1
2 a x̂ − 12 a ŷ + 12 c ẑ
a3 = 1
2 a x̂ + 12 a ŷ − 12 c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 5
8 a1 + 83 a2 + 14 a3 = 1
4 a ŷ + 38 c ẑ (8a) Pr I
B2 = 3
8 a1 + 85 a2 + 34 a3 = 1
2 a x̂ + 41 a ŷ + 18 c ẑ (8a) Pr I
B3 = 7
8 a1 + 81 a2 + 34 a3 = 3
4 a ŷ + 18 c ẑ (8a) Pr I
B4 = 1
8 a1 + 87 a2 + 14 a3 = 1
2 a x̂ + 43 a ŷ + 38 c ẑ (8a) Pr I
B5 = 3
8 a1 + 81 a2 + 14 a3 = 1
4 a ŷ + 18 c ẑ (8b) Pr II
B6 = 1
8 a1 + 83 a2 + 34 a3 = 1
2 a x̂ + 41 a ŷ + 78 c ẑ (8b) Pr II
B7 = 5
8 a1 + 87 a2 + 34 a3 = 1
2 a x̂ + 41 a ŷ + 38 c ẑ (8b) Pr II
B8 = 7
8 a1 + 85 a2 + 14 a3 = 1
4 a ŷ + 58 c ẑ (8b) Pr II

329
  
B9 = 1
4 a1 + 14 + x3 a2 + x3 a3 = x3 a x̂ + 41 c ẑ (16e) P
   
B10 = 3
4 a1 + 1
4 − x3 a2 + 1
2 − x3 a3 = −x3 a x̂ + 21 a ŷ + 41 c ẑ (16e) P
   
B11 = 4 + x3 a1 + 4 a2 + x3 a3
1 3
= 1
4 a x̂ + 3
4 + x 3 a ŷ + 21 c ẑ (16e) P
     
B12 = 1
4 − x 3 a 1 + 1
4 a2 + 1
2 − x3 a3 = 1
4 a x̂ + 1
4 − x 3 a ŷ (16e) P
 
B13 = 4 a1 + 4 − x3 a2 − x3 a3
3 3
= −x3 a x̂ + 43 c ẑ (16e) P
     
B14 = 4 a1 + 4 + x3 a2 + 2 + x3
1 3 1
a3 = 2 + x3 a x̂ + 4 c ẑ
1 1
(16e) P
   
B15 = 4 − x3 a1 + 4 a2 − x3 a3
3 1
= 4 a x̂ + 4 − x3 a ŷ + 2 c ẑ
3 1 1
(16e) P
     
B16 = 4 + x3 a1 + 4 a2 + 2 + x3
3 3 1
a3 = 4 a x̂ + 4 + x3 a ŷ + 2 c ẑ
1 1 1
(16e) P
B17 = (y4 + z4 ) a1 + (x4 + z4 ) a2 + = x4 a x̂ + y4 a ŷ + z4 c ẑ (32g) SI
(x4 + y4 ) a3
   
B18 = 1
2 − y 4 + z 4 a1 + (z4 − x4 ) a2 + = −x4 a x̂ + 1
2 − y4 a ŷ + z4 c ẑ (32g) SI
 
1
2 − x4 − y4 a3
     
B19 = (x4 + z4 ) a1 + 12 − y4 + z4 a2 + = − y4 a x̂ + 43 + x4 a ŷ +
1
4 (32g) SI
(x4 − y4 ) a3
 
4 + z4 c ẑ
1
   
B20 = (z4 − x4 ) a1 + (y4 +  z4 ) a2 + = 1
4 + y 4 a x̂ + 1
− x 4 a ŷ + (32g) SI
4
1
− +

x y 4 a3
4 + z4 c ẑ
4 3
2
   
B21 = (y4 − z4 ) a1 + 21 − x4 − z4 a2 + = 2 − x4 a x̂ + y4 a ŷ − z4 c ẑ
1
(32g) SI
 
2 − x4 + y4 a3
1
   
B22 = 1
2 − y4 − z4 a1 + = x4 a x̂ − y4 a ŷ + 1
2 − z4 c ẑ (32g) SI
 
2 + x4 − z4 a2 + (x4 − y4 ) a3
1
     
B23 = 2 + x4 − z4 a1 + (y4 − z4 ) a2 +
1
= + y4 a x̂ + 41
3
4 + x4 a ŷ + (32g) SI
(x4 + y4 ) a3
 
1
4 − z4 c ẑ
     
B24 = 1
2 − x4 − z4 a1 + = 4 − y4 a x̂ + 4
1 1
− x4 a ŷ + (32g) SI
   
2 − y4 − z4 a2 + 2 − x4 − y4 a3
1 1 1
4 − z4 c ẑ
B25 = − (y4 + z4 ) a1 − (x4 + z4 ) a2 − = −x4 a x̂ − y4 a ŷ − z4 c ẑ (32g) SI
(x4 + y4 ) a3
   
B26 = 1
2 + y 4 − z 4 a1 + (x4 − z4 ) a2 + = x4 a x̂ + 1
2 + y4 a ŷ − z4 c ẑ (32g) SI
 
1
2 + x 4 + y4 a3
     
B27 = − (x4 + z4 ) a1 + 21 + y4 − z4 a2 + = + y4 a x̂ + 43 − x4 a ŷ +
1
4 (32g) SI
(y4 − x4 ) a3
 
1
4 − z 4 c ẑ
   
B28 = (x4 − z4 ) a1 − (y4 +  z4 ) a2 + = 1
4 − y 4 a x̂ + 1
+ x 4 a ŷ + (32g) SI
4
1
+ −

x y4 a3 3
4 − z4 c ẑ
2 4
   
B29 = (z4 − y4 ) a1 + 21 + x4 + z4 a2 + = 2 + x4 a x̂ − y4 a ŷ + z4 c ẑ
1
(32g) SI
 
2 + x4 − y4 a3
1
   
B30 = 1
2 + y 4 + z4 a1 + = −x4 a x̂ + y4 a ŷ + 1
2 + z4 c ẑ (32g) SI
 
2 − x4 + z4 a2 + (y4 − x4 ) a3
1
     
B31 = 1
2 − x 4 + z 4 a1 + (z4 − y4 ) a2 − = − y4 a x̂ + 41
3
4 − x4 a ŷ + (32g) SI
(x4 + y4 ) a3
 
4 + z4
1
c ẑ
     
B32 = 1
2 + x4 + z4 a1 + = 4 + y4 a x̂ + 4
1 1
+ x4 a ŷ + (32g) SI
   
2 + y4 + z4 a2 + 2 + x4 + y4 a3 4 + z4
1 1 1
c ẑ

330
 B33 = (y5 + z5 ) a1 + (x5 + z5 ) a2 + = x5 a x̂ + y5 a ŷ + z5 c ẑ (32g) S II
(x5 + y5 ) a3
   
B34 = 2 − y5 +
1
z5 a1 + (z5 − x5 ) a2 + = −x5 a x̂ + 1
2 − y5 a ŷ + z5 c ẑ (32g) S II
 
1
2 − x5 − y5 a3
     
B35 = (x5 + z5 ) a1 + 21 − y5 + z5 a2 + = − y5 a x̂ + 43 + x5 a ŷ +
1
4 (32g) S II
(x5 − y5 ) a3
 
4 + z5 c ẑ
1
   
B36 = (z5 − x5 ) a1 + (y5 +  z5 ) a2 + = 4 + y5 a x̂ + 4 − x5 a ŷ +
1 1
(32g) S II
2 − x5 + y5 a3
1
4 + z5 c ẑ
3
   
B37 = (y5 − z5 ) a1 + 21 − x5 − z5 a2 + = 2 − x5 a x̂ + y5 a ŷ − z5 c ẑ
1
(32g) S II
 
1
2 − x 5 + y 5 a3
   
B38 = 2 − y5 − z5 a1 +
1
= x5 a x̂ − y5 a ŷ + 1
2 − z5 c ẑ (32g) S II

2 + x5 − z5 a2 + (x5 − y5 ) a3
1
     
B39 = 2 + x5 − z5 a1 + (y5 − z5 ) a2 +
1
= + y5 a x̂ + 41
3
4 + x5 a ŷ + (32g) S II
(x5 + y5 ) a3
 
1
4 − z 5 c ẑ
     
B40 = 1
2 − x5 − z5 a1 + = 4 − y5 a x̂ + 4
1 1
− x5 a ŷ + (32g) S II
   
1
2 − y 5 − z 5 a2 + 1
2 − x5 − y 5 a3 1
4 − z5 c ẑ
B41 = − (y5 + z5 ) a1 − (x5 + z5 ) a2 − = −x5 a x̂ − y5 a ŷ − z5 c ẑ (32g) S II
(x5 + y5 ) a3
   
B42 = 2 + y5 −
1
z5 a1 + (x5 − z5 ) a2 + = x5 a x̂ + 1
2 + y5 a ŷ − z5 c ẑ (32g) S II
 
2 + x5 + y5 a3
1
     
B43 = − (x5 + z5 ) a1 + 21 + y5 − z5 a2 + = + y5 a x̂ + 43 − x5 a ŷ +
1
4 (32g) S II
(y5 − x5 ) a3
 
1
4 − z5 c ẑ
   
B44 = (x5 − z5 ) a1 − (y5 +  z5 ) a2 + = 4 − y5 a x̂ + 4 + x5 a ŷ +
1 1
(32g) S II
2 + x5 − y5 a3
1 3
4 − z5 c ẑ
   
B45 = (z5 − y5 ) a1 + 21 + x5 + z5 a2 + = 2 + x5 a x̂ − y5 a ŷ + z5 c ẑ
1
(32g) S II
 
2 + x5 − y5 a3
1
   
B46 = 1
2 + y5 + z5 a1 + = −x5 a x̂ + y5 a ŷ + 1
2 + z5 c ẑ (32g) S II
 
2 − x5 + z5 a2 + (y5 − x5 ) a3
1
     
B47 = 2 − x5 + z5 a1 + (z5 − y5 ) a2 −
1
= − y5 a x̂ + 41
3
4 − x5 a ŷ + (32g) S II
(x5 + y5 ) a3
 
4 + z5
1
c ẑ
     
B48 = 1
2 + x5 + z5 a1 + = 4 + y5 a x̂ + 4
1 1
+ x5 a ŷ + (32g) S II
   
1
2 + y 5 + z 5 a 2 + 1
2 + x5 + y 5 a3 4 + z5
1
c ẑ

References:
- C. Wibbelmann, W. Brockner, B. Eisenmann, and H. Schäfer, Kristallstruktur und Schwingungsspektrum des
Praseodym-ortho-Thiophosphates PrPS4 , Z. Naturforsch. 39 a, 190–194 (1983).
Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 712
- POSCAR: pp. 713

331
ζ-AgZn (Bb) Structure: A2B_hP9_147_g_ad

Prototype : ζ-AgZn
AFLOW prototype label : A2B_hP9_147_g_ad
Strukturbericht designation : Bb
Pearson symbol : hP9
Space group number : 147
Space group symbol : P3̄
AFLOW prototype command : aflow --proto=A2B_hP9_147_g_ad
--params=a, c/a, z2 , x3 , y3 , z3

Other compounds with this structure:

• Ag10 CdZn9 , Ag50 MgZn49

• When z2 = 0, x3 = 1/3, y3 = 0, and z3 = 1/2, this structure becomes the hexagonal omega (C32) structure. This is an
alloy phase. The (1a) and (2d) sites are pure Zn, but the (6g) site is a mixture of Ag and Zn, so we designate it as “M”.
If the system is stoichiometric then M = (Ag4.5 ,Zn1.5 ).

332
Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Zn
B2 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ +1
√ a ŷ + z2 c ẑ (2d) Zn
2 3
B3 = 2
3 a1 + 13 a2 − z2 a3 = 1 1
2 a x̂ − 2 3
√ a ŷ − z2 c ẑ (2d) Zn
√
B4 = x3 a1 + y3 a2 + z3 a3 = 1
2 (x3 + y3 ) a x̂ + 23 (y3 − x3 ) a ŷ + z3 c ẑ (6g) M
√
B5 = −y3 a1 + (x3 − y3 ) a2 + z3 a3 = 1
2 (x3 − 2y3 ) a x̂ + 2 x3 a ŷ + z3 c ẑ
3
(6g) M
√
B6 = (y3 − x3 ) a1 − x3 a2 + z3 a3 = 1
2 (y3 − 2x3 ) a x̂ − 2 y3 a ŷ + z3 c ẑ
3
(6g) M
√
B7 = −x3 a1 − y3 a2 − z3 a3 = − 21 (x3 + y3 ) a x̂+ 2
3
(x3 − y3 ) a ŷ−z3 c ẑ (6g) M
√
B8 = y3 a1 + (y3 − x3 ) a2 − z3 a3 = 1
2 (2y3 − x3 ) a x̂ − 3
2 x3 a ŷ − z3 c ẑ (6g) M
√
B9 = (x3 − y3 ) a1 + x3 a2 − z3 a3 = 1
2 (2x3 − y3 ) a x̂ + 3
2 y3 a ŷ − z3 c ẑ (6g) M

References:
- G. Bergman and R. W. Jaross, On the Crystal Structure of the ζ Phase in the Silver-Zinc System and the Mechanism of the
β − ζ Transformation, Acta Cryst. 8, 232–235 (1955), doi:10.1107/S0365110X55000765.

Geometry files:
- CIF: pp. 713
- POSCAR: pp. 713

333
Solid Cubane (C8H8) Structure: AB_hR16_148_cf_cf

Prototype : C8 H8
AFLOW prototype label : AB_hR16_148_cf_cf
Strukturbericht designation : None
Pearson symbol : hR16
Space group number : 148
Space group symbol : R3̄
AFLOW prototype command : aflow --proto=AB_hR16_148_cf_cf [--hex]
--params=a, c/a, x1 , x2 , x3 , y3 , z3 , x4 , y4 , z4

• Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

334
 B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) CI
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) CI
B3 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2c) HI
B4 = −x2 a1 − x2 a2 − x2 a3 = −x2 c ẑ (2c) HI
B5 = x3 a1 + y3 a2 + z3 a3 = 1
2 (x3 − z3 ) a x̂ + 1
√ (2y3 − z3 − x3 ) a ŷ + (6 f ) C II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B6 = z3 a1 + x3 a2 + y3 a3 = 1
2 (z3 − y3 ) a x̂ + 1
√ (2x3 − y3 − z3 ) a ŷ + (6 f ) C II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B7 = y3 a1 + z3 a2 + x3 a3 = 1
2 (y3 − x3 ) a x̂ + 1
√ (2z3 − x3 − y3 ) a ŷ + (6 f ) C II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B8 = −x3 a1 − y3 a2 − z3 a3 = 1
2 (z3 − x3 ) a x̂ + 1
√ (z3 + x3 − 2y3 ) a ŷ − (6 f ) C II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B9 = −z3 a1 − x3 a2 − y3 a3 = 1
2 (y3 − z3 ) a x̂ + 1
√ (y3 + z3 − 2x3 ) a ŷ − (6 f ) C II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B10 = −y3 a1 − z3 a2 − x3 a3 = 1
2 (x3 − y3 ) a x̂ + 1
√ (x3 + y3 − 2z3 ) a ŷ − (6 f ) C II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B11 = x4 a1 + y4 a2 + z4 a3 = 1
2 (x4 − z4 ) a x̂ + 1
√ (2y4 − z4 − x4 ) a ŷ + (6 f ) H II
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B12 = z4 a1 + x4 a2 + y4 a3 = 1
2 (z4 − y4 ) a x̂ + 1
√ (2x4 − y4 − z4 ) a ŷ + (6 f ) H II
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B13 = y4 a1 + z4 a2 + x4 a3 = 1
2 (y4 − x4 ) a x̂ + 1
√ (2z4 − x4 − y4 ) a ŷ + (6 f ) H II
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B14 = −x4 a1 − y4 a2 − z4 a3 = 1
2 (z4 − x4 ) a x̂ + 1
√ (z4 + x4 − 2y4 ) a ŷ − (6 f ) H II
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B15 = −z4 a1 − x4 a2 − y4 a3 = 1
2 (y4 − z4 ) a x̂ + 1
√ (y4 + z4 − 2x4 ) a ŷ − (6 f ) H II
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B16 = −y4 a1 − z4 a2 − x4 a3 = 1
2 (x4 − y4 ) a x̂ + 1
√ (x4 + y4 − 2z4 ) a ŷ − (6 f ) H II
2 3
1
3 (x4 + y4 + z4 ) c ẑ

References:
- E. B. Fleischer, X-Ray Structure Determination of Cubane, J. Am. Chem. Soc. 86, 3889–3890 (1964),
doi:10.1021/ja01072a069.

Geometry files:
- CIF: pp. 713
- POSCAR: pp. 714

335
BiI3 (D05) Structure: AB3_hR8_148_c_f

Prototype : BiI3
AFLOW prototype label : AB3_hR8_148_c_f
Strukturbericht designation : D05
Pearson symbol : hR8
Space group number : 148
Space group symbol : R3̄
AFLOW prototype command : aflow --proto=AB3_hR8_148_c_f [--hex]
--params=a, c/a, x1 , x2 , y2 , z2

Other compounds with this structure:

• SbI3 , AsI3 , FeCl3 , CrBr3

• Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

336
 B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) Bi
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) Bi
B3 = x2 a1 + y2 a2 + z2 a3 = 1
2 (x2 − z2 ) a x̂ + 1
√ (2y2 − z2 − x2 ) a ŷ + (6 f ) I
2 3
1
3 (x2 + y2 + z2 ) c ẑ
B4 = z2 a1 + x2 a2 + y2 a3 = 1
2 (z2 − y2 ) a x̂ + 1
√ (2x2 − y2 − z2 ) a ŷ + (6 f ) I
2 3
1
3 (x2 + y2 + z2 ) c ẑ
B5 = y2 a1 + z2 a2 + x2 a3 = 1
2 (y2 − x2 ) a x̂ + 1
√ (2z2 − x2 − y2 ) a ŷ + (6 f ) I
2 3
1
3 (x2 + y2 + z2 ) c ẑ
B6 = −x2 a1 − y2 a2 − z2 a3 = 1
2 (z2 − x2 ) a x̂ + 1
√ (z2 + x2 − 2y2 ) a ŷ − (6 f ) I
2 3
1
3 (x2 + y2 + z2 ) c ẑ
B7 = −z2 a1 − x2 a2 − y2 a3 = 1
2 (y2 − z2 ) a x̂ + 1
√ (y2 + z2 − 2x2 ) a ŷ − (6 f ) I
2 3
1
3 (x2 + y2 + z2 ) c ẑ
B8 = −y2 a1 − z2 a2 − x2 a3 = 1
2 (x2 − y2 ) a x̂ + 1
√ (x2 + y2 − 2z2 ) a ŷ − (6 f ) I
2 3
1
3 (x2 + y2 + z2 ) c ẑ

References:
- H. Braekken, Die Kristallstruktur der Trijodide von Arsen, Antimon und Wismut, Zeitschrift für Kristallographie -
Crystalline Materials 74, 67–72 (1930), doi:10.1524/zkri.1930.74.1.67.

Found in:
- C. Hermann, O. Lohrmann, and H. Philipp, Strukturbericht Band II, 1928-1932 (Akademsiche Verlagsgesellschaft M. B.
H., Leipzig, 1937), pp. 25-27.

Geometry files:
- CIF: pp. 714
- POSCAR: pp. 714

337
PdAl Structure: AB_hR26_148_b2f_a2f

Prototype : PdAl
AFLOW prototype label : AB_hR26_148_b2f_a2f
Strukturbericht designation : None
Pearson symbol : hR26
Space group number : 148
Space group symbol : R3̄
AFLOW prototype command : aflow --proto=AB_hR26_148_b2f_a2f [--hex]
--params=a, c/a, x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6

• Hexagonal settings of this structure can be obtained with the option --hex.

338
Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Pd I
B2 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 c ẑ (1b) Al I
B3 = x3 a1 + y3 a2 + z3 a3 = 1
2 (x3 − z3 ) a x̂ + 1
√ (2y3 − z3 − x3 ) a ŷ + (6 f ) Al II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B4 = z3 a1 + x3 a2 + y3 a3 = 1
2 (z3 − y3 ) a x̂ + 1
√ (2x3 − y3 − z3 ) a ŷ + (6 f ) Al II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B5 = y3 a1 + z3 a2 + x3 a3 = 1
2 (y3 − x3 ) a x̂ + 1
√ (2z3 − x3 − y3 ) a ŷ + (6 f ) Al II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B6 = −x3 a1 − y3 a2 − z3 a3 = 1
2 (z3 − x3 ) a x̂ + 1
√ (z3 + x3 − 2y3 ) a ŷ − (6 f ) Al II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B7 = −z3 a1 − x3 a2 − y3 a3 = 1
2 (y3 − z3 ) a x̂ + 1
√ (y3 + z3 − 2x3 ) a ŷ − (6 f ) Al II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B8 = −y3 a1 − z3 a2 − x3 a3 = 1
2 (x3 − y3 ) a x̂ + 1
√ (x3 + y3 − 2z3 ) a ŷ − (6 f ) Al II
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B9 = x4 a1 + y4 a2 + z4 a3 = 1
2 (x4 − z4 ) a x̂ + 1
√ (2y4 − z4 − x4 ) a ŷ + (6 f ) Al III
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B10 = z4 a1 + x4 a2 + y4 a3 = 1
2 (z4 − y4 ) a x̂ + 1
√ (2x4 − y4 − z4 ) a ŷ + (6 f ) Al III
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B11 = y4 a1 + z4 a2 + x4 a3 = 1
2 (y4 − x4 ) a x̂ + 1
√ (2z4 − x4 − y4 ) a ŷ + (6 f ) Al III
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B12 = −x4 a1 − y4 a2 − z4 a3 = 1
2 (z4 − x4 ) a x̂ + 1
√ (z4 + x4 − 2y4 ) a ŷ − (6 f ) Al III
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B13 = −z4 a1 − x4 a2 − y4 a3 = 1
2 (y4 − z4 ) a x̂ + 1
√ (y4 + z4 − 2x4 ) a ŷ − (6 f ) Al III
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B14 = −y4 a1 − z4 a2 − x4 a3 = 1
2 (x4 − y4 ) a x̂ + 1
√ (x4 + y4 − 2z4 ) a ŷ − (6 f ) Al III
2 3
1
3 (x4 + y4 + z4 ) c ẑ
B15 = x5 a1 + y5 a2 + z5 a3 = 1
2 (x5 − z5 ) a x̂ + 1
√ (2y5 − z5 − x5 ) a ŷ + (6 f ) Pd II
2 3
1
3 (x5 + y5 + z5 ) c ẑ
B16 = z5 a1 + x5 a2 + y5 a3 = 1
2 (z5 − y5 ) a x̂ + 1
√ (2x5 − y5 − z5 ) a ŷ + (6 f ) Pd II
2 3
1
3 (x5 + y5 + z5 ) c ẑ
B17 = y5 a1 + z5 a2 + x5 a3 = 1
2 (y5 − x5 ) a x̂ + 1
√ (2z5 − x5 − y5 ) a ŷ + (6 f ) Pd II
2 3
1
3 (x5 + y5 + z5 ) c ẑ

339
 B18 = −x5 a1 − y5 a2 − z5 a3 = 1
2 (z5 − x5 ) a x̂ + 1
√ (z5 + x5 − 2y5 ) a ŷ − (6 f ) Pd II
2 3
1
3 (x5 + y5 + z5 ) c ẑ
B19 = −z5 a1 − x5 a2 − y5 a3 = 1
2 (y5 − z5 ) a x̂ + 1
√ (y5 + z5 − 2x5 ) a ŷ − (6 f ) Pd II
2 3
1
3 (x5 + y5 + z5 ) c ẑ
B20 = −y5 a1 − z5 a2 − x5 a3 = 1
2 (x5 − y5 ) a x̂ + 1
√ (x5 + y5 − 2z5 ) a ŷ − (6 f ) Pd II
2 3
1
3 (x5 + y5 + z5 ) c ẑ
B21 = x6 a1 + y6 a2 + z6 a3 = 1
2 (x6 − z6 ) a x̂ + 1
√ (2y6 − z6 − x6 ) a ŷ + (6 f ) Pd III
2 3
1
3 (x6 + y6 + z6 ) c ẑ
B22 = z6 a1 + x6 a2 + y6 a3 = 1
2 (z6 − y6 ) a x̂ + 1
√ (2x6 − y6 − z6 ) a ŷ + (6 f ) Pd III
2 3
1
3 (x6 + y6 + z6 ) c ẑ
B23 = y6 a1 + z6 a2 + x6 a3 = 1
2 (y6 − x6 ) a x̂ + 1
√ (2z6 − x6 − y6 ) a ŷ + (6 f ) Pd III
2 3
1
3 (x6 + y6 + z6 ) c ẑ
B24 = −x6 a1 − y6 a2 − z6 a3 = 1
2 (z6 − x6 ) a x̂ + 1
√ (z6 + x6 − 2y6 ) a ŷ − (6 f ) Pd III
2 3
1
3 (x6 + y6 + z6 ) c ẑ
B25 = −z6 a1 − x6 a2 − y6 a3 = 1
2 (y6 − z6 ) a x̂ + 1
√ (y6 + z6 − 2x6 ) a ŷ − (6 f ) Pd III
2 3
1
3 (x6 + y6 + z6 ) c ẑ
B26 = −y6 a1 − z6 a2 − x6 a3 = 1
2 (x6 − y6 ) a x̂ + 1
√ (x6 + y6 − 2z6 ) a ŷ − (6 f ) Pd III
2 3
1
3 (x6 + y6 + z6 ) c ẑ

References:
- T. Matković and K. Schubert, Kristallstruktur von PdAl.r, J. Less-Common Met. 55, 45–52 (1977),
doi:10.1016/0022-5088(77)90258-2.

Found in:
- P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, V. Kuprysyuk, and I. Savesyuk,
Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag GmbH, Heidelberg, 2010). Accessed through the
Springer Materials site.

Geometry files:
- CIF: pp. 714
- POSCAR: pp. 715

340
Ilmenite (FeTiO3) Structure: AB3C_hR10_148_c_f_c

Prototype : FeTiO3
AFLOW prototype label : AB3C_hR10_148_c_f_c
Strukturbericht designation : None
Pearson symbol : hR10
Space group number : 148
Space group symbol : R3̄
AFLOW prototype command : aflow --proto=AB3C_hR10_148_c_f_c [--hex]
--params=a, c/a, x1 , x2 , x3 , y3 , z3

• The oxygen atoms form a nearly close-packed system, hence the classifications of this structure. Hexagonal settings of
this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) Fe
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) Fe
B3 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2c) Ti

341
 B4 = −x2 a1 − x2 a2 − x2 a3 = −x2 c ẑ (2c) Ti
B5 = x3 a1 + y3 a2 + z3 a3 = 1
2 (x3 − z3 ) a x̂ + 1
√ (2y3 − z3 − x3 ) a ŷ + (6 f ) O
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B6 = z3 a1 + x3 a2 + y3 a3 = 1
2 (z3 − y3 ) a x̂ + 1
√ (2x3 − y3 − z3 ) a ŷ + (6 f ) O
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B7 = y3 a1 + z3 a2 + x3 a3 = 1
2 (y3 − x3 ) a x̂ + 1
√ (2z3 − x3 − y3 ) a ŷ + (6 f ) O
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B8 = −x3 a1 − y3 a2 − z3 a3 = 1
2 (z3 − x3 ) a x̂ + 1
√ (z3 + x3 − 2y3 ) a ŷ − (6 f ) O
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B9 = −z3 a1 − x3 a2 − y3 a3 = 1
2 (y3 − z3 ) a x̂ + 1
√ (y3 + z3 − 2x3 ) a ŷ − (6 f ) O
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B10 = −y3 a1 − z3 a2 − x3 a3 = 1
2 (x3 − y3 ) a x̂ + 1
√ (x3 + y3 − 2z3 ) a ŷ − (6 f ) O
2 3
1
3 (x3 + y3 + z3 ) c ẑ

References:
- B. A. Wechsler and C. T. Prewitt, Crystal Structure of Ilmenite (FeTiO3 ) at high temperature and high pressure, Am.
Mineral. 69, 176–185 (1984).

Geometry files:
- CIF: pp. 715
- POSCAR: pp. 715

342
Original Fe2P (C22) Structure: A2B_hP9_150_ef_bd

Prototype : Fe2 P
AFLOW prototype label : A2B_hP9_150_ef_bd
Strukturbericht designation : C22
Pearson symbol : hP9
Space group number : 150
Space group symbol : P321
AFLOW prototype command : aflow --proto=A2B_hP9_150_ef_bd
--params=a, c/a, z2 , x3 , x4

• This is the structure given in Strukturbericht Vol. II. As noted by Wyckoff, the structure, which was “generally accepted
for years, has recently been shown to be incorrect.” (Vol I., pp. 360) This corrected structure, as given in Pearson’s
Handbook, is given in the revised Fe2 P page. When z2 is set to zero this structure reverts to the revised Fe2 P structure.

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

343
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a3 = 1
2 c ẑ (1b) PI
B2 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (2d) P II
2 3
B3 = 2
3 a1 + 13 a2 − z2 a3 = 1 1
2 a x̂ − 2 3 a ŷ − z2 c ẑ
√ (2d) P II
√
B4 = x3 a1 = 1
x
2 3 a x̂ − 3
2 x3 a ŷ (3e) Fe I
√
B5 = x3 a2 = 2 x3 a x̂ + 2 x3 a ŷ
1 3
(3e) Fe I
B6 = −x3 a1 − x3 a2 = −x3 a x̂ (3e) Fe I
√
B7 = x4 a1 + 12 a3 = 1
2 x4 a x̂ − 2
3
x4 a ŷ + 21 c ẑ (3 f ) Fe II
√
B8 = x4 a2 + 12 a3 = 1
2 x4 a x̂ + 2
3
x4 a ŷ + 21 c ẑ (3 f ) Fe II
B9 = −x4 a1 − x4 a2 + 12 a3 = −x4 a x̂ + 21 c ẑ (3 f ) Fe II

References:
- S. B. Hendricks and P. R. Kosting, The Crystal Structure of Fe2 P, Fe2 N, Fe3 N and FeB, Zeitschrift für Kristallographie -
Crystalline Materials 74, 511–533 (1930), doi:10.1524/zkri.1930.74.1.511.
- R. W. G. Wyckoff, Crystal Structures Vol. 2, Inorganic Compounds RXn, RnMX2, RnMX3 (Wiley, 1964), 2nd edn.
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn.

Found in:
- C. Hermann, O. Lohrmann, and H. Philipp, Strukturbericht Band II, 1928-1932 (Akademsiche Verlagsgesellschaft M. B.
H., Leipzig, 1937), pp. 15.

Geometry files:
- CIF: pp. 715
- POSCAR: pp. 716

344
CrCl3 (D04) Crystal Structure: A3B_hP24_151_3c_2a

Prototype : CrCl3
AFLOW prototype label : A3B_hP24_151_3c_2a
Strukturbericht designation : D04
Pearson symbol : hP24
Space group number : 151
Space group symbol : P31 12
AFLOW prototype command : aflow --proto=A3B_hP24_151_3c_2a
--params=a, c/a, x1 , x2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
√
B1 = x1 a1 − x1 a2 + 31 a3 = − 3 x1 a ŷ + 31 c ẑ (3a) Cr I
√
B2 = x1 a1 + 2x1 a2 + 32 a3 = 3
2 x1 a x̂ + 2
3
x1 a ŷ + 23 c ẑ (3a) Cr I
√
B3 = −2x1 a1 − x1 a2 = − 23 x1 a x̂ + 23 x1 a ŷ (3a) Cr I
√
B4 = x2 a1 − x2 a2 + 31 a3 = − 3 x2 a ŷ + 31 c ẑ (3a) Cr II
√
B5 = x2 a1 + 2x2 a2 + 32 a3 = 3
2 x2 a x̂ + 2
3
x2 a ŷ + 23 c ẑ (3a) Cr II

345
 √
B6 = −2x2 a1 − x2 a2 = − 32 x2 a x̂ + 2
3
x2 a ŷ (3a) Cr II
B7 = x3 a1 + y3 a2 + z3 a3 = 1
2 (x3 + y3 ) a x̂ + (6c) Cl I
√
2
3
(y3 − x3 ) a ŷ + z3 c ẑ
  √
B8 = −y3 a1 + (x3 − y3 ) a2 + 1
3 + z3 a3 = 1
2 (x3 − 2y3 ) a x̂ + 23 x3 a ŷ +
 
(6c) Cl I
3 + z3 c ẑ
1
  √
B9 = (y3 − x3 ) a1 − x3 a2 + 2
3 + z3 a3 = 1
2 (y3 − 2x3 ) a x̂ − 23 y3 a ŷ +
 
(6c) Cl I
3 + z3 c ẑ
2
 
B10 = −y3 a1 − x3 a2 + 2
3 − z3 a3 = − 12 (x3 + y3 ) a x̂ + (6c) Cl I
√  
2
3
(y3 − x3 ) a ŷ + 32 − z3 c ẑ
  √
B11 = (y3 − x3 ) a1 + y3 a2 + 1
3 − z3 a3 = 1
2 (2y3 − x3 ) a x̂ + 23 x3 a ŷ + (6c) Cl I
1
3 − z3 c ẑ
√
B12 = x3 a1 + (x3 − y3 ) a2 − z3 a3 = 1
2 (2x3 − y3 ) a x̂ − 3
2 y3 a ŷ − z3 c ẑ (6c) Cl I
B13 = x4 a1 + y4 a2 + z4 a3 = 1
2 (x4 + y4 ) a x̂ + (6c) Cl II
√
2
3
(y4 − x4 ) a ŷ + z4 c ẑ
  √
B14 = −y4 a1 + (x4 − y4 ) a2 + 1
3 + z4 a3 = 1
2 (x4 − 2y4 ) a x̂ + 23 x4 a ŷ +
 
(6c) Cl II
3 + z4 c ẑ
1
  √
B15 = (y4 − x4 ) a1 − x4 a2 + 2
3 + z4 a3 = 1
2 (y4 − 2x4 ) a x̂ − 23 y4 a ŷ +
 
(6c) Cl II
3 + z4 c ẑ
2
 
B16 = −y4 a1 − x4 a2 + 2
3 − z4 a3 = − 12 (x4 + y4 ) a x̂ + (6c) Cl II
√  
2
3
(y4 − x4 ) a ŷ + 32 − z4 c ẑ
  √
B17 = (y4 − x4 ) a1 + y4 a2 + 1
3 − z4 a3 = 1
2 (2y4 − x4 ) a x̂ + 23 x4 a ŷ + (6c) Cl II
1
3 − z4 c ẑ
√
B18 = x4 a1 + (x4 − y4 ) a2 − z4 a3 = 1
2 (2x4 − y4 ) a x̂ − 3
2 y4 a ŷ − z4 c ẑ (6c) Cl II
B19 = x5 a1 + y5 a2 + z5 a3 = 1
2 (x5 + y5 ) a x̂ + (6c) Cl III
√
2
3
(y5 − x5 ) a ŷ + z5 c ẑ
  √
B20 = −y5 a1 + (x5 − y5 ) a2 + 1
3 + z5 a3 = 1
2 (x5 − 2y5 ) a x̂ + 23 x5 a ŷ +
 
(6c) Cl III
3 + z5 c ẑ
1
  √
B21 = (y5 − x5 ) a1 − x5 a2 + 2
3 + z5 a3 = 1
2 (y5 − 2x5 ) a x̂ − 23 y5 a ŷ +
 
(6c) Cl III
3 + z5 c ẑ
2
 
B22 = −y5 a1 − x5 a2 + 2
3 − z5 a3 = − 12 (x5 + y5 ) a x̂ + (6c) Cl III
√  
2
3
(y5 − x5 ) a ŷ + 32 − z5 c ẑ
  √
B23 = (y5 − x5 ) a1 + y5 a2 + 1
3 − z5 a3 = 1
2 (2y5 − x5 ) a x̂ + 23 x5 a ŷ + (6c) Cl III
1
3 − z5 c ẑ
√
B24 = x5 a1 + (x5 − y5 ) a2 − z5 a3 = 1
2 (2x5 − y5 ) a x̂ − 3
2 y5 a ŷ − z5 c ẑ (6c) Cl III

References:
- N. Wooster, The Structure of Chromium Trichloride CrCl3 , Zeitschrift für Kristallographie - Crystalline Materials 74,
363–374 (1930), doi:10.1524/zkri.1930.74.1.363.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

346
Geometry files:
- CIF: pp. 716
- POSCAR: pp. 716

347
α-Quartz (low Quartz) Structure: A2B_hP9_152_c_a

Prototype : SiO2
AFLOW prototype label : A2B_hP9_152_c_a
Strukturbericht designation : None
Pearson symbol : hP9
Space group number : 152
Space group symbol : P31 21
AFLOW prototype command : aflow --proto=A2B_hP9_152_c_a
--params=a, c/a, x1 , x2 , y2 , z2

• When x1 = 1/2, y2 = 2x2 , and z2 = 1/2, this tranforms into the high quartz (C8) structure. This structure is sometimes
given using the enantiomorphic space groups P32 21 (#154).

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

348
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
√
B1 = x1 a1 + 13 a3 = 1
2 x1 a x̂ − 2
3
x1 a ŷ + 31 c ẑ (3a) Si
√
B2 = x1 a2 + 23 a3 = 1
2 x1 a x̂ + 2
3
x1 a ŷ + 32 c ẑ (3a) Si
B3 = −x1 a1 − x1 a2 = −x1 a x̂ (3a) Si
B4 = x2 a1 + y2 a2 + z2 a3 = 1
2 (x2 + y2 ) a x̂ + (6c) O
√
2
3
(y2 − x2 ) a ŷ + z2 c ẑ
  √
B5 = −y2 a1 + (x2 − y2 ) a2 + 1
3 + z2 a3 = 1
2 (x2 − 2y2 ) a x̂ + 23 x2 a ŷ +
 
(6c) O
1
3 + z 2 c ẑ
  √
B6 = (y2 − x2 ) a1 − x2 a2 + 2
3 + z2 a3 = 1
2 (y2 − 2x2 ) a x̂ − 23 y2 a ŷ +
 
(6c) O
3 + z2 c ẑ
2

B7 = y2 a1 + x2 a2 − z2 a3 = 1
2 (x2 + y2 ) a x̂ + (6c) O
√
3
2 (x2 − y2 ) a ŷ − z2 c ẑ
  √
B8 = (x2 − y2 ) a1 − y2 a2 + 2
3 − z2 a3 = 1
2 (x2 − 2y2 ) a x̂ − 23 x2 a ŷ +
 
(6c) O
2
3 − z 2 c ẑ
  √
B9 = −x2 a1 + (y2 − x2 ) a2 + 1
3 − z2 a3 = 1
2 (y2 − 2x2 ) a x̂ + 23 y2 a ŷ +
 
(6c) O
1
3 − z2 c ẑ

References:
- R. M. Hazen, L. W. Finger, R. J. Hemley, and H. K. Mao, High-pressure crystal chemistry and amorphization of α-quartz,
Solid State Commun. 72, 507–511 (1989), doi:10.1016/0038-1098(89)90607-8.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 716
- POSCAR: pp. 717

349
γ-Se (A8) Structure: A_hP3_152_a

Prototype : γ-Se
AFLOW prototype label : A_hP3_152_a
Strukturbericht designation : A8
Pearson symbol : hP3
Space group number : 152
Space group symbol : P31 21
AFLOW prototype command : aflow --proto=A_hP3_152_a
--params=a, c/a, x1

Other compounds with this structure:

• Te, SeTe, Se3 Te

• (Donohue, 1982) refers to this as the α-Se structure, calling what we note as α-Se and β-Se as “monoclinic α” and
“monoclinic
√ β,” respectively. When x = 1/3 this reduces to the Ai (β-Po)√or A10 (α-Hg) structure. If, in addition,
c = 6a, then the structure becomes fcc (A1). On the other hand, if c = 3/2a, then the structure becomes simple
cubic (Ah ).

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

350
Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
√
B1 = x1 a1 + 13 a3 = 1
2 x1 a x̂ − 2
3
x1 a ŷ + 13 c ẑ (3a) Se
√
B2 = x1 a2 + 32 a3 = 1
2 x1 a x̂ + 2
3
x1 a ŷ + 23 c ẑ (3a) Se
B3 = −x1 a1 − x1 a2 = −x1 a x̂ (3a) Se

References:
- P. Cherin and P. Unger, The Crystal Structure of Trigonal Selenium, Inorg. Chem. 6, 1589–1591 (1967),
doi:10.1021/ic50054a037.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 370-372
(as α-Se).

Geometry files:
- CIF: pp. 717
- POSCAR: pp. 717

351
Cinnabar (B9) Structure: AB_hP6_154_a_b

Prototype : HgS
AFLOW prototype label : AB_hP6_154_a_b
Strukturbericht designation : B9
Pearson symbol : hP6
Space group number : 154
Space group symbol : P32 21
AFLOW prototype command : aflow --proto=AB_hP6_154_a_b
--params=a, c/a, x1 , x2

Other compounds with this structure:

• HgO

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
√
B1 = x1 a1 + 32 a3 = 1
2 x1 a x̂ − 2
3
x1 a ŷ + 32 c ẑ (3a) Hg

352
 √
B2 = x1 a2 + 13 a3 = 1
2 x1 a x̂ + 2
3
x1 a ŷ + 31 c ẑ (3a) Hg
B3 = −x1 a1 − x1 a2 = −x1 a x̂ (3a) Hg
√
B4 = x2 a1 + 16 a3 = 1
2 x2 a x̂ − 2
3
x2 a ŷ + 61 c ẑ (3b) S
√
B5 = x2 a2 + 65 a3 = 1
2 x2 a x̂ + 2
3
x2 a ŷ + 65 c ẑ (3b) S
B6 = −x2 a1 − x2 a2 + 21 a3 = −x2 a x̂ + 21 c ẑ (3b) S

References:
- P. Auvray and F. Genet, Affinement de la structure cristalline du cinabre α-HgS, Bull. Soc. fr. Minéral. Crystallogr. 96,
218–219 (1973).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 717
- POSCAR: pp. 718

353
AlF3 (D014) Structure: AB3_hR8_155_c_de

Prototype : AlF3
AFLOW prototype label : AB3_hR8_155_c_de
Strukturbericht designation : D014
Pearson symbol : hR8
Space group number : 155
Space group symbol : R32
AFLOW prototype command : aflow --proto=AB3_hR8_155_c_de [--hex]
--params=a, c/a, x1 , y2 , y3

Other compounds with this structure:

• FeF3

• Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

354
 B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) Al
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) Al
√
B3 = y2 a2 − y2 a3 = 1
2 y2 a x̂ + 3
2 y2 a ŷ (3d) FI
B4 = −y2 a1 + y2 a3 = −y2 a x̂ (3d) FI
√
B5 = y2 a1 − y2 a2 = 1
2 y2 a x̂ − 3
2 y2 a ŷ (3d) FI
B6 = 1
2 a1 + y3 a2 − y3 a3 = 1
4 (2 y3 + 1) a x̂ +1
√ (6 y3 − 1) a ŷ + 61 c ẑ (3e) F II
4 3
B7 = −y3 a1 + 12 a2 + y3 a3 = −y3 a x̂ + √ 1
a ŷ + 61 c ẑ (3e) F II
2 3
B8 = y3 a1 − y3 a2 + 12 a3 = 4 (2 y3 − 1) a x̂ − 4 3 (6 y3 + 1) a ŷ
1 1
√ + 61 c ẑ (3e) F II

References:
- J. A. A. Ketelaar, Die Kristallstruktur der Aluminiumhalogenide: I. Die Kristallstruktur von AlF3 , Zeitschrift für
Kristallographie - Crystalline Materials 85, 119–131 (1933), doi:10.1524/zkri.1933.85.1.119.
- R. Hoppe and D. Kissel, Zur kenntnis von AlF3 und InF3 [1], Journal of Fluorine Chemistry 24, 327–340 (1984),
doi:10.1016/S0022-1139(00)81321-4.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 718
- POSCAR: pp. 718

355
Hazelwoodite (Ni3S2, D5e) Structure: A3B2_hR5_155_e_c

Prototype : Ni3 S2
AFLOW prototype label : A3B2_hR5_155_e_c
Strukturbericht designation : D5e
Pearson symbol : hR5
Space group number : 155
Space group symbol : R32
AFLOW prototype command : aflow --proto=A3B2_hR5_155_e_c [--hex]
--params=a, c/a, x1 , y2

Other compounds with this structure:

• Ni3 Se2

• This can be considered as a prototype for a high concentration of ordered vacancies in the hcp structure. We get the
ideal hcp atomic positions when z1 = 1/3 and y2 = 1/6, leaving a vacancy at the origin. Hexagonal settings of this
structure can be obtained with the option --hex.

356
Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) S
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) S
B3 = 1
2 a1 + y2 a2 − y2 a3 = 1
4 (1 + 2 y2 ) a x̂ +
1
√ (6 y2 − 1) a ŷ + 16 c ẑ (3e) Ni
4 3
B4 = −y2 a1 + 21 a2 + y2 a3 = −y2 a x̂ + √ 1
a ŷ + 61 c ẑ (3e) Ni
2 3
B5 = y2 a1 − y2 a2 + 21 a3 = 4 (2 y2 − 1) a x̂ − 4 3 (1 + 6 y2 ) a ŷ
1 1
√ + 16 c ẑ (3e) Ni

References:
- J. B. Parise, Structure of Hazelwoodite (Ni3 S2 ), Acta Crystallogr. Sect. B Struct. Sci. B36, 1179–1180 (1980),
doi:10.1107/S0567740880005523.

Geometry files:
- CIF: pp. 718
- POSCAR: pp. 719

357
Millerite (NiS, B13) Structure: AB_hR6_160_b_b

Prototype : NiS
AFLOW prototype label : AB_hR6_160_b_b
Strukturbericht designation : B13
Pearson symbol : hR6
Space group number : 160
Space group symbol : R3m
AFLOW prototype command : aflow --proto=AB_hR6_160_b_b [--hex]
--params=a, c/a, x1 , z1 , x2 , z2

Other compounds with this structure:

• β-FeS

• Hexagonal settings of this structure can be obtained with the option --hex.

358
Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + z1 a3 = 1
2 (x1 − z1 ) a x̂+ 1
√ (x1 − z1 ) a ŷ+ 31 (2x1 + z1 ) c ẑ (3b) Ni
2 3
B2 = z1 a1 + x1 a2 + x1 a3 = 1
2
1
(z1 − x1 ) a x̂+ √ (x1 − z1 ) a ŷ+ 31 (2x1 + z1 ) c ẑ (3b) Ni
2 3
B3 = x1 a1 + z1 a2 + x1 a3 = √1 (z1 − x1 ) a ŷ + 1 (2x1 + z1 ) c ẑ
3 (3b) Ni
3
B4 = x2 a1 + x2 a2 + z2 a3 = 1
2 (x2 − z2 ) a x̂+ √ (x2 − z2 ) a ŷ+ 31 (2x2 +
1
z2 ) c ẑ (3b) S
2 3
B5 = z2 a1 + x2 a2 + x2 a3 = 1
2
1
(z2 − x2 ) a x̂+ √ (x2 − z2 ) a ŷ+ 31 (2x2 + z2 ) c ẑ (3b) S
2 3
B6 = x2 a1 + z2 a2 + x2 a3 = √1 (z2 − x2 ) a ŷ + 13 (2x2 + z2 ) c ẑ (3b) S
3

References:
- V. Rajamani and C. T. Prewitt, The Crystal Structure of Millerite, Can. Mineral. 12, 253–257 (1974).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 719
- POSCAR: pp. 719

359
Moissanite 9R Crystal Structure: AB_hR6_160_3a_3a

Prototype : CSi
AFLOW prototype label : AB_hR6_160_3a_3a
Strukturbericht designation : None
Pearson symbol : hR6
Space group number : 160
Space group symbol : R3m
AFLOW prototype command : aflow --proto=AB_hR6_160_3a_3a [--hex]
--params=a, c/a, x1 , x2 , x3 , x4 , x5 , x6

• We will loosely use the name moissanite to describe any tetrahedrally bonded silicon carbide compound that does not
have another name. The labels 4H, 6H, 9R, etc., refer to the repeat stacking distance in the hexagonal unit cell, while
H and R refer to the primitive hexagonal and rhombohedral lattices, respectively. The label C refers to a cubic unit cell,
which is a special case of R. Note that 2, 3, 6, 9, etc., refers to the number of C-Si dimers that are stacked. Moissanite
9R is a hypothetical alternate stacking (ABCBCACAB) for tetrahedral structures. Compare this to wurtzite (ABABAB,
2H), zincblende (ABCABC, 3C), moissanite 4H (ABAC) and moissanite 6H (ABCACB). Hexagonal settings of this
structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (1a) CI
B2 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (1a) C II
B3 = x3 a1 + x3 a2 + x3 a3 = x3 c ẑ (1a) C III
B4 = x4 a1 + x4 a2 + x4 a3 = x4 c ẑ (1a) Si I
B5 = x5 a1 + x5 a2 + x5 a3 = x5 c ẑ (1a) Si II
B6 = x6 a1 + x6 a2 + x6 a3 = x6 c ẑ (1a) Si III
360
References:
- M. J. Mehl, Hypothetical SiO2 Structure with 9R stacking.

Geometry files:
- CIF: pp. 719
- POSCAR: pp. 719

361
Ferroelectric LiNbO3 Structure: ABC3_hR10_161_a_a_b

Prototype : LiNbO3
AFLOW prototype label : ABC3_hR10_161_a_a_b
Strukturbericht designation : None
Pearson symbol : hR10
Space group number : 161
Space group symbol : R3c
AFLOW prototype command : aflow --proto=ABC3_hR10_161_a_a_b [--hex]
--params=a, c/a, x1 , x2 , x3 , y3 , z3

• This is the ferroelectric phase of LiNbO3 , which exists below 1430K. There is also a high-temperature paraelectric
phase. This reduces to a double unit cell version of the cubic perovskite structure in the special case:
√
– c/a = 6: This sets the angle between the rhombohedral primitive vectors to 60o . Experimentally the value is
about 56o .
– z1 = 1/4
– z2 = 0
– x3 = 1/2
– y3 = 0
– z3 = 0

Hexagonal settings of this structure can be obtained with the option --hex.

362
Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2a) Li
     
B2 = 1
2 + x1 a1 + 12 + x1 a2 + = 1
2 + x1 c ẑ (2a) Li
 
1
2 + x 1 a3
B3 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2a) Nb
     
B4 = 1
2 + x2 a1 + 12 + x2 a2 + = 1
2 + x2 c ẑ (2a) Nb
 
1
2 + x 2 a3
B5 = x3 a1 + y3 a2 + z3 a3 = 1
2 (x3 − z3 ) a x̂ − (6b) O
1
√ (x3 − 2y3 + z3 ) a ŷ +
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B6 = z3 a1 + x3 a2 + y3 a3 = 1
2 (z3 − y3 ) a x̂ − (6b) O
1
√ (z3 − 2x3 + y3 ) a ŷ +
2 3
1
3 (x3 + y3 + z3 ) c ẑ
B7 = y3 a1 + z3 a2 + x3 a3 = 1
2 (y3 − x3 ) a x̂ − (6b) O
1
√ (y3 − 2z3 + x3 ) a ŷ +
2 3
1
3 (x3 + y3 + z3 ) c ẑ
   
B8 = 1
2 + y3 a1 + + x3 a2 +
1
2 = 1
2(y3 − z3 ) a x̂ − (6b) O
1
(z3 − 2x3 + y3 ) a ŷ +

2 + z3 a3
1 √
2 3
6 (3 + 2x3 + 2y3 + 2z3 ) c ẑ
1
   
B9 = 1
2 + x3 a1 + 12 + z3 a2 + = 1
2 (x3 − y3 ) a x̂ − (6b) O
1
(y3 − 2z3 + x3 ) a ŷ +
 
1
2 + y 3 a3 √
2 3
6 (3 + 2x3 + 2y3 + 2z3 ) c ẑ
1
   
B10 = 1
2 + z3 a1 + 21 + y3 a2 + = 1
2 (z3 − x3 ) a x̂ − (6b) O
1
(x3 − 2y3 + z3 ) a ŷ +
 
1
2 + x 3 a3 √
2 3
6 (3 + 2x3 + 2y3 + 2z3 ) c ẑ
1

References:
- H. Boysen and F. Altorfer, A neutron powder investigation of the high-temperature structure and phase transition in
LiNbO3 , Acta Crystallogr. Sect. B Struct. Sci. 50, 405–414 (1994), doi:10.1107/S0108768193012820.

Geometry files:
- CIF: pp. 720
- POSCAR: pp. 720

363
β-V2N Structure: AB2_hP9_162_ad_k

Prototype : β-V2 N
AFLOW prototype label : AB2_hP9_162_ad_k
Strukturbericht designation : None
Pearson symbol : hP9
Space group number : 162
Space group symbol : P3̄1m
AFLOW prototype command : aflow --proto=AB2_hP9_162_ad_k
--params=a, c/a, x3 , z3

• Note that our reference (Christensen, 1979) states that -Fe2 N is the prototype for this structure. We will instead follow
(Villars, 1991), which uses β-V2 N as the prototype.

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

364
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) NI
B2 = 1
3 a1 + 23 a2 + 12 a3 = 1
2 a x̂ + 1
√ a ŷ + 12 c ẑ (2d) N II
2 3
B3 = 2
3 a1 + 13 a2 + 12 a3 = 1
2 a x̂ − 1
√ a ŷ + 12 c ẑ (2d) N II
2√ 3
B4 = x3 a1 + z3 a3 = 1
2 x3 a x̂ − 2 x3 a ŷ + z3 c ẑ
3
(6k) V
√
B5 = x3 a2 + z3 a3 = 1
2 x3 a x̂ + 2 x3 a ŷ + z3 c ẑ
3
(6k) V
B6 = −x3 a1 − x3 a2 + z3 a3 = −x3 a x̂ + z3 c ẑ (6k) V
√
B7 = −x3 a2 − z3 a3 = − 21 x3 a x̂ − 2
3
x3 a ŷ − z3 c ẑ (6k) V
√
B8 = −x3 a1 − z3 a3 = − 21 x3 a x̂ + 2
3
x3 a ŷ − z3 c ẑ (6k) V
B9 = x3 a1 + x3 a2 − z3 a3 = x3 a x̂ − z3 c ẑ (6k) V

References:
- A. Nørlund Christensen and B. Lebech, The structure of β-Vanadium Nitride, Acta Crystallogr. Sect. B Struct. Sci. 35,
2677–2678 (1979), doi:10.1107/S0567740879010141.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4503.

Geometry files:
- CIF: pp. 720
- POSCAR: pp. 720

365
KAg(CN)2 (F510) Structure: AB2CD2_hP36_163_h_i_bf_i

Prototype : KAg(CN)2
AFLOW prototype label : AB2CD2_hP36_163_h_i_bf_i
Strukturbericht designation : F510
Pearson symbol : hP36
Space group number : 163
Space group symbol : P3̄1c
AFLOW prototype command : aflow --proto=AB2CD2_hP36_163_h_i_bf_i
--params=a, c/a, z2 , x3 , x4 , y4 , z4 , x5 , y5 , z5

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2b) KI
B2 = 1
2 a3 = 1
2 c ẑ (2b) KI

366
B3 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4 f ) K II
2 3
   
B4 = 1
3 a1 + 2
3 a 2 + 1
2 − z2 a3 = 1
2 a x̂ + 1
√ a ŷ + 21 − z2 c ẑ (4 f ) K II
2 3
B5 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4 f ) K II
2 3
   
B6 = 3 a1 + 3 a2 + 2 + z2 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (4 f ) K II
2 3
√
B7 = x3 a1 − x3 a2 + 14 a3 = − 3 x3 a ŷ + 41 c ẑ (6h) Ag
√
B8 = x3 a1 + 2x3 a2 + 41 a3 = 3
2 x3 ax̂ + 2 x3 a ŷ + 4 c ẑ
3 1
(6h) Ag
√
B9 = −2x3 a1 − x3 a2 + 14 a3 = − 32 x3 ax̂ + 2 x3 a ŷ + 4 c ẑ
3 1
(6h) Ag
√
B10 = −x3 a1 + x3 a2 + 34 a3 = 3 x3 a ŷ + 43 c ẑ (6h) Ag
√
B11 = −x3 a1 − 2x3 a2 + 34 a3 = − 32 x3 ax̂ − 23 x3 a ŷ + 43 c ẑ (6h) Ag
√
B12 = 2x3 a1 + x3 a2 + 34 a3 = 3
2 x 3 ax̂ − 2 x3 a ŷ + 4 c ẑ
3 3
(6h) Ag
B13 = x4 a1 + y4 a2 + z4 a3 = 1
2 (x4 + y4 ) a x̂ + (12i) C
√
2
3
(y4 − x4 ) a ŷ + z4 c ẑ
√
B14 = −y4 a1 + (x4 − y4 ) a2 + z4 a3 = 1
2 (x4 − 2y4 ) a x̂ + 2 x4 a ŷ + z4 c ẑ
3
(12i) C
√
B15 = (y4 − x4 ) a1 − x4 a2 + z4 a3 = 1
2 (y4 − 2x4 ) a x̂ − 2 y4 a ŷ + z4 c ẑ
3
(12i) C
 
B16 = −y4 a1 − x4 a2 + 12 − z4 a3 = − 12 (x4 + y4 ) a x̂ + (12i) C
√  
2
3
(y4 − x4 ) a ŷ + 21 − z4 c ẑ
  √
B17 = (y4 − x4 ) a1 + y4 a2 + 1
2 − z4 a3 = 1
2 (2y4 − x4 ) a x̂ + 23 x4 a ŷ + (12i) C
1
2 − z4 c ẑ
  √
B18 = x4 a1 + (x4 − y4 ) a2 + 1
2 − z4 a3 = 1
2 (2x4 − y4 ) a x̂ − 23 y4 a ŷ +
 
(12i) C
1
2 − z4 c ẑ
B19 = −x4 a1 − y4 a2 − z4 a3 = − 21 (x4 + y4 ) a x̂ + (12i) C
√
3
2 (x4 − y4 ) a ŷ − z4 c ẑ
√
B20 = y4 a1 + (y4 − x4 ) a2 − z4 a3 = 1
2 (2y4 − x4 ) a x̂ − 3
2 x4 a ŷ − z4 c ẑ (12i) C
√
B21 = (x4 − y4 ) a1 + x4 a2 − z4 a3 = 1
2 (2x4 − y4 ) a x̂ + 3
2 y4 a ŷ − z4 c ẑ (12i) C
 
B22 = y4 a1 + x4 a2 + 12 + z4 a3 = (x4 + y4 ) a x̂ +
1
2 (12i) C
√  
2 (x4 − y4 ) a ŷ + 2 + z4 c ẑ
3 1
  √
B23 = (x4 − y4 ) a1 − y4 a2 + 1
2 + z4 a3 = 1
2 (x 4 − 2y
4
) a x̂  2 x4 a ŷ +
− 3
(12i) C
2 + z4 c ẑ
1
  √
B24 = −x4 a1 + (y4 − x4 ) a2 + 1
2 + z4 a3 = 1
2 (y 4 − 2x
 4 ) a x̂  2 y4 a ŷ +
+ 3
(12i) C
2 + z4 c ẑ
1

B25 = x5 a1 + y5 a2 + z5 a3 = 1
(x5 + y5 ) a x̂ + (12i) N
√ 2
3
2 (y5 − x5 ) a ŷ + z5 c ẑ
√
B26 = −y5 a1 + (x5 − y5 ) a2 + z5 a3 = 1
2 (x5 − 2y5 ) a x̂ + 2 x5 a ŷ + z5 c ẑ
3
(12i) N
√
B27 = (y5 − x5 ) a1 − x5 a2 + z5 a3 = 1
2 (y5 − 2x5 ) a x̂ − 23 y5 a ŷ + z5 c ẑ (12i) N
 
B28 = −y5 a1 − x5 a2 + 12 − z5 a3 = − 12 (x5 + y5 ) a x̂ + (12i) N
√  
2
3
(y5 − x5 ) a ŷ + 21 − z5 c ẑ
  √
B29 = (y5 − x5 ) a1 + y5 a2 + 1
2 − z5 a3 = 1
2 (2y5 − x5 ) a x̂ + 23 x5 a ŷ + (12i) N
1
2 − z5 c ẑ

367
   √
B30 = x5 a1 + (x5 − y5 ) a2 + 1
2 − z5 a3 = 1
2 (2x5 − y5 ) a x̂ − 23 y5 a ŷ +
 
(12i) N
1
2 − z 5 c ẑ
B31 = −x5 a1 − y5 a2 − z5 a3 = − 12 (x5 + y5 ) a x̂ + (12i) N
√
3
2 (x5 − y5 ) a ŷ − z5 c ẑ
√
B32 = y5 a1 + (y5 − x5 ) a2 − z5 a3 = 1
2 (2y5 − x5 ) a x̂ − 3
2 x5 a ŷ − z5 c ẑ (12i) N
√
B33 = (x5 − y5 ) a1 + x5 a2 − z5 a3 = 1
2 (2x5 − y5 ) a x̂ + 3
2 y5 a ŷ − z5 c ẑ (12i) N
 
B34 = y5 a1 + x5 a2 + 12 + z5 a3 = (x5 + y5 ) a x̂ +
1
2 (12i) N
√  
2 (x5 − y5 ) a ŷ + 2 + z5 c ẑ
3 1
  √
B35 = (x5 − y5 ) a1 − y5 a2 + 1
2 + z5 a3 = 1
2 (x5 − 2y  5 ) a x̂ − 23 x5 a ŷ +

(12i) N
2 + z5 c ẑ
1
  √
B36 = −x5 a1 + (y5 − x5 ) a2 + 1
2 + z5 a3 = 1
2 (y 5 − 2x
 5 ) a x̂ +
 2 y5 a ŷ +
3
(12i) N
2 + z5 c ẑ
1

References:
- J. L. Hoard, The Crystal Structure of Potassium Silver Cyanide, Zeitschrift für Kristallographie - Crystalline Materials 84,
231–255 (1933), doi:10.1524/zkri.1933.84.1.231.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 721
- POSCAR: pp. 721

368
Al3Ni2 (D513) Structure: A3B2_hP5_164_ad_d

Prototype : Al3 Ni2

AFLOW prototype label : A3B2_hP5_164_ad_d
Strukturbericht designation : D513
Pearson symbol : hP5
Space group number : 164
Space group symbol : P3̄m1
AFLOW prototype command : aflow --proto=A3B2_hP5_164_ad_d
--params=a, c/a, z2 , z3

Other compounds with this structure:

• Al3 Cu2 , Al3 Pd2 , Al3 Pt2 , Al3 In2 , Al3 Tc2 , In3 Al2 , In3 Pd2 , In3 Pt2 , Ga3 Pt2

• Either the 3 Al atoms or Al (1a) and the Ni atoms form a trigonal omega structure. Using the choices of internal
parameters for Al3 Ni2 , this can be viewed as a five-layer close-packed unit cell with stacking ABCBCA.

Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

369
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Al I
B2 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (2d) Al II
2 3
B3 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (2d) Al II
2 3
B4 = 1
3 a1 + 23 a2 + z3 a3 = 1
2 a x̂ + 1
√ a ŷ + z3 c ẑ (2d) Ni
2 3
B5 = 2
3 a1 + 13 a2 − z3 a3 = 1
2 a x̂ − 1
√ a ŷ − z3 c ẑ (2d) Ni
2 3

References:
- A. J. Bradley and A. Taylor, The crystal structures of Ni2 Al3 and NiAl3 , Phil. Mag. 23, 1049–1067 (1937),
doi:10.1080/14786443708561875.

Found in:
- P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, N. Melnichenko-Koblyuk, O. Pavlyuk,
I. Savesyuk, S. Stoiko, and L. Sysa, Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag GmbH, Heidelberg,
2008). Accessed through the Springer Materials site.

Geometry files:
- CIF: pp. 721
- POSCAR: pp. 721

370
ω (C6) Phase: AB2_hP3_164_a_d

Prototype : CdI2
AFLOW prototype label : AB2_hP3_164_a_d
Strukturbericht designation : C6
Pearson symbol : hP3
Space group number : 164
Space group symbol : P3̄m1
AFLOW prototype command : aflow --proto=AB2_hP3_164_a_d
--params=a, c/a, z2

Other compounds with this structure:

• Ti, Zr, Hf, ZrNb, TiNb, TiV

• The ω phase can be either hexagonal or trigonal (shown here). The trigonal ω phase transforms into several high-
symmetry structures under certain conditions:

c/a z Lattice
Arbitrary 0 Ideal Omega (C32)
q
3 1
Body-Centered Cubic (A2)
q8 6
3 1
2 6 Simple Cubic(Ah )
√ 1
6 6 Face-Centered Cubic (A1)
1
Arbitrary 2 Simple Hexagonal Structure (A f )
For more details about the omega phase and materials which form in the omega phase, see (Sikka, 1982) . As noted
there, most omega phase intermetallic alloys are disordered. Although the “ω” label comes from ω-CrTi, (Ewald, 1931)
lists the prototype for Strukturbericht designation C6 as CdI2.

371
Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cd
B2 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (2d) I
2 3
B3 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (2d) I
2 3

References:
- R. M. Bozorth, The Crystal Structure of Cadmium Iodide, J. Am. Chem. Soc. 44, 2232–2236 (1922),
doi:10.1021/ja01431a019.
- S. K. Sikka, Y. K. Vohra, and R. Chidambaram, Omega phase in materials, Prog. Mater. Sci. 27, 245–310 (1982),
doi:10.1016/0079-6425(82)90002-0.

Found in:
- P. P. Ewald and C. Hermann, Strukturbericht Band I, 1913-1928 (Akademsiche Verlagsgesellschaft M. B. H., Leipzig,
1931), pp. 161-163.

Geometry files:
- CIF: pp. 722
- POSCAR: pp. 722

372
H3Ho Structure: A3B_hP24_165_adg_f

Prototype : H3 Ho
AFLOW prototype label : A3B_hP24_165_adg_f
Strukturbericht designation : None
Pearson symbol : hP24
Space group number : 165
Space group symbol : P3̄c1
AFLOW prototype command : aflow --proto=A3B_hP24_165_adg_f
--params=a, c/a, z2 , x3 , x4 , y4 , z4

Other compounds with this structure:

• H3 Dy, H3 Er, H3 Gd, H3 Lu, H3 Sm, H3 Tb, H3 Tm, H3 Y, AuCu3 , AuMg3 , Cu3 P

• As with all compounds involving hydrogen, structural determinations were made with deuterium.

373
Trigonal Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a3 = 1
4 c ẑ (2a) HI
B2 = 3
4 a3 = 3
4 c ẑ (2a) HI
B3 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4d) H II
2 3
   
B4 = 3 a1 + 3 a2 + 2 − z2 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 − z2 c ẑ (4d) H II
2 3
B5 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4d) H II
2 3
   
B6 = 1
3 a1 + 2
3 a 2 + 1
2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + 21 + z2 c ẑ (4d) H II
2 3 √
B7 = x3 a1 + 14 a3 = 1
2 x3 a x̂ − 2
3
x3 a ŷ + 14 c ẑ (6 f ) Ho
√
B8 = x3 a2 + 41 a3 = 1
2 x3 a x̂ + 2
3
x3 a ŷ + 14 c ẑ (6 f ) Ho
B9 = −x3 a1 − x3 a2 + 41 a3 = −x3 a x̂ + 41 c ẑ (6 f ) Ho
√
B10 = −x3 a1 + 43 a3 = − 21 x3 a x̂ + 2
3
x3 a ŷ + 43 c ẑ (6 f ) Ho
√
B11 = −x3 a2 + 34 a3 = − 21 x3 a x̂ − 2
3
x3 a ŷ + 43 c ẑ (6 f ) Ho
B12 = x3 a1 + x3 a2 + 34 a3 = x3 a x̂ + 43 c ẑ (6 f ) Ho
B13 = x4 a1 + y4 a2 + z4 a3 = 1
2 (x4 + y4 ) a x̂ + (12g) H III
√
2
3
(y4 − x4 ) a ŷ + z4 c ẑ
√
B14 = −y4 a1 + (x4 − y4 ) a2 + z4 a3 = 1
2 (x4 − 2y4 ) a x̂ + 2 x4 a ŷ + z4 c ẑ
3
(12g) H III
√
B15 = (y4 − x4 ) a1 − x4 a2 + z4 a3 = 1
2 (y4 − 2x4 ) a x̂ − 2 y4 a ŷ + z4 c ẑ
3
(12g) H III
 
B16 = y4 a1 + x4 a2 + 12 − z4 a3 = (x4 + y4 ) a x̂ +
1
2 (12g) H III
√  
2
3
(x 4 − y4 ) a ŷ + 1
2 − z4 c ẑ
  √
B17 = (x4 − y4 ) a1 − y4 a2 + 1
2 − z4 a3 = 1
2 (x4 − 2y4 ) a x̂ − 23 x4 a ŷ +
 
(12g) H III
1
2 − z4 c ẑ
  √
B18 = −x4 a1 + (y4 − x4 ) a2 + 1
2 − z4 a3 = 1
2 (y4 − 2x4 ) a x̂ + 23 y4 a ŷ +
 
(12g) H III
1
2 − z4 c ẑ
B19 = −x4 a1 − y4 a2 − z4 a3 = − 21 (x4 + y4 ) a x̂ + (12g) H III
√
3
2 (x4 − y4 ) a ŷ − z4 c ẑ
√
B20 = y4 a1 + (y4 − x4 ) a2 − z4 a3 = 1
2 (2y4 − x4 ) a x̂ − 3
2 x4 a ŷ − z4 c ẑ (12g) H III
√
B21 = (x4 − y4 ) a1 + x4 a2 − z4 a3 = 1
2 (2x4 − y4 ) a x̂ + 3
2 y4 a ŷ − z4 c ẑ (12g) H III
 
B22 = −y4 a1 − x4 a2 + 12 + z4 a3 = − 21 (x4 + y4 ) a x̂ + (12g) H III
√  
2
3
(y4 − x4 ) a ŷ + 1
2 + z4 c ẑ

374
   √
B23 = (y4 − x4 ) a1 + y4 a2 + 1
2 + z4 a3 = 1
2 (2y4 − x4 ) a x̂ + 23 x4 a ŷ +
 
(12g) H III
1
2 + z 4 c ẑ
  √
B24 = x4 a1 + (x4 − y4 ) a2 + 1
2 + z4 a3 = 1
2 (2x4 − y4 ) a x̂ − 23 y4 a ŷ +
 
(12g) H III
2 + z4 c ẑ
1

References:
- M. Mansmann and W. E. Wallace, The Structure of HoD3 , Le Journal de Physique 25, 454–459 (1964),
doi:10.1051/jphys:01964002505045400.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 3829.

Geometry files:
- CIF: pp. 722
- POSCAR: pp. 722

375
CuPt (L11) Structure: AB_hR2_166_a_b

Prototype : CuPt
AFLOW prototype label : AB_hR2_166_a_b
Strukturbericht designation : L11
Pearson symbol : hR2
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=AB_hR2_166_a_b [--hex]
--params=a, c/a

• For notes on this structure, see the original reference, (Johansson, 1927), and the discussion in (Villars, 2007). We use
the structure deduced by Villars et. al. As noted by (Barrett, 1980), even slight additions of Pt above stoichiometry will
cause a change in the crystal structure. Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cu
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 c ẑ (1b) Pt

References:
- C. H. Johansson and J. O. Linde, Gitterstruktur und elektrisches Leitvermögen der Mischkristallreihen Au-Cu, Pd-Cu und
Pt-Cu, Annalen der Physik 387, 449–478 (1927), doi:10.1002/andp.19273870402.

376
Found in:
- P. P. Ewald and C. Hermann, Strukturbericht Band I, 1913-1928 (Akademsiche Verlagsgesellschaft M. B. H., Leipzig,
1931), pp. 485.
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 311-312.
- C. S. Barrett and T. B. Massalski, Structure of Metals: Crystallographic Methods, Principles, and Data (Pergamon Press,
Oxford, 1980), 3rd revised edn, pp. 275.
- P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, N. Melnichenko-Koblyuk, O. Pavlyuk,
I. Savesyuk, S. Stoiko, and L. Sysa, Landolt-Börnstein - Group III Condensed Matter 43A5 (Structure Types. Part 5: Space
Groups (173) P63 - (166) R-3m) (Springer-Verlag, 2007). Accessed through the Springer Materials site.

Geometry files:
- CIF: pp. 723
- POSCAR: pp. 723

377
α-As (A7) Structure: A_hR2_166_c

Prototype : α-As
AFLOW prototype label : A_hR2_166_c
Strukturbericht designation : A7
Pearson symbol : hR2
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR2_166_c [--hex]
--params=a, c/a, x1

Other elements with this structure:

• Sb, Bi

√
• When c/a = 6 and z1 = 1/8 this becomes the diamond (A4) structure. Note that α-As (pp. 378), rhombohedral
graphite (pp. 392), and β-O (pp. 398) have the same AFLOW prototype label. They are generated by the same symmetry
operations with different sets of parameters (--params) specified in their corresponding CIF files. Hexagonal settings
of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:

378
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) As
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) As

References:
- D. Schiferl and C. S. Barrett, The crystal structure of arsenic at 4.2, 78 and 299◦ K, J. Appl. Crystallogr. 2, 30–36 (1969),
doi:10.1107/S0021889869006443.
- R. J. Meier and R. B. Helmholdt, Neutron-diffraction study of α- and β-oxygen, Phys. Rev. B 29, 1387–1393 (1984),
doi:10.1103/PhysRevB.29.1387.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 723
- POSCAR: pp. 724

379
β-Po (Ai) Structure: A_hR1_166_a

Prototype : β-Po
AFLOW prototype label : A_hR1_166_a
Strukturbericht designation : Ai
Pearson symbol : hR1
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR1_166_a [--hex]
--params=a, c/a

• This rhombohedral structure becomes cubic at various values of c/a (or α) to wit,

c/a α Cubic Lattice

√
6 60o Face-Centered Cubic
q
3
90o Simple Cubic
q2
3
8 109.47o Body-Centered Cubic

Note that β-Po (pp. 380) and α-Hg (pp. 388) have the same AFLOW prototype label. They are generated by the
same symmetry operations with different sets of parameters (--params) specified in their corresponding CIF files.
Experimentally, β-Po (Ai ) has c/a near 1, or α > 90o , while α-Hg (A10) has c/a near 2, or α < 90o . Originally, Po
was assigned Strukturbericht designation: A19, which is now considered to be incorrect. (Donohue, 1982, pp. 390)
Hexagonal settings of this structure can be obtained with the option --hex.

380
Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Po

References:
- W. H. Beamer and C. R. Maxwell, Physical Properties of Polonium. II. X-Ray Studies and Crystal Structure, J. Chem.
Phys. 17, 1293–1298 (1949), doi:10.1063/1.1747155.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 392.

Geometry files:
- CIF: pp. 724
- POSCAR: pp. 724

381
Fe7W6 (D85) µ-phase: A7B6_hR13_166_ah_3c

Prototype : Fe7 W6
AFLOW prototype label : A7B6_hR13_166_ah_3c
Strukturbericht designation : D85
Pearson symbol : hR13
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A7B6_hR13_166_ah_3c [--hex]
--params=a, c/a, x2 , x3 , x4 , x5 , z5

Other compounds with this structure:

• Co7 Mo6 , Co6 Mo7 , Co7 W6 , Co6 Re6 Si, Fe6 Ta7 , Fe7 Nb6 , Fe7 Mo6 , Fe7 Ta6 , Ta6 Zn7 , Mn6 Si7 , etc.

• For more information on the µ-phase, see (Pearson, 1972) pp. 664. There it is referred to as a tetrahedrally close-
packed Frank-Kasper structure. We have been unable to obtain a copy of the original reference for this structure,
(Arnfeldt, 1935), so we use the structure from (Villars, 1991) pp. 3415, which itself is taken from a secondary reference.
Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Fe I
B2 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2c) WI
B3 = −x2 a1 − x2 a2 − x2 a3 = −x2 c ẑ (2c) WI

382
 B4 = x3 a1 + x3 a2 + x3 a3 = x3 c ẑ (2c) W II
B5 = −x3 a1 − x3 a2 − x3 a3 = −x3 c ẑ (2c) W II
B6 = x4 a1 + x4 a2 + x4 a3 = x4 c ẑ (2c) W III
B7 = −x4 a1 − x4 a2 − x4 a3 = −x4 c ẑ (2c) W III
B8 = x5 a1 + x5 a2 + z5 a3 = 1
2 (x5 − z5 ) a x̂ + 1
√ (x5 − z5 ) a ŷ + (6h) Fe II
2 3
1
3 (2x5 + z5 ) c ẑ
B9 = z5 a1 + x5 a2 + x5 a3 = 1
2 (z5 − x5 ) a x̂ + 1
√ (x5 − z5 ) a ŷ + (6h) Fe II
2 3
1
3 (2x5 + z5 ) c ẑ
B10 = x5 a1 + z5 a2 + x5 a3 = √1 (z5 − x5 ) a ŷ + 1
3 (2x5 + z5 ) c ẑ (6h) Fe II
3
B11 = −x5 a1 − x5 a2 − z5 a3 = 1
2 (z5 − x5 ) a x̂ + 1
√ (z5 − x5 ) a ŷ − (6h) Fe II
2 3
1
3 (2x5 + z5 ) c ẑ
B12 = −z5 a1 − x5 a2 − x5 a3 = 1
2 (x5 − z5 ) a x̂ + 1
√ (z5 − x5 ) a ŷ − (6h) Fe II
2 3
1
3 (2x5 + z5 ) c ẑ
B13 = −x5 a1 − z5 a2 − x5 a3 = √1 (x5 − z5 ) a ŷ − 1
3 (2x5 + z5 ) c ẑ (6h) Fe II
3

References:
- H. Arnfelt, Crystal Structure of Fe7 W6 , Jernkontorets Annaler 119, 185–187 (1935).
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 3415.

Geometry files:
- CIF: pp. 724
- POSCAR: pp. 725

383
α-Sm (C19) Structure: A_hR3_166_ac

Prototype : α-Sm
AFLOW prototype label : A_hR3_166_ac
Strukturbericht designation : C19
Pearson symbol : hR3
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR3_166_ac [--hex]
--params=a, c/a, x2

Other elements with this structure:

• Li (Overhauser, 1984).

• Note that this is a close-packed system, with stacking ABCBCACAB, in contrast to the ABAB stacking of the hexagonal
close-packed structure and the ABCABC stacking of the face-centered cubic structure. Hexagonal settings of this
structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Sm I
B2 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2c) Sm II
B3 = −x2 a1 − x2 a2 − x2 a3 = −x2 c ẑ (2c) Sm II

References:

384
- A. W. Overhauser, Crystal Structure of Lithium at 4.2 K, Phys. Rev. Lett. 53, 64–65 (1984),
doi:10.1103/PhysRevLett.53.64.
- A. H. Daane, R. E. Rundle, H. G. Smith, and F. H. Spedding, The crystal structure of samarium, Acta Cryst. 7, 532–535
(1954), doi:10.1107/S0365110X54001818.

Geometry files:
- CIF: pp. 725
- POSCAR: pp. 725

385
Bi2Te3 Structure (C33): A2B3_hR5_166_c_ac

Prototype : Bi2 Te3

AFLOW prototype label : A2B3_hR5_166_c_ac
Strukturbericht designation : C33
Pearson symbol : hR5
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A2B3_hR5_166_c_ac [--hex]
--params=a, c/a, x2 , x3

Other compounds with this structure:

• Be2 Te2 S, Sb2 Te3 , Bi2 Te2 Se, Bi2 Te3 , Bi2 Se3

• Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Te I
B2 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2c) Bi
B3 = −x2 a1 − x2 a2 − x2 a3 = −x2 c ẑ (2c) Bi
B4 = x3 a1 + x3 a2 + x3 a3 = x3 c ẑ (2c) Te II
B5 = −x3 a1 − x3 a2 − x3 a3 = −x3 c ẑ (2c) Te II

386
References:
- P. W. Lange, Ein Vergleich zwischen Bi2 Te3 und Bi2 Te2 S, Naturwissenschaften 27, 133–134 (1939),
doi:10.1007/BF01490284.

Geometry files:
- CIF: pp. 725
- POSCAR: pp. 726

387
α-Hg (A10) Structure: A_hR1_166_a

Prototype : α-Hg
AFLOW prototype label : A_hR1_166_a
Strukturbericht designation : A10
Pearson symbol : hR1
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR1_166_a [--hex]
--params=a, c/a

• This rhombohedral structure becomes cubic at various values of c/a (or α) to wit,

c/a α Cubic Lattice

√
6 60o Face-Centered Cubic
q
3
90o Simple Cubic
q2
3
8 109.47o Body-Centered Cubic

Note that β-Po (pp. 380) and α-Hg (pp. 388) have the same AFLOW prototype label. They are generated by the
same symmetry operations with different sets of parameters (--params) specified in their corresponding CIF files.
Experimentally, β-Po (Ai ) has c/a near 1, or α > 90o , while α-Hg (A10) has c/a near 2, or α < 90o . Hexagonal settings
of this structure can be obtained with the option --hex.

388
Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Hg

References:
- C. S. Barrett, The structure of mercury at low temperatures, Acta Cryst. 10, 58–60 (1957),
doi:10.1107/S0365110X57000134.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 231-233.

Geometry files:
- CIF: pp. 726
- POSCAR: pp. 726

389
Mo2B5 (D8i) Structure: A5B2_hR7_166_a2c_c

Prototype : Mo2 B5
AFLOW prototype label : A5B2_hR7_166_a2c_c
Strukturbericht designation : D8i
Pearson symbol : hR7
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A5B2_hR7_166_a2c_c [--hex]
--params=a, c/a, x2 , x3 , x4

Other compounds with this structure:

• V2 B5 , InL5 Tl, Li5 Sn2 , Li5 Tl2

• The boron atoms form buckled graphitic sheets, making this the rhombohedral form of D8h . (Frotscher, 2007) suggest
that the stable composition in this part of the molybdenum nitride system might be Mo2 B4 , but here we will describe the
D8i structure, with the warning that this might not be the experimental structure. Hexagonal settings of this structure
can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) BI
B2 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2c) B II
B3 = −x2 a1 − x2 a2 − x2 a3 = −x2 c ẑ (2c) B II
B4 = x3 a1 + x3 a2 + x3 a3 = x3 c ẑ (2c) B III

390
 B5 = −x3 a1 − x3 a2 − x3 a3 = −x3 c ẑ (2c) B III
B6 = x4 a1 + x4 a2 + x4 a3 = x4 c ẑ (2c) Mo
B7 = −x4 a1 − x4 a2 − x4 a3 = −x4 c ẑ (2c) Mo

References:
- R. Kiessling, The Crystal Structures of Molybdenum and Tungsten Borides, Acta Chem. Scand. 1, 893–916 (1947),
doi:10.3891/acta.chem.scand.01-0893.
- M. Frotscher, W. Klein, J. Bauer, C. Fang, J. Halet, A. Senyshyn, C. Baehtz, and B. Albert, M2 B5 or M2 B4 ? A
Reinvestigation of the Mo/B and W/B System, Z. Anorg. Allg. Chem. 633, 2626–2630 (2007), doi:10.1002/zaac.200700376.

Geometry files:
- CIF: pp. 726
- POSCAR: pp. 727

391
Rhombohedral Graphite Structure: A_hR2_166_c

Prototype : C
AFLOW prototype label : A_hR2_166_c
Strukturbericht designation : None
Pearson symbol : hR2
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR2_166_c [--hex]
--params=a, c/a, x1

• Graphite also comes in a hexagonal form, which may be either flat (A9) or buckled. When x1 = 1/6 the graphite
sheets are flat. However this does not produce a change in symmetry, as it does in the hexagonal graphite structures.
Note that α-As (pp. 378), rhombohedral graphite (pp. 392), and β-O (pp. 398) have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets of parameters (--params) specified in their
corresponding CIF files. Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) C
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) C

392
References:
- H. Lipson and A. R. Stokes, The structure of graphite, Proc. R. Soc. A Math. Phys. Eng. Sci. 181, 101–105 (1942),
doi:10.1098/rspa.1942.0063.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 258-260.

Geometry files:
- CIF: pp. 727
- POSCAR: pp. 727

393
α-B (hR12) Structure: A_hR12_166_2h

Prototype : α-B
AFLOW prototype label : A_hR12_166_2h
Strukturbericht designation : None
Pearson symbol : hR12
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR12_166_2h [--hex]
--params=a, c/a, x1 , z1 , x2 , z2

• This is a metastable phase of boron, and the simplest known phase (the ground state, β-B, has 105 or 320 atoms in the
unit cell). Note the relationship between the icosahedra in this structure, in T-50 B, and in β-B. (Donohue, 1982) refers
to this as rhombohedral-12 boron. Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + z1 a3 = 1
2 (x1 − z1 ) a x̂ + 1
√ (x1 − z1 ) a ŷ + (6h) BI
2 3
1
3 (2x1 + z1 ) c ẑ

394
 B2 = z1 a1 + x1 a2 + x1 a3 = 1
2 (z1 − x1 ) a x̂ + 1
√ (x1 − z1 ) a ŷ + (6h) BI
2 3
1
3 (2x1 + z1 ) c ẑ
B3 = x1 a1 + z1 a2 + x1 a3 = √1 (z1 − x1 ) a ŷ + 1
3 (2x1 + z1 ) c ẑ (6h) BI
3
B4 = −x1 a1 − x1 a2 − z1 a3 = 1
2 (z1 − x1 ) a x̂ + 1
√ (z1 − x1 ) a ŷ − (6h) BI
2 3
1
3 (2x1 + z1 ) c ẑ
B5 = −z1 a1 − x1 a2 − x1 a3 = 1
2 (x1 − z1 ) a x̂ + 1
√ (z1 − x1 ) a ŷ − (6h) BI
2 3
1
3 (2x1 + z1 ) c ẑ
B6 = −x1 a1 − z1 a2 − x1 a3 = √1 (x1 − z1 ) a ŷ − 1
3 (2x1 + z1 ) c ẑ (6h) BI
3
B7 = x2 a1 + x2 a2 + z2 a3 = 1
2 (x2 − z2 ) a x̂ + 1
√ (x2 − z2 ) a ŷ + (6h) B II
2 3
1
3 (2x2 + z2 ) c ẑ
B8 = z2 a1 + x2 a2 + x2 a3 = 1
2 (z2 − x2 ) a x̂ + 1
√ (x2 − z2 ) a ŷ + (6h) B II
2 3
1
3 (2x2 + z2 ) c ẑ
B9 = x2 a1 + z2 a2 + x2 a3 = √1 (z2 − x2 ) a ŷ + 1
3 (2x2 + z2 ) c ẑ (6h) B II
3
B10 = −x2 a1 − x2 a2 − z2 a3 = 1
2 (z2 − x2 ) a x̂ + 1
√ (z2 − x2 ) a ŷ − (6h) B II
2 3
1
3 (2x2 + z2 ) c ẑ
B11 = −z2 a1 − x2 a2 − x2 a3 = 1
2 (x2 − z2 ) a x̂ + 1
√ (z2 − x2 ) a ŷ − (6h) B II
2 3
1
3 (2x2 + z2 ) c ẑ
B12 = −x2 a1 − z2 a2 − x2 a3 = √1 (x2 − z2 ) a ŷ − 1
3 (2x2 + z2 ) c ẑ (6h) B II
3

References:
- B. F. Decker and J. S. Kasper, The crystal structure of a simple rhombohedral form of boron, Acta Cryst. 12, 503–506
(1959), doi:10.1107/S0365110X59001529.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 57-60.

Geometry files:
- CIF: pp. 727
- POSCAR: pp. 728

395
Caswellsilverite (CrNaS2, F51) Crystal Structure:
ABC2_hR4_166_a_b_c

Prototype : CrNaS2
AFLOW prototype label : ABC2_hR4_166_a_b_c
Strukturbericht designation : F51
Pearson symbol : hR4
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=ABC2_hR4_166_a_b_c [--hex]
--params=a, c/a, x3

Other compounds with this structure:

• AgAsSe2 , HoS2 Tl, AlCV2 , Te2 TlY, many others

• This mineral did not obtain a name until it was discovered in nature (Okada, 1982). Hexagonal settings of this structure
can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cr
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 c ẑ (1b) Na
B3 = x3 a1 + x3 a2 + x3 a3 = x3 c ẑ (2c) S
B4 = −x3 a1 − x3 a2 − x3 a3 = −x3 c ẑ (2c) S

396
References:
- A. Okada and K. Keil, Caswellsilverite, NaCrS2 : a new mineral in the Norton County enstatite achondrite, Am. Mineral.
67, 132–136 (1982).
- F. M. R. Engelsman, G. A. Wiegers, F. Jellinek, and B. Van Laar, Crystal structures and magnetic structures of some
metal(I) chromium(III) sulfides and selenides, J. Solid State Chem. 6, 574–582 (1973),
doi:10.1016/S0022-4596(73)80018-0.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 728
- POSCAR: pp. 729

397
β-O Structure: A_hR2_166_c

Prototype : β-O
AFLOW prototype label : A_hR2_166_c
Strukturbericht designation : None
Pearson symbol : hR2
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR2_166_c [--hex]
--params=a, c/a, x1

• Note that α-As (pp. 378), rhombohedral graphite (pp. 392), and β-O (pp. 398) have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets of parameters (--params) specified in their
corresponding CIF files. Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (2c) O
B2 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (2c) O

398
References:
- R. J. Meier and R. B. Helmholdt, Neutron-diffraction study of α- and β-oxygen, Phys. Rev. B 29, 1387–1393 (1984),
doi:10.1103/PhysRevB.29.1387.

Geometry files:
- CIF: pp. 729
- POSCAR: pp. 729

399
β-B (R-105) Structure: A_hR105_166_bc9h4i

Prototype : β-B
AFLOW prototype label : A_hR105_166_bc9h4i
Strukturbericht designation : None
Pearson symbol : hR105
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A_hR105_166_bc9h4i [--hex]
--params=a, c/a, x2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , z6 , x7 , z7 , x8 , z8 , x9 , z9 , x10 , z10 , x11 , z11 ,
x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15

• This is apparently the ground state of boron, with 105 atoms in the unit cell. Note the relationship between the icosa-
hedra in this structure, α-B and T-50 B. (Donohue, 1982) gives two possible sets of internal coordinates for the atoms
on page 64. We use the second set (Geist, 1970), as it has no partially filled sites. Hexagonal settings of this structure
can be obtained with the option --hex.

400
Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 c ẑ (1b) BI
B2 = x2 a1 + x2 a2 + x2 a3 = x2 c ẑ (2c) B II
B3 = −x2 a1 − x2 a2 − x2 a3 = −x2 c ẑ (2c) B II
B4 = x3 a1 + x3 a2 + z3 a3 = 1
2 (x3 − z3 ) a x̂ + 1
√ (x3 − z3 ) a ŷ + (6h) B III
2 3
1
3 (2x3 + z3 ) c ẑ
B5 = z3 a1 + x3 a2 + x3 a3 = 1
2 (z3 − x3 ) a x̂ + 1
√ (x3 − z3 ) a ŷ + (6h) B III
2 3
1
3 (2x3 + z3 ) c ẑ
B6 = x3 a1 + z3 a2 + x3 a3 = √1 (z3 − x3 ) a ŷ + 1
3 (2x3 + z3 ) c ẑ (6h) B III
3
B7 = −x3 a1 − x3 a2 − z3 a3 = 1
2 (z3 − x3 ) a x̂ + 1
√ (z3 − x3 ) a ŷ − (6h) B III
2 3
1
3 (2x3 + z3 ) c ẑ
B8 = −z3 a1 − x3 a2 − x3 a3 = 1
2 (x3 − z3 ) a x̂ + 1
√ (z3 − x3 ) a ŷ − (6h) B III
2 3
1
3 (2x3 + z3 ) c ẑ
B9 = −x3 a1 − z3 a2 − x3 a3 = √1 (x3 − z3 ) a ŷ − 1
3 (2x3 + z3 ) c ẑ (6h) B III
3
B10 = x4 a1 + x4 a2 + z4 a3 = 1
2 (x4 − z4 ) a x̂ + 1
√ (x4 − z4 ) a ŷ + (6h) B IV
2 3
1
3 (2x4 + z4 ) c ẑ
B11 = z4 a1 + x4 a2 + x4 a3 = 1
2 (z4 − x4 ) a x̂ + 1
√ (x4 − z4 ) a ŷ + (6h) B IV
2 3
1
3 (2x4 + z4 ) c ẑ
B12 = x4 a1 + z4 a2 + x4 a3 = √1 (z4 − x4 ) a ŷ + 1
3 (2x4 + z4 ) c ẑ (6h) B IV
3
B13 = −x4 a1 − x4 a2 − z4 a3 = 1
2 (z4 − x4 ) a x̂ + 1
√ (z4 − x4 ) a ŷ − (6h) B IV
2 3
1
3 (2x4 + z4 ) c ẑ
B14 = −z4 a1 − x4 a2 − x4 a3 = 1
2 (x4 − z4 ) a x̂ + 1
√ (z4 − x4 ) a ŷ − (6h) B IV
2 3
1
3 (2x4 + z4 ) c ẑ
B15 = −x4 a1 − z4 a2 − x4 a3 = √1 (x4 − z4 ) a ŷ − 1
3 (2x4 + z4 ) c ẑ (6h) B IV
3
B16 = x5 a1 + x5 a2 + z5 a3 = 1
2 (x5 − z5 ) a x̂ + 1
√ (x5 − z5 ) a ŷ + (6h) BV
2 3
1
3 (2x5 + z5 ) c ẑ
B17 = z5 a1 + x5 a2 + x5 a3 = 1
2 (z5 − x5 ) a x̂ + 1
√ (x5 − z5 ) a ŷ + (6h) BV
2 3
1
3 (2x5 + z5 ) c ẑ
B18 = x5 a1 + z5 a2 + x5 a3 = √1 (z5 − x5 ) a ŷ + 1
3 (2x5 + z5 ) c ẑ (6h) BV
3
B19 = −x5 a1 − x5 a2 − z5 a3 = 1
2 (z5 − x5 ) a x̂ + 1
√ (z5 − x5 ) a ŷ − (6h) BV
2 3
1
3 (2x5 + z5 ) c ẑ
B20 = −z5 a1 − x5 a2 − x5 a3 = 1
2 (x5 − z5 ) a x̂ + 1
√ (z5 − x5 ) a ŷ − (6h) BV
2 3
1
3 (2x5 + z5 ) c ẑ

401
 B21 = −x5 a1 − z5 a2 − x5 a3 = √1 (x5 − z5 ) a ŷ − 1
3 (2x5 + z5 ) c ẑ (6h) BV
3
B22 = x6 a1 + x6 a2 + z6 a3 = 1
2 (x6 − z6 ) a x̂ + 1
√ (x6 − z6 ) a ŷ + (6h) B VI
2 3
1
3 (2x6 + z6 ) c ẑ
B23 = z6 a1 + x6 a2 + x6 a3 = 1
2 (z6 − x6 ) a x̂ + 1
√ (x6 − z6 ) a ŷ + (6h) B VI
2 3
1
3 (2x6 + z6 ) c ẑ
B24 = x6 a1 + z6 a2 + x6 a3 = √1 (z6 − x6 ) a ŷ + 1
3 (2x6 + z6 ) c ẑ (6h) B VI
3
B25 = −x6 a1 − x6 a2 − z6 a3 = 1
2 (z6 − x6 ) a x̂ + 1
√ (z6 − x6 ) a ŷ − (6h) B VI
2 3
1
3 (2x6 + z6 ) c ẑ
B26 = −z6 a1 − x6 a2 − x6 a3 = 1
2 (x6 − z6 ) a x̂ + 1
√ (z6 − x6 ) a ŷ − (6h) B VI
2 3
1
3 (2x6 + z6 ) c ẑ
B27 = −x6 a1 − z6 a2 − x6 a3 = √1 (x6 − z6 ) a ŷ − 1
3 (2x6 + z6 ) c ẑ (6h) B VI
3
B28 = x7 a1 + x7 a2 + z7 a3 = 1
2 (x7 − z7 ) a x̂ + 1
√ (x7 − z7 ) a ŷ + (6h) B VII
2 3
1
3 (2x7 + z7 ) c ẑ
B29 = z7 a1 + x7 a2 + x7 a3 = 1
2 (z7 − x7 ) a x̂ + 1
√ (x7 − z7 ) a ŷ + (6h) B VII
2 3
1
3 (2x7 + z7 ) c ẑ
B30 = x7 a1 + z7 a2 + x7 a3 = √1 (z7 − x7 ) a ŷ + 1
3 (2x7 + z7 ) c ẑ (6h) B VII
3
B31 = −x7 a1 − x7 a2 − z7 a3 = 1
2 (z7 − x7 ) a x̂ + 1
√ (z7 − x7 ) a ŷ − (6h) B VII
2 3
1
3 (2x7 + z7 ) c ẑ
B32 = −z7 a1 − x7 a2 − x7 a3 = 1
2 (x7 − z7 ) a x̂ + 1
√ (z7 − x7 ) a ŷ − (6h) B VII
2 3
1
3 (2x7 + z7 ) c ẑ
B33 = −x7 a1 − z7 a2 − x7 a3 = √1 (x7 − z7 ) a ŷ − 1
3 (2x7 + z7 ) c ẑ (6h) B VII
3
B34 = x8 a1 + x8 a2 + z8 a3 = 1
2 (x8 − z8 ) a x̂ + 1
√ (x8 − z8 ) a ŷ + (6h) B VIII
2 3
1
3 (2x8 + z8 ) c ẑ
B35 = z8 a1 + x8 a2 + x8 a3 = 1
2 (z8 − x8 ) a x̂ + 1
√ (x8 − z8 ) a ŷ + (6h) B VIII
2 3
1
3 (2x8 + z8 ) c ẑ
B36 = x8 a1 + z8 a2 + x8 a3 = √1 (z8 − x8 ) a ŷ + 1
3 (2x8 + z8 ) c ẑ (6h) B VIII
3
B37 = −x8 a1 − x8 a2 − z8 a3 = 1
2 (z8 − x8 ) a x̂ + 1
√ (z8 − x8 ) a ŷ − (6h) B VIII
2 3
1
3 (2x8 + z8 ) c ẑ
B38 = −z8 a1 − x8 a2 − x8 a3 = 1
2 (x8 − z8 ) a x̂ + 1
√ (z8 − x8 ) a ŷ − (6h) B VIII
2 3
1
3 (2x8 + z8 ) c ẑ
B39 = −x8 a1 − z8 a2 − x8 a3 = √1 (x8 − z8 ) a ŷ − 1
3 (2x8 + z8 ) c ẑ (6h) B VIII
3
B40 = x9 a1 + x9 a2 + z9 a3 = 1
2 (x9 − z9 ) a x̂ + 1
√ (x9 − z9 ) a ŷ + (6h) B IX
2 3
1
3 (2x9 + z9 ) c ẑ
B41 = z9 a1 + x9 a2 + x9 a3 = 1
2 (z9 − x9 ) a x̂ + 1
√ (x9 − z9 ) a ŷ + (6h) B IX
2 3
1
3 (2x9 + z9 ) c ẑ
B42 = x9 a1 + z9 a2 + x9 a3 = √1 (z9 − x9 ) a ŷ + 1
3 (2x9 + z9 ) c ẑ (6h) B IX
3
B43 = −x9 a1 − x9 a2 − z9 a3 = 1
2 (z9 − x9 ) a x̂ + 1
√ (z9 − x9 ) a ŷ − (6h) B IX
2 3
1
3 (2x9 + z9 ) c ẑ
B44 = −z9 a1 − x9 a2 − x9 a3 = 1
2 (x9 − z9 ) a x̂ + 1
√ (z9 − x9 ) a ŷ − (6h) B IX
2 3
1
3 (2x9 + z9 ) c ẑ

402
B45 = −x9 a1 − z9 a2 − x9 a3 = √1 (x9 − z9 ) a ŷ − 1
3 (2x9 + z9 ) c ẑ (6h) B IX
3
B46 = x10 a1 + x10 a2 + z10 a3 = 1
2 (x10 − z10 ) a x̂ + 1
√ (x10 − z10 ) a ŷ + (6h) BX
2 3
1
3 (2x10 + z10 ) c ẑ
B47 = z10 a1 + x10 a2 + x10 a3 = 1
2 (z10 − x10 ) a x̂ + 1
√ (x10 − z10 ) a ŷ + (6h) BX
2 3
1
3 (2x10 + z10 ) c ẑ
B48 = x10 a1 + z10 a2 + x10 a3 = √1 (z10 − x10 ) a ŷ + 1
3 (2x10 + z10 ) c ẑ (6h) BX
3
B49 = −x10 a1 − x10 a2 − z10 a3 = 1
2 (z10 − x10 ) a x̂ + 1
√ (z10 − x10 ) a ŷ − (6h) BX
2 3
1
3 (2x10 + z10 ) c ẑ
B50 = −z10 a1 − x10 a2 − x10 a3 = 1
2 (x10 − z10 ) a x̂ + 1
√ (z10 − x10 ) a ŷ − (6h) BX
2 3
1
3 (2x10 + z10 ) c ẑ
B51 = −x10 a1 − z10 a2 − x10 a3 = √1 (x10 − z10 ) a ŷ − 1
3 (2x10 + z10 ) c ẑ (6h) BX
3
B52 = x11 a1 + x11 a2 + z11 a3 = 1
2 (x11 − z11 ) a x̂ + 1
√ (x11 − z11 ) a ŷ + (6h) B XI
2 3
1
3 (2x11 + z11 ) c ẑ
B53 = z11 a1 + x11 a2 + x11 a3 = 1
2 (z11 − x11 ) a x̂ + 1
√ (x11 − z11 ) a ŷ + (6h) B XI
2 3
1
3 (2x11 + z11 ) c ẑ
B54 = x11 a1 + z11 a2 + x11 a3 = √1 (z11 − x11 ) a ŷ + 1
3 (2x11 + z11 ) c ẑ (6h) B XI
3
B55 = −x11 a1 − x11 a2 − z11 a3 = 1
2 (z11 − x11 ) a x̂ + 1
√ (z11 − x11 ) a ŷ − (6h) B XI
2 3
1
3 (2x11 + z11 ) c ẑ
B56 = −z11 a1 − x11 a2 − x11 a3 = 1
2 (x11 − z11 ) a x̂ + 1
√ (z11 − x11 ) a ŷ − (6h) B XI
2 3
1
3 (2x11 + z11 ) c ẑ
B57 = −x11 a1 − z11 a2 − x11 a3 = √1 (x11 − z11 ) a ŷ − 1
3 (2x11 + z11 ) c ẑ (6h) B XI
3
B58 = x12 a1 + y12 a2 + z12 a3 = 1
2 (x12 − z12 ) a x̂ + (12i) B XII
1
√ (2y12 − x12 − z12 ) a ŷ +
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B59 = z12 a1 + x12 a2 + y12 a3 = 1
2 (z12 − y12 ) a x̂ + (12i) B XII
1
√ (2x12 − y12 − z12 ) a ŷ +
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B60 = y12 a1 + z12 a2 + x12 a3 = 1
2 (y12 − x12 ) a x̂ + (12i) B XII
1
√ (2z12 − x12 − y12 ) a ŷ +
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B61 = −y12 a1 − x12 a2 − z12 a3 = 1
2 (z12 − y12 ) a x̂ + (12i) B XII
1
√ (y12 + z12 − 2x12 ) a ŷ −
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B62 = −x12 a1 − z12 a2 − y12 a3 = 1
2 (y12 − x12 ) a x̂ + (12i) B XII
1
√ (x12 + y12 − 2z12 ) a ŷ −
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B63 = −z12 a1 − y12 a2 − x12 a3 = 1
2 (x12 − z12 ) a x̂ + (12i) B XII
1
√ (x12 + z12 − 2y12 ) a ŷ −
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B64 = −x12 a1 − y12 a2 − z12 a3 = 1
2 (z12 − x12 ) a x̂ + (12i) B XII
1
√ (x12 + z12 − 2y12 ) a ŷ −
2 3
1
3 (x12 + y12 + z12 ) c ẑ

403
 B65 = −z12 a1 − x12 a2 − y12 a3 = 1
2 (y12 − z12 ) a x̂ + (12i) B XII
1
√ (y12 + z12 − 2x12 ) a ŷ −
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B66 = −y12 a1 − z12 a2 − x12 a3 = 1
2 (x12 − y12 ) a x̂ + (12i) B XII
1
√ (x12 + y12 − 2z12 ) a ŷ −
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B67 = y12 a1 + x12 a2 + z12 a3 = 1
2 (y12 − z12 ) a x̂ + (12i) B XII
1
√ (2x12 − y12 − z12 ) a ŷ +
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B68 = x12 a1 + z12 a2 + y12 a3 = 1
2 (x12 − y12 ) a x̂ + (12i) B XII
1
√ (2z12 − x12 − y12 ) a ŷ +
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B69 = z12 a1 + y12 a2 + x12 a3 = 1
2 (z12 − x12 ) a x̂ + (12i) B XII
1
√ (2y12 − x12 − z12 ) a ŷ +
2 3
1
3 (x12 + y12 + z12 ) c ẑ
B70 = x13 a1 + y13 a2 + z13 a3 = 1
2 (x13 − z13 ) a x̂ + (12i) B XIII
1
√ (2y13 − x13 − z13 ) a ŷ +
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B71 = z13 a1 + x13 a2 + y13 a3 = 1
2 (z13 − y13 ) a x̂ + (12i) B XIII
1
√ (2x13 − y13 − z13 ) a ŷ +
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B72 = y13 a1 + z13 a2 + x13 a3 = 1
2 (y13 − x13 ) a x̂ + (12i) B XIII
1
√ (2z13 − x13 − y13 ) a ŷ +
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B73 = −y13 a1 − x13 a2 − z13 a3 = 1
2 (z13 − y13 ) a x̂ + (12i) B XIII
1
√ (y13 + z13 − 2x13 ) a ŷ −
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B74 = −x13 a1 − z13 a2 − y13 a3 = 1
2 (y13 − x13 ) a x̂ + (12i) B XIII
1
√ (x13 + y13 − 2z13 ) a ŷ −
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B75 = −z13 a1 − y13 a2 − x13 a3 = 1
2 (x13 − z13 ) a x̂ + (12i) B XIII
1
√ (x13 + z13 − 2y13 ) a ŷ −
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B76 = −x13 a1 − y13 a2 − z13 a3 = 1
2 (z13 − x13 ) a x̂ + (12i) B XIII
1
√ (x13 + z13 − 2y13 ) a ŷ −
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B77 = −z13 a1 − x13 a2 − y13 a3 = 1
2 (y13 − z13 ) a x̂ + (12i) B XIII
1
√ (y13 + z13 − 2x13 ) a ŷ −
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B78 = −y13 a1 − z13 a2 − x13 a3 = 1
2 (x13 − y13 ) a x̂ + (12i) B XIII
1
√ (x13 + y13 − 2z13 ) a ŷ −
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B79 = y13 a1 + x13 a2 + z13 a3 = 1
2 (y13 − z13 ) a x̂ + (12i) B XIII
1
√ (2x13 − y13 − z13 ) a ŷ +
2 3
1
3 (x13 + y13 + z13 ) c ẑ

404
B80 = x13 a1 + z13 a2 + y13 a3 = 1
2 (x13 − y13 ) a x̂ + (12i) B XIII
1
√ (2z13 − x13 − y13 ) a ŷ +
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B81 = z13 a1 + y13 a2 + x13 a3 = 1
2 (z13 − x13 ) a x̂ + (12i) B XIII
1
√ (2y13 − x13 − z13 ) a ŷ +
2 3
1
3 (x13 + y13 + z13 ) c ẑ
B82 = x14 a1 + y14 a2 + z14 a3 = 1
2 (x14 − z14 ) a x̂ + (12i) B XIV
1
√ (2y14 − x14 − z14 ) a ŷ +
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B83 = z14 a1 + x14 a2 + y14 a3 = 1
2 (z14 − y14 ) a x̂ + (12i) B XIV
1
√ (2x14 − y14 − z14 ) a ŷ +
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B84 = y14 a1 + z14 a2 + x14 a3 = 1
2 (y14 − x14 ) a x̂ + (12i) B XIV
1
√ (2z14 − x14 − y14 ) a ŷ +
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B85 = −y14 a1 − x14 a2 − z14 a3 = 1
2 (z14 − y14 ) a x̂ + (12i) B XIV
1
√ (y14 + z14 − 2x14 ) a ŷ −
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B86 = −x14 a1 − z14 a2 − y14 a3 = 1
2 (y14 − x14 ) a x̂ + (12i) B XIV
1
√ (x14 + y14 − 2z14 ) a ŷ −
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B87 = −z14 a1 − y14 a2 − x14 a3 = 1
2 (x14 − z14 ) a x̂ + (12i) B XIV
1
√ (x14 + z14 − 2y14 ) a ŷ −
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B88 = −x14 a1 − y14 a2 − z14 a3 = 1
2 (z14 − x14 ) a x̂ + (12i) B XIV
1
√ (x14 + z14 − 2y14 ) a ŷ −
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B89 = −z14 a1 − x14 a2 − y14 a3 = 1
2 (y14 − z14 ) a x̂ + (12i) B XIV
1
√ (y14 + z14 − 2x14 ) a ŷ −
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B90 = −y14 a1 − z14 a2 − x14 a3 = 1
2 (x14 − y14 ) a x̂ + (12i) B XIV
1
√ (x14 + y14 − 2z14 ) a ŷ −
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B91 = y14 a1 + x14 a2 + z14 a3 = 1
2 (y14 − z14 ) a x̂ + (12i) B XIV
1
√ (2x14 − y14 − z14 ) a ŷ +
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B92 = x14 a1 + z14 a2 + y14 a3 = 1
2 (x14 − y14 ) a x̂ + (12i) B XIV
1
√ (2z14 − x14 − y14 ) a ŷ +
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B93 = z14 a1 + y14 a2 + x14 a3 = 1
2 (z14 − x14 ) a x̂ + (12i) B XIV
1
√ (2y14 − x14 − z14 ) a ŷ +
2 3
1
3 (x14 + y14 + z14 ) c ẑ
B94 = x15 a1 + y15 a2 + z15 a3 = 1
2 (x15 − z15 ) a x̂ + (12i) B XV
1
√ (2y15 − x15 − z15 ) a ŷ +
2 3
1
3 (x15 + y15 + z15 ) c ẑ

405
 B95 = z15 a1 + x15 a2 + y15 a3 = 1
2 (z15 − y15 ) a x̂ + (12i) B XV
1
√ (2x15 − y15 − z15 ) a ŷ +
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B96 = y15 a1 + z15 a2 + x15 a3 = 1
2 (y15 − x15 ) a x̂ + (12i) B XV
1
√ (2z15 − x15 − y15 ) a ŷ +
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B97 = −y15 a1 − x15 a2 − z15 a3 = 1
2 (z15 − y15 ) a x̂ + (12i) B XV
1
√ (y15 + z15 − 2x15 ) a ŷ −
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B98 = −x15 a1 − z15 a2 − y15 a3 = 1
2 (y15 − x15 ) a x̂ + (12i) B XV
1
√ (x15 + y15 − 2z15 ) a ŷ −
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B99 = −z15 a1 − y15 a2 − x15 a3 = 1
2 (x15 − z15 ) a x̂ + (12i) B XV
1
√ (x15 + z15 − 2y15 ) a ŷ −
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B100 = −x15 a1 − y15 a2 − z15 a3 = 1
2 (z15 − x15 ) a x̂ + (12i) B XV
1
√ (x15 + z15 − 2y15 ) a ŷ −
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B101 = −z15 a1 − x15 a2 − y15 a3 = 1
2 (y15 − z15 ) a x̂ + (12i) B XV
1
√ (y15 + z15 − 2x15 ) a ŷ −
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B102 = −y15 a1 − z15 a2 − x15 a3 = 1
2 (x15 − y15 ) a x̂ + (12i) B XV
1
√ (x15 + y15 − 2z15 ) a ŷ −
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B103 = y15 a1 + x15 a2 + z15 a3 = 1
2 (y15 − z15 ) a x̂ + (12i) B XV
1
√ (2x15 − y15 − z15 ) a ŷ +
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B104 = x15 a1 + z15 a2 + y15 a3 = 1
2 (x15 − y15 ) a x̂ + (12i) B XV
1
√ (2z15 − x15 − y15 ) a ŷ +
2 3
1
3 (x15 + y15 + z15 ) c ẑ
B105 = z15 a1 + y15 a2 + x15 a3 = 1
2 (z15 − x15 ) a x̂ + (12i) B XV
1
√ (2y15 − x15 − z15 ) a ŷ +
2 3
1
3 (x15 + y15 + z15 ) c ẑ

References:
- D. Geist, R. Kloss, and H. Follner, Verfeinerung des β-rhomboedrischen Bors, Acta Crystallogr. Sect. B Struct. Sci. 26,
1800–1802 (1970), doi:10.1107/S0567740870004910.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 61-78.

Geometry files:
- CIF: pp. 729
- POSCAR: pp. 730

406
CaC6 Structure: A6B_hR7_166_g_a

Prototype : CaC6
AFLOW prototype label : A6B_hR7_166_g_a
Strukturbericht designation : None
Pearson symbol : hR7
Space group number : 166
Space group symbol : R3̄m
AFLOW prototype command : aflow --proto=A6B_hR7_166_g_a [--hex]
--params=a, c/a, x2

• Superconducting structure, Tc = 11.5K. Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Ca
 
B2 = x2 a1 − x2 a2 + 21 a3 = 1
2 x2 + 3
4
1
√ (1 + 6x2 ) a ŷ
a x̂ − + 61 c ẑ (6g) C
4 3
 
B3 = 1
2 a1 + x2 a2 − x2 a3 = 2 x2 + 4 a x̂ − 4 3 (1 − 6x2 ) a ŷ
1 1 1
√ + 61 c ẑ (6g) C
B4 = −x2 a1 + 12 a2 + x2 a3 = −x2 a x̂ + √1
a ŷ + 61 c ẑ (6g) C
2 3
 
B5 = −x2 a1 + x2 a2 + 12 a3 = 3 1 1
4 − 2 x2 a x̂ − 4 3 (1 − 6x2 ) a ŷ
√ + 61 c ẑ (6g) C

407
  
B6 = 1
2 a1 − x2 a2 + x2 a3 = 1
4 − 12 x2 a x̂ − 1
√ (1 + 6x2 ) a ŷ + 61 c ẑ (6g) C
4 3
B7 = x2 a1 + 12 a2 − x2 a3 = x2 a x̂ + √ 1
a ŷ + 61 c ẑ (6g) C
2 3

References:
- N. Emery, C. Hérold, M. d’Astuto, V. Garcia, C. Bellin, J. F. Marêché, P. Lagrange, and G. Loupias, Superconductivity of
Bulk CaC6, Phys. Rev. Lett. 95, 087003 (2005), doi:10.1103/PhysRevLett.95.087003.

Geometry files:
- CIF: pp. 730
- POSCAR: pp. 731

408
Paraelectric LiNbO3 Structure: ABC3_hR10_167_a_b_e

Prototype : LiNbO3
AFLOW prototype label : ABC3_hR10_167_a_b_e
Strukturbericht designation : None
Pearson symbol : hR10
Space group number : 167
Space group symbol : R3̄c
AFLOW prototype command : aflow --proto=ABC3_hR10_167_a_b_e [--hex]
--params=a, c/a, x3

• This is the paraelectric phase, which exists above 1430K. There is also a ferroelectric phase. Note that paraelectric
LiNbO3 (pp. 409) and calcite (pp. 411) have the same AFLOW prototype label. They are generated by the same
symmetry operations with different sets of parameters (--params) specified in their corresponding CIF files. Hexagonal
settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 41 a2 + 41 a3 = 1
4 c ẑ (2a) Li

409
 B2 = 3
4 a1 + 43 a2 + 43 a3 = 3
4 c ẑ (2a) Li
B3 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2b) Nb
B4 = a1 + 21 a2 + 21 a3
1
2 = 1
2 c ẑ (2b) Nb
  √
B5 = x3 a1 + 12 − x3 a2 + 14 a3 = − 18 (1 − 4x3 ) a x̂ + 3
8 (1 − 4x3 ) aŷ + 14 c ẑ (6e) O
  √
B6 = 1
4 a 1 + x 3 a 2 + 1
2 − x 3 a3 = − 18 (1 − 4x3 ) a x̂ − 3
8 (1 − 4x3 ) aŷ + 14 c ẑ (6e) O
 
B7 = 2 − x3 a1 + 4 a2 + x3 a3
1 1
= 1
4 (1 − 4x3 ) a x̂ + 41 c ẑ (6e) O
 
B8 = −x3 a1 + 21 + x3 a2 + 34 a3 = − 81 (3 + 4x3 ) a x̂ + 1
√ (1 + 12x3 ) aŷ + (6e) O
8 3
5
12 c ẑ
 
B9 = 3
4 a1 − x3 a2 + 1
2 + x3 a3 = 1
8 (1 − 4x3 ) a x̂ − 1
√ (5 + 12x3 ) aŷ + (6e) O
8 3
5
12 c ẑ
 
B10 = 1
2 + x3 a1 + 34 a2 − x3 a3 = 1
4 (1 + 4x3 ) a x̂ + √ 1
aŷ + 12
5
c ẑ (6e) O
2 3

References:
- H. Boysen and F. Altorfer, A neutron powder investigation of the high-temperature structure and phase transition in
LiNbO3 , Acta Crystallogr. Sect. B Struct. Sci. 50, 405–414 (1994), doi:10.1107/S0108768193012820.

Geometry files:
- CIF: pp. 731
- POSCAR: pp. 731

410
Calcite (CaCO3, G01) Structure: ABC3_hR10_167_a_b_e

Prototype : CaCO3
AFLOW prototype label : ABC3_hR10_167_a_b_e
Strukturbericht designation : G01
Pearson symbol : hR10
Space group number : 167
Space group symbol : R3̄c
AFLOW prototype command : aflow --proto=ABC3_hR10_167_a_b_e [--hex]
--params=a, c/a, x3

• Strukturbericht Band I, (Ewald, 1931), pp. 292-295, gives this the designation G1, but the index in Band II, (Hermann,
1937) lists this as G01 . Note that paraelectric LiNbO3 (pp. 409) and calcite (pp. 411) have the same AFLOW prototype
label. They are generated by the same symmetry operations with different sets of parameters (--params) specified in
their corresponding CIF files. Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 41 a2 + 41 a3 = 1
4 c ẑ (2a) C
B2 = 3
4 a1 + 43 a2 + 43 a3 = 3
4 c ẑ (2a) C

411
 B3 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2b) Ca
B4 = a1 + 21 a2 + 21 a3
1
2 = 1
2 c ẑ (2b) Ca
  √
B5 = x3 a1 + 12 − x3 a2 + 14 a3 = − 18 (1 − 4x3 ) a x̂ + 3
8 (1 − 4x3 ) aŷ + 14 c ẑ (6e) O
  √
B6 = 1
4 a 1 + x 3 a 2 + 1
2 − x 3 a3 = − 18 (1 − 4x3 ) a x̂ − 3
8 (1 − 4x3 ) aŷ + 14 c ẑ (6e) O
 
B7 = 2 − x3 a1 + 4 a2 + x3 a3
1 1
= 1
4 (1 − 4x3 ) a x̂ + 41 c ẑ (6e) O
 
B8 = −x3 a1 + 21 + x3 a2 + 34 a3 = − 81 (3 + 4x3 ) a x̂ + 1
√ (1 + 12x3 ) aŷ + (6e) O
8 3
5
12 c ẑ
 
B9 = 3
4 a1 − x3 a2 + 1
2 + x3 a3 = 1
8 (1 − 4x3 ) a x̂ − 1
√ (5 + 12x3 ) aŷ + (6e) O
8 3
5
12 c ẑ
 
B10 = 1
2 + x3 a1 + 34 a2 − x3 a3 = 1
4 (1 + 4x3 ) a x̂ + √ 1
aŷ + 12
5
c ẑ (6e) O
2 3

References:
- S. A. Markgraf and R. J. Reeder, High-temperature structure refinements of calcite and magnesite, Am. Mineral. 70,
590–600 (1985).
- P. P. Ewald and C. Hermann, Strukturbericht Band I, 1913-1928 (Akademsiche Verlagsgesellschaft M. B. H., Leipzig,
1931).
- C. Hermann, O. Lohrmann, and H. Philipp, Strukturbericht Band II, 1928-1932 (Akademsiche Verlagsgesellschaft M. B.
H., Leipzig, 1937).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 731
- POSCAR: pp. 732

412
Corundum (Al2O3, D51) Structure: A2B3_hR10_167_c_e

Prototype : Al2 O3
AFLOW prototype label : A2B3_hR10_167_c_e
Strukturbericht designation : D51
Pearson symbol : hR10
Space group number : 167
Space group symbol : R3̄c
AFLOW prototype command : aflow --proto=A2B3_hR10_167_c_e [--hex]
--params=a, c/a, x1 , x2

• Hexagonal settings of this structure can be obtained with the option --hex.

Rhombohedral primitive vectors:

a1 = 1
2 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3
a2 = √1 a ŷ + 13 c ẑ
3
a3 = − 21 a x̂ − 1
√ a ŷ + 13 c ẑ
2 3

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 c ẑ (4c) Al
     
B2 = 1
2 − x1 a1 + 12 − x1 a2 + = 1
2 − x1 c ẑ (4c) Al
 
1
2 − x 1 a3
B3 = −x1 a1 − x1 a2 − x1 a3 = −x1 c ẑ (4c) Al

413
      
B4 = 1
2 + x1 a1 + 12 + x1 a2 + = 1
2 + x1 c ẑ (4c) Al
 
1
2 + x 1 a3
 
B5 = x2 a1 + 12 − x2 a2 + 14 a3 = 1
(4 x2 − 1) a x̂ + (6e) O
√ 8
8 (1 − 4x2 ) aŷ + 4 c ẑ
3 1
 
B6 = 1
4 a1 + x2 a2 + 1
2 − x2 a3 = 1
(4x2 − 1) a x̂ − (6e) O
√ 8
8 (1 − 4x2 ) aŷ + 4 c ẑ
3 1
 
B7 = − x2 a1 + 41 a2 + x2 a3
1
2 = − 41 (4x2 − 1) a x̂ + 41 c ẑ (6e) O
 
B8 = −x2 a1 + 12 + x2 a2 + 34 a3 = − 81 (4x2 + 3) a x̂ + (6e) O
1
√ (1 + 12x2 ) aŷ + 125
c ẑ
8 3
 
B9 = 3
4 a1 − x2 a2 + 1
2 + x2 a3 = − 81 (4x2 − 1) a x̂ − (6e) O
1
√ (5 + 12x2 ) aŷ + 125
c ẑ
8 3
 
B10 = 1
2 + x2 a1 + a2 − x2 a3
3
4 = 1
4 (4x2 + 1) a x̂ + 1
√ aŷ + 5
12 c ẑ (6e) O
2 3

References:
- L. W. Finger and R. M. Hazen, Crystal structure and compression of ruby to 46 kbar, J. Appl. Phys. 49, 5823–5826
(1978), doi:10.1063/1.324598.

Geometry files:
- CIF: pp. 732
- POSCAR: pp. 733

414
Mg2Ni (Ca) Structure: A2B_hP18_180_fi_bd

Prototype : Mg2 Ni
AFLOW prototype label : A2B_hP18_180_fi_bd
Strukturbericht designation : Ca
Pearson symbol : hP18
Space group number : 180
Space group symbol : P62 22
AFLOW prototype command : aflow --proto=A2B_hP18_180_fi_bd
--params=a, c/a, z3 , x4

Other compounds with this structure:

• CuMg4 Ni

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a3 = 1
2 c ẑ (3b) Ni I
B2 = 1
6 a3 = 1
6 c ẑ (3b) Ni I
B3 = 5
6 a3 = 5
6 c ẑ (3b) Ni I

415
 √
B4 = 1
2 a1 + 21 a3 = 1
4 a x̂ − 4
3
a ŷ + 12 c ẑ (3d) Ni II
√
B5 = 1
2 a2 + 61 a3 = 1
4 a x̂ + 4
3
a ŷ + 16 c ẑ (3d) Ni II
B6 = 1
2 a1 + 12 a2 + 65 a3 = 1
2 a x̂ + 65 c ẑ (3d) Ni II
√
B7 = a1 + z3 a3
1
2 = 1
4 a x̂ − a ŷ + z3 c ẑ
4
3
(6 f ) Mg I
  √  
B8 = 1
2 a2 + 2
3 + z 3 a3 = 1
4 a x̂ + 4
3
a ŷ + 2
3 + z 3 c ẑ (6 f ) Mg I
   
B9 = 2 a1 + 2 a2 + 3 + z3 a3
1 1 1
= 2 a x̂ + 3 + z3 c ẑ
1 1
(6 f ) Mg I
√
B10 = 1
a1 − z3 a3
2 = 1
4 a x̂ − 3
a ŷ − z3 c ẑ
4 (6 f ) Mg I
  √  
B11 = 2 a2 + 3 − z3 a3
1 2
= 4 a x̂ + 4 a ŷ + 3 − z3 c ẑ
1 3 2
(6 f ) Mg I
   
B12 = 2 a1 + 2 a2 + 3 − z3 a3
1 1 1
= 2 a x̂ + 3 − z3 c ẑ
1 1
(6 f ) Mg I
√
B13 = x4 a1 + 2x4 a2 = 3
2 x4 a x̂ + 2
3
x4 a ŷ (6i) Mg II
√
B14 = −2x4 a1 − x4 a2 + 23 a3 = − 32 x4 a x̂ + 23 x4 a ŷ + 32 c ẑ (6i) Mg II
√
B15 = x4 a1 − x4 a2 + 13 a3 = − 3 x4 a ŷ + 31 c ẑ (6i) Mg II
√
B16 = −x4 a1 − 2x4 a2 = − 23 x4 a x̂ − 2
3
x4 a ŷ (6i) Mg II
√
B17 = 2x4 a1 + x4 a2 + 32 a3 = 3
2 x4 a x̂ − 23 x4 a ŷ + 23 c ẑ (6i) Mg II
√
B18 = −x4 a1 + x4 a2 + 13 a3 = 3 x4 a ŷ + 13 c ẑ (6i) Mg II

References:
- J. Schefer, P. Fischer, W. Hälg, F. Stucki, L. Schlapbach, J. J. Didisheim, K. Yvon, and A. F. Andresen, New structure
results for hydrides and deuterides of the hydrogen storage material Mg2 Ni, J. Less-Common Met. 74, 65–73 (1980),
doi:10.1016/0022-5088(80)90074-0.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 733
- POSCAR: pp. 733

416
CrSi2 (C40) Structure: AB2_hP9_180_d_j

Prototype : CrSi2
AFLOW prototype label : AB2_hP9_180_d_j
Strukturbericht designation : C40
Pearson symbol : hP9
Space group number : 180
Space group symbol : P62 22
AFLOW prototype command : aflow --proto=AB2_hP9_180_d_j
--params=a, c/a, x2

Other compounds with this structure:

• Ge2 Ta, Ge2 V, HfSn2 , Ge2 Nb, MoSi2 , Si2 Ta, Si2 V, Si2 W

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
√
B1 = 1
2 a1 + 12 a3 = 1
4 a x̂ − 4
3
a ŷ + 21 c ẑ (3d) Cr

417
 √
B2 = 1
2 a2 + 16 a3 = 1
4 a x̂ + 4
3
a ŷ + 61 c ẑ (3d) Cr
B3 = 1
2 a1 + 12 a2 + 56 a3 = 1
2 a x̂ + 56 c ẑ (3d) Cr
√
B4 = x2 a1 + 2x2 a2 + 21 a3 = 3
2 x2 a x̂ + 2 x2 a ŷ + 2 c ẑ
3 1
(6 j) Si
√
B5 = −2x2 a1 − x2 a2 + 16 a3 = − 32 x2 a x̂ + 2 x2 a ŷ + 6 c ẑ
3 1
(6 j) Si
√
B6 = x2 a1 − x2 a2 + 56 a3 = − 3 x2 a ŷ + 65 c ẑ (6 j) Si
√
B7 = −x2 a1 − 2x2 a2 + 12 a3 = − 32 x2 a x̂ − 2
3
x2 a ŷ + 21 c ẑ (6 j) Si
√
B8 = 2x2 a1 + x2 a2 + 16 a3 = 3
2 x2 a x̂ − 23 x2 a ŷ + 61 c ẑ (6 j) Si
√
B9 = −x2 a1 + x2 a2 + 56 a3 = 3 x2 a ŷ + 56 c ẑ (6 j) Si

References:
- T. Dasgupta, J. Etourneau, B. Chevalier, S. F. Matar, and A. M. Umarji, Structural, thermal, and electrical properties of
CrSi2 , J. Appl. Phys. 103, 113516 (2008), doi:10.1063/1.2917347.

Geometry files:
- CIF: pp. 733
- POSCAR: pp. 734

418
β-Quartz (SiO2, C8): A2B_hP9_180_j_c

Prototype : SiO2
AFLOW prototype label : A2B_hP9_180_j_c
Strukturbericht designation : C8
Pearson symbol : hP9
Space group number : 180
Space group symbol : P62 22
AFLOW prototype command : aflow --proto=A2B_hP9_180_j_c
--params=a, c/a, x2

• This is the high-temperature phase of α-quartz.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

419
 √
B1 = 1
2 a1 = 1
4 a x̂ − 4
3
a ŷ (3c) Si
√
B2 = 1
2 a2 + 23 a3 = 1
4 a x̂ + 4
3
a ŷ + 32 c ẑ (3c) Si
B3 = 1
2 a1 + 12 a2 + 13 a3 = 1
2 a x̂ + 13 c ẑ (3c) Si
√
B4 = x2 a1 + 2x2 a2 + 12 a3 = 3
2 x2 a x̂ + 2 x2 a ŷ + 2 c ẑ
3 1
(6 j) O
√
B5 = −2x2 a1 − x2 a2 + 16 a3 = − 32 x2 a x̂ + 2 x2 a ŷ + 6 c ẑ
3 1
(6 j) O
√
B6 = x2 a1 − x2 a2 + 56 a3 = − 3 x2 a ŷ + 65 c ẑ (6 j) O
√
B7 = −x2 a1 − 2x2 a2 + 12 a3 = − 32 x2 a x̂ − 2
3
x2 a ŷ + 21 c ẑ (6 j) O
√
B8 = 2x2 a1 + x2 a2 + 16 a3 = 3
2 x2 a x̂ − 23 x2 a ŷ + 61 c ẑ (6 j) O
√
B9 = −x2 a1 + x2 a2 + 56 a3 = 3 x2 a ŷ + 56 c ẑ (6 j) O

References:
- A. F. Wright and M. S. Lehmann, The Structure of Quartz at 25 and 590◦ C Determined by Neutron Diffraction, J. Solid
State Chem. 36, 371–380 (1981), doi:10.1016/0022-4596(81)90449-7.

Geometry files:
- CIF: pp. 734
- POSCAR: pp. 734

420
Bainite (Fe3C) Structure: AB3_hP8_182_c_g

Prototype : Fe3 C
AFLOW prototype label : AB3_hP8_182_c_g
Strukturbericht designation : None
Pearson symbol : hP8
Space group number : 182
Space group symbol : P63 22
AFLOW prototype command : aflow --proto=AB3_hP8_182_c_g
--params=a, c/a, x2

• Strictly speaking, bainite is a microstructure. However, (Villars, 1991) Vol. II, pp. 1894, refers to this crystal structure
as upper bainite, and (Villars, 2014) refers to this as bainite.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

421
 B1 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) C
2 3
B2 = 2
3 a1 + 13 a2 + 43 a3 = 2 a x̂ − 2 3 a ŷ + 4 c ẑ
1 1
√ 3
(2c) C
√
B3 = x2 a1 = 1 3
2 x2 a x̂ − 2 x2 aŷ (6g) Fe
√
B4 = x2 a2 = 2 x2 a x̂ + 2 x2 aŷ
1 3
(6g) Fe
B5 = −x2 a1 − x2 a2 = −x2 a x̂ (6g) Fe
√
B6 = −x2 a1 + 21 a3 = − 21 x2 a x̂ + 2
3
x2 aŷ + 12 c ẑ (6g) Fe
√
B7 = −x2 a2 + 12 a3 = − 21 x2 a x̂ − 2
3
x2 aŷ + 12 c ẑ (6g) Fe
B8 = x2 a1 + x2 a2 + 12 a3 = +x2 a x̂ + 21 c ẑ (6g) Fe

References:
- M. Reibold, A. A. Levin, D. C. Meyer, P. Paufler, and W. Kochmann, Microstructure of a Damascene sabre after
annealing, Int. J. Mater. Res. 97, 1172–1182 (2006), doi:10.3139/146.101355.
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 734
- POSCAR: pp. 734

422
Buckled Graphite Structure: A_hP4_186_ab

Prototype : C
AFLOW prototype label : A_hP4_186_ab
Strukturbericht designation : None
Pearson symbol : hP4
Space group number : 186
Space group symbol : P63 mc
AFLOW prototype command : aflow --proto=A_hP4_186_ab
--params=a, c/a, z1 , z2

• According to (Wyckoff, 1963), hexagonal graphite may be either flat, space group P63 /mmc (#194) or buckled, space
group P63 mc (#186). “If it is buckled, the buckling parameter is small, less than 1/20 of the ‘c’ parameter of the
hexagonal unit cell.” We will assign the A9 Strukturbericht designation to the unbuckled structure. Experimentally, a
rhombohedral (R3̄m) graphite structure is also observed. In the pictures above we give z2 the exaggerated value of 0.1
When z2 = 0, this structure is equivalent to unbuckled (A9) hexagonal graphite.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2a) CI
   
B2 = 1
2 + z1 a3 = 1
2 + z1 c ẑ (2a) CI

423
 B3 = 1
3 a1 + 32 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (2b) C II
2 3
   
B4 = 2
3 a 1 + 1
3 a2 + 1
2 + z 2 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (2b) C II
2 3

References:
- A. W. Hull, A New Method of X-Ray Crystal Analysis, Phys. Rev. 10, 661–696 (1917), doi:10.1103/PhysRev.10.661.

Found in:
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn, pp. 254.

Geometry files:
- CIF: pp. 735
- POSCAR: pp. 735

424
Moissanite-4H SiC (B5) Structure: AB_hP8_186_ab_ab

Prototype : SiC
AFLOW prototype label : AB_hP8_186_ab_ab
Strukturbericht designation : B5
Pearson symbol : hP8
Space group number : 186
Space group symbol : P63 mc
AFLOW prototype command : aflow --proto=AB_hP8_186_ab_ab
--params=a, c/a, z1 , z2 , z3 , z4

• This is one possible stacking (ABAC) for tetrahedral structures. Compare this to zincblende (ABCABC), wurtzite
(ABABAB), 6H (ABCACB), and 9R (ABCBCACAB). The 4H refers to the fact that there are 4 CSi dimers in a
hexagonal unit cell. Zincblende is denoted 3C, and wurtzite is 2H. This structure is related to the α-La (A3’) structure
in the same way that zincblende (B3) is related to the fcc (A1) lattice. Without loss of generality, we can take any of
the zi to be zero. In the pictures here we take z1 = 0.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2a) CI
   
B2 = 1
2 + z1 a3 = 1
2 + z1 c ẑ (2a) CI

425
 B3 = z2 a3 = z2 c ẑ (2a) Si I
   
B4 = 1
2 + z2 a3 = 1
2 + z2 c ẑ (2a) Si I
B5 = 1
3 a1 + 32 a2 + z3 a3 = 1
2 a x̂ + 1
√ a ŷ + z3 c ẑ (2b) C II
2 3
   
B6 = 3 a1 + 3 a2 + 2 + z3 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z3 c ẑ (2b) C II
2 3
B7 = 1
3 a1 + 32 a2 + z4 a3 = 1
2 a x̂ + 1
√ a ŷ + z4 c ẑ (2b) Si II
2 3
   
B8 = 3 a1 + 3 a2 + 2 + z4 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z4 c ẑ (2b) Si II
2 3

References:
- A. Bauer, P. Reischauer, J. Kräusslich, N. Schell, W. Matz, and K. Goetz, Structure refinement of the silicon carbide
polytypes 4H and 6H: unambiguous determination of the refinement parameters, Acta Crystallogr. Sect. A 57, 60–67
(2001), doi:10.1107/S0108767300012915.

Geometry files:
- CIF: pp. 735
- POSCAR: pp. 735

426
Wurtzite (ZnS, B4) Structure: AB_hP4_186_b_b

Prototype : ZnS
AFLOW prototype label : AB_hP4_186_b_b
Strukturbericht designation : B4
Pearson symbol : hP4
Space group number : 186
Space group symbol : P63 mc
AFLOW prototype command : aflow --proto=AB_hP4_186_b_b
--params=a, c/a, z1 , z2

Other compounds with this structure:

• ZnO, SiC, AlN, CdSe, BN, C (hexagonal diamond)

• This is the hexagonal analog of the zincblende lattice, i.e. the stacking of the ZnS dimers is ABABAB... Replacing
both the Zn and S atoms by C (or Si) gives the hexagonal diamond structure. The “ideal” structure,√where the nearest-
neighbor environment of each atom is the same as in zincblende, is achieved when we take c/a = 8/3 and z2 = 1/8.
In the extreme case z2 = 1/2 this structure becomes the Bk (BN) structure. Note that we have arbitrarily chosen the z1
parameter for the zinc atoms to be zero.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

427
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 32 a2 + z1 a3 = 1
2 a x̂ + 1
√ a ŷ + z1 c ẑ (2b) S
2 3
   
B2 = 2
3 a 1 + 1
3 a2 + 1
2 + z 1 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z1 c ẑ (2b) S
2 3
B3 = 1
3 a1 + 32 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (2b) Zn
2 3
   
B4 = 3 a1 + 3 a2 + 2 + z2 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (2b) Zn
2 3

References:
- E. H. Kisi and M. M. Elcombe, u parameters for the wurtzite structure of ZnS and ZnO using powder neutron diffraction,
Acta Crystallogr. C 45, 1867–1870 (1989), doi:10.1107/S0108270189004269.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 736
- POSCAR: pp. 736

428
Moissanite-6H SiC (B6) Structure: AB_hP12_186_a2b_a2b

Prototype : SiC
AFLOW prototype label : AB_hP12_186_a2b_a2b
Strukturbericht designation : B6
Pearson symbol : hP12
Space group number : 186
Space group symbol : P63 mc
AFLOW prototype command : aflow --proto=AB_hP12_186_a2b_a2b
--params=a, c/a, z1 , z2 , z3 , z4 , z5 , z6

• This is an alternate stacking (ABCACB) for tetrahedral structures. Compare this to zincblende (ABCABC), moissanite-
4H (ABAC), and wurtzite (ABABAB). The 6H refers to the fact that there are 6 CSi dimers in a hexagonal unit cell.
Zincblende is denoted 3C, and wurtzite is 2H. Without loss of generality, we can take any of the zi to be zero. In the
pictures here we take z1 = 0.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2a) CI
   
B2 = 1
2 + z1 a3 = 1
2 + z1 c ẑ (2a) CI
B3 = z2 a3 = z2 c ẑ (2a) Si I
   
B4 = 1
2 + z2 a3 = 1
2 + z2 c ẑ (2a) Si I
B5 = 1
3 a1 + 23 a2 + z3 a3 = 1
2 a x̂ + 1
√ a ŷ + z3 c ẑ (2b) C II
2 3

429
    
B6 = 2
3 a1 + 13 a2 + 1
2 + z3 a3 = 1
2 a x̂ − 1
√ a ŷ + 1
2 + z3 c ẑ (2b) C II
2 3
B7 = a1 + 23 a2 + z4 a3
1
3 = 1
2 a x̂ + 1
√ a ŷ + z4 c ẑ (2b) C III
2 3
   
B8 = 3 a1 + 3 a2 + 2 + z4 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z4 c ẑ (2b) C III
2 3
B9 = a1 + 23 a2 + z5 a3
1
3 = 1
2 a x̂ + 1
√ a ŷ + z5 c ẑ (2b) Si II
2 3
   
B10 = 3 a1 + 3 a2 + 2 + z5 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z5 c ẑ (2b) Si II
2 3
B11 = 1
3a1 + 23 a2 + z6 a3 = 1
2 a x̂ + 1
√ a ŷ + z6 c ẑ (2b) Si III
2 3
   
B12 = 2
3 a 1 + 1
3 a2 + 1
2 + z 6 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z6 c ẑ (2b) Si III
2 3

References:
- A. Bauer, P. Reischauer, J. Kräusslich, N. Schell, W. Matz, and K. Goetz, Structure refinement of the silicon carbide
polytypes 4H and 6H: unambiguous determination of the refinement parameters, Acta Crystallogr. Sect. A 57, 60–67
(2001), doi:10.1107/S0108767300012915.

Geometry files:
- CIF: pp. 736
- POSCAR: pp. 736

430
Al5C3N (E94) Structure: A5B3C_hP18_186_2a3b_2ab_b

Prototype : Al5 C3 N
AFLOW prototype label : A5B3C_hP18_186_2a3b_2ab_b
Strukturbericht designation : E94
Pearson symbol : hP18
Space group number : 186
Space group symbol : P63 mc
AFLOW prototype command : aflow --proto=A5B3C_hP18_186_2a3b_2ab_b
--params=a, c/a, z1 , z2 , z3 , z4 , z5 , z6 , z7 , z8 , z9

• Since space group #186 has no z = 0 mirror plane, we are free to uniformly shift the z coordinates of the atoms. We
have done this so that the first carbon atom is at the origin.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2a) Al I
   
B2 = 1
2 + z1 a3 = 1
2 + z1 c ẑ (2a) Al I
B3 = z2 a3 = z2 c ẑ (2a) Al II
   
B4 = 1
2 + z2 a3 = 1
2 + z2 c ẑ (2a) Al II
B5 = z3 a3 = z3 c ẑ (2a) CI
   
B6 = 1
2 + z3 a3 = 1
2 + z3 c ẑ (2a) CI
B7 = z4 a3 = z4 c ẑ (2a) C II
   
B8 = 1
2 + z4 a3 = 1
2 + z4 c ẑ (2a) C II

431
 B9 = 1
3 a1 + 23 a2 + z5 a3 = 1
2 a x̂ + 1
√ a ŷ + z5 c ẑ (2b) Al III
2 3
   
B10 = 2
3 a1 + 1
3 a 2 + 1
2 + z5 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z5 c ẑ (2b) Al III
2 3
B11 = 1
3 a1 + 23 a2 + z6 a3 = 1
2 a x̂ + 1
√ a ŷ + z6 c ẑ (2b) Al IV
2 3
   
B12 = 3 a1 + 3 a2 + 2 + z6 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z6 c ẑ (2b) Al IV
2 3
B13 = 1
3 a1 + 23 a2 + z7 a3 = 1
2 a x̂ + 1
√ a ŷ + z7 c ẑ (2b) Al V
2 3
   
B14 = 2
3 a1 + 1
3 a 2 + 1
2 + z7 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z7 c ẑ (2b) Al V
2 3
B15 = 1
3 a1 + 23 a2 + z8 a3 = 1
2 a x̂ + 1
√ a ŷ + z8 c ẑ (2b) C III
2 3
   
B16 = 2
3 a1 + 1
3 a 2 + 1
2 + z8 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z8 c ẑ (2b) C III
2 3
B17 = 1
3 a1 + 23 a2 + z9 a3 = 1
2 a x̂ + 1
√ a ŷ + z9 c ẑ (2b) N
2 3
   
B18 = 3 a1 + 3 a2 + 2 + z9 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z9 c ẑ (2b) N
2 3

References:
- G. A. Jeffrey and V. Y. Wu, The structure of the aluminum carbonitrides. II, Acta Cryst. 20, 538–547 (1966),
doi:10.1107/S0365110X66001208.

Found in:
- P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, N. Melnichenko-Koblyuk, O. Pavlyuk,
I. Savesyuk, S. Stoiko, and L. Sysa, Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag Berlin Heidelberg,
2006). Accessed through the Springer Materials site.

Geometry files:
- CIF: pp. 736
- POSCAR: pp. 737

432
Original BN (B12) Structure: AB_hP4_186_b_a

Prototype : BN
AFLOW prototype label : AB_hP4_186_b_a
Strukturbericht designation : B12
Pearson symbol : hP4
Space group number : 186
Space group symbol : P63 mc
AFLOW prototype command : aflow --proto=AB_hP4_186_b_a
--params=a, c/a, z1 , z2

• This is the BN structure found in (Ewald, 1931) pp. 95 and (Wilson, 1961) pp. 125-126. (Pease, 1950) later determined
that the true boron nitride structure is what is now known as the Bk structure. We leave this structure here for historical
reasons. Note that it is crystallographically equivalent to the buckled graphite structure.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2a) N
   
B2 = 1
2 + z1 a3 = 1
2 + z1 c ẑ (2a) N
B3 = 1
3 a1 + 32 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (2b) B
2 3
   
B4 = 3 a1 + 3 a2 + 2 + z2 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (2b) B
2 3

433
References:
- A. Brager, X-ray examination of the structure of boron nitride, Acta Physicochimica URSS 7, 699–706 (1937).
- R. S. Pease, Crystal Structure of Boron Nitride, Nature 165, 722–723 (1950), doi:10.1038/165722b0.
- P. P. Ewald and C. Hermann, Strukturbericht Band I, 1913-1928 (Akademsiche Verlagsgesellschaft M. B. H., Leipzig,
1931).
- A. J. C. Wilson, Structure Reports Vol. 18: Structure Reports for 1947-1948 (N.V.A. Oosthoek’s Uitgevers, Utrecht, 1961).

Geometry files:
- CIF: pp. 737
- POSCAR: pp. 737

434
BaPtSb Structure: ABC_hP3_187_a_d_f

Prototype : BaPtSb
AFLOW prototype label : ABC_hP3_187_a_d_f
Strukturbericht designation : None
Pearson symbol : hP3
Space group number : 187
Space group symbol : P6̄m2
AFLOW prototype command : aflow --proto=ABC_hP3_187_a_d_f
--params=a, c/a

Other compounds with this structure:

• AsKZn, PtSbSr, DyPPt, GdPPt, KSbZn, LuPPt, PPtSm, PPtTb, PPtTm, PPtY, PPtYb

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

435
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Ba
B2 = 1
3 a1 + 23 a2 + 21 a3 = 1
2 a x̂ + 1
√ a ŷ + 21 c ẑ (1d) Pt
2 3
B3 = 2
3 a1 + 13 a2 + 21 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 c ẑ (1 f ) Sb
2 3

References:
- G. Wenski and A. Mewis, Trigonal-planar koordiniertes Platin: Darstellung und Struktur von SrPtAs (Sb), BaPtP (As,
Sb), SrPt x P2−x , SrPt x As0.90 und BaPt x As0.90 , Z. Anorg. Allg. Chem. 535, 110–122 (1986), doi:10.1002/zaac.19865350413.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 737
- POSCAR: pp. 738

436
Tungsten Carbide (Bh) Structure: AB_hP2_187_d_a

Prototype : WC
AFLOW prototype label : AB_hP2_187_d_a
Strukturbericht designation : Bh
Pearson symbol : hP2
Space group number : 187
Space group symbol : P6̄m2
AFLOW prototype command : aflow --proto=AB_hP2_187_d_a
--params=a, c/a

Other compounds with this structure:

• AlSn, BIr, MoC, MoP, NbS, WN, TaS, TiS, TeZr

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) W
B2 = 1
3 a1 + 23 a2 + 21 a3 = 1
2 a x̂ + 1
√ a ŷ + 21 c ẑ (1d) C
2 3

437
References:
- J. Leciejewicz, A note on the structure of tungsten carbide, Acta Cryst. 14, 200 (1961),
doi:10.1107/S0365110X6100067X.

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 479.

Geometry files:
- CIF: pp. 738
- POSCAR: pp. 738

438
Revised Fe2P (C22) Crystal Structure: A2B_hP9_189_fg_bc

Prototype : Fe2 P
AFLOW prototype label : A2B_hP9_189_fg_bc
Strukturbericht designation : C22
Pearson symbol : hP9
Space group number : 189
Space group symbol : P6̄2m
AFLOW prototype command : aflow --proto=A2B_hP9_189_fg_bc
--params=a, c/a, x3 , x4

Other compounds with this structure:

• AgAsCa, AgSiYb, AlCoPu, AlCuTm, AlNiTb, FeNiP, FeGaU, Mn2 P, Ni2 P, Ni6 Si2 B, Pt2 Si, RhSnZr, hundreds more

• This is not the structure given in (Hermann, 1937) Strukturbericht Vol. II, pp. 95. As noted by (Wyckoff, 1963) pp. 360,
the structure which was “generally accepted for years, has recently been shown to be incorrect”. This is the corrected
structure, as given in Wyckoff and (Villars, 1991). See the original Fe2 P (C22) page for the Strukturbericht version of
this crystal.

439
Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a3 = 1
2 c ẑ (1b) PI
B2 = 1
3 a1 + 23 a2 = 1
2 a x̂ +1
√ a ŷ (2c) P II
2 3
B3 = 2
3 a1 + 13 a2 = 1 1
2 a x̂ − 2 3 a ŷ
√ (2c) P II
√
B4 = x3 a1 = 1
2 x3 a x̂ − 23 x3 a ŷ (3 f ) Fe I
√
B5 = x3 a2 = 1
2 x3 a x̂ + 23 x3 a ŷ (3 f ) Fe I
B6 = −x3 a1 − x3 a2 = −x3 a x̂ (3 f ) Fe I
√
B7 = x4 a1 + 12 a3 = 1
2 x4 a x̂ − 2
3
x4 a ŷ + 21 c ẑ (3g) Fe II
√
B8 = x4 a2 + 12 a3 = 1
2 x4 a x̂ + 2
3
x4 a ŷ + 21 c ẑ (3g) Fe II
B9 = −x4 a1 − x4 a2 + 12 a3 = −x4 a x̂ + 21 c ẑ (3g) Fe II

References:
- H. Fujii, S. Komura, T. Takeda, T. Okamoto, Y. Ito, and J. Akimitsu, Polarized Neutron Diffraction Study of Fe2 P Single
Crystal, J. Phys. Soc. Jpn. 46, 1616–1621 (1979), doi:10.1143/JPSJ.46.1616.
- C. Hermann, O. Lohrmann, and H. Philipp, Strukturbericht Band II, 1928-1932 (Akademsiche Verlagsgesellschaft M. B.
H., Leipzig, 1937).
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn.

Found in:
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn, pp. 360.

Geometry files:
- CIF: pp. 738
- POSCAR: pp. 739

440
AlB4Mg Structure: AB4C_hP6_191_a_h_b

Prototype : AlB4 Mg
AFLOW prototype label : AB4C_hP6_191_a_h_b
Strukturbericht designation : None
Pearson symbol : hP6
Space group number : 191
Space group symbol : P6/mmm
AFLOW prototype command : aflow --proto=AB4C_hP6_191_a_h_b
--params=a, c/a, z3

• Note that Table I of (Margadonna, 2002) mislabels the (1a) and (1b) Wyckoff positions.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Al
B2 = 1
2 a3 = 1
2 c ẑ (1b) Mg
B3 = 1
3 a1 + 23 a2 + z3 a3 = 1
2 a x̂ + 1
√ a ŷ + z3 c ẑ (4h) B
2 3
B4 = 2
3 a1 + 13 a2 + z3 a3 = 1
2 a x̂ − 1
√ a ŷ + z3 c ẑ (4h) B
2 3

441
 B5 = 2
3 a1 + 13 a2 − z3 a3 = 1
2 a x̂ − 1
√ a ŷ − z3 c ẑ (4h) B
2 3
B6 = 1
3 a1 + 23 a2 − z3 a3 = 1
2 a x̂ + 1
√ a ŷ − z3 c ẑ (4h) B
2 3

References:
- S. Margadonna, K. Prassides, I. Arvanitidis, M. Pissas, G. Papavassiliou, and A. N. Fitch, Crystal structure of the
Mg1−x Al x B2 superconductors near x ≈ 0.5, Phys. Rev. B 66, 014518 (2002), doi:10.1103/PhysRevB.66.014518.

Geometry files:
- CIF: pp. 739
- POSCAR: pp. 739

442
CaCu5 (D2d ) Structure: AB5_hP6_191_a_cg

Prototype : CaCu5
AFLOW prototype label : AB5_hP6_191_a_cg
Strukturbericht designation : D2d
Pearson symbol : hP6
Space group number : 191
Space group symbol : P6/mmm
AFLOW prototype command : aflow --proto=AB5_hP6_191_a_cg
--params=a, c/a

Other compounds with this structure:

• Au5 Sr, Ag3 Al2 La, Ag5 Ba, CePt5 , Co5 Sm, Co5 Tb, Co5 Y, EuZn5 , GdRh5 , Ir5 Nd, LaNi5 , SmZn5 , many others

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

443
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Ca
B2 = 1
3 a1 + 23 a2 = 1
2 a x̂ + 1
√ a ŷ (2c) Cu I
2 3
B3 = 2
3 a1 + 13 a2 = 1 1
2 a x̂ − 2 3 a ŷ
√ (2c) Cu I
√
B4 = 1
2 a1 + 12 a3 = 1
4 a x̂ − 43 a ŷ + 12 c ẑ (3g) Cu II
√
B5 = 1
2 a2 + 12 a3 = 1
4 a x̂ + 43 a ŷ + 12 c ẑ (3g) Cu II
B6 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 12 c ẑ (3g) Cu II

References:
- W. Haucke, Kristallstruktur von CaZn5 und CaCu5 , Z. Anorg. Allg. Chem. 244, 17–22 (1940),
doi:10.1002/zaac.19402440103.

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 645.

Geometry files:
- CIF: pp. 739
- POSCAR: pp. 740

444
Simple Hexagonal Lattice (A f ): A_hP1_191_a

Prototype : γ-HgSn6−10
AFLOW prototype label : A_hP1_191_a
Strukturbericht designation : Af
Pearson symbol : hP1
Space group number : 191
Space group symbol : P6/mmm
AFLOW prototype command : aflow --proto=A_hP1_191_a
--params=a, c/a

Other compounds with this structure:

• Si (metastable) disordered phases of BiIn, CdSn19 , In7 Sb3 , InSb

• Unlike the simple cubic lattice, there are no elements which take this structure as the ground state. There is a metastable
silicon phase with this structure. The prototype state is a mercury-tin alloy. Thus the atom type “M” represents an
average of Hg and Sn atoms.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

445
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) M

References:
- G. V. Raynor and J. A. Lee, The tin-rich intermediate phases in the alloys of tin with cadmium, indium and mercury, Acta
Metallurgica 2, 616–620 (1954), doi:10.1016/0001-6160(54)90197-2.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 3947.

Geometry files:
- CIF: pp. 740
- POSCAR: pp. 740

446
Li3N Structure: A3B_hP4_191_bc_a

Prototype : Li3 N
AFLOW prototype label : A3B_hP4_191_bc_a
Strukturbericht designation : None
Pearson symbol : hP4
Space group number : 191
Space group symbol : P6/mmm
AFLOW prototype command : aflow --proto=A3B_hP4_191_bc_a
--params=a, c/a

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) N
B2 = 1
2 a3 = 1
2 c ẑ (1b) Li I
B3 = 1
3 a1 + 23 a2 = 1
2 a x̂ + 1
√ a ŷ (2c) Li II
2 3
B4 = 2
3 a1 + 13 a2 = 1
2 a x̂ − 1
√ a ŷ (2c) Li II
2 3

447
References:
- D. H. Gregory, P. M. O’Meara, A. G. Gordon, J. P. Hodges, S. Short, and J. D. Jorgensen, Structure of Lithium Nitride and
Transition-Metal-Doped Derivatives, Li3−x−y M x N (M = Ni, Cu): A Powder Neutron Diffraction Study, Chem. Mater. 14,
2063–2070 (2002), doi:10.1021/cm010718t.

Found in:
- P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, N. Melnichenko-Koblyuk, O. Pavlyuk,
I. Savesyuk, S. Stoiko, and L. Sysa, Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag Berlin Heidelberg,
2006). Accessed through the Springer Materials site.

Geometry files:
- CIF: pp. 740
- POSCAR: pp. 741

448
Hexagonal ω (C32) Structure: AB2_hP3_191_a_d

Prototype : AlB2
AFLOW prototype label : AB2_hP3_191_a_d
Strukturbericht designation : C32
Pearson symbol : hP3
Space group number : 191
Space group symbol : P6/mmm
AFLOW prototype command : aflow --proto=AB2_hP3_191_a_d
--params=a, c/a

Other compounds with this structure:

• Ti (metastable), MgB2 , Be2 Hf, CeHg2

• This is the hexagonal ω phase. There is also a trigonal ω (C6) phase. For more details about the ω phase and materials
which form in the ω phase, see (Sikka, 1982). Most ω phase intermetallic alloys are disordered. In this structure the
B-B distance is smaller than the Al-B distance for every c/a ratio. If c/a is small
√ enough the structure looks like a set
of inter-penetrating boron triangular planes and aluminium chains. If c/a = 1/ 3 the Al-Al distance along (001) is the
same as the B-B distance
√ in the plane, and, for that matter, the B-B distance in the (001) direction. This value 0.577
is close to the value 3/8 (≈ 0.612) where the trigonal ω phase can transform to the body-centered cubic (A2) lattice,
which probably explains the close connection between the ω and bcc phases.

449
Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Al
B2 = 1
3 a1 + 23 a2 + 21 a3 = 1
2 a x̂ + 1
√ a ŷ + 21 c ẑ (2d) B
2 3
B3 = 2
3 a1 + 13 a2 + 21 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 c ẑ (2d) B
2 3

References:
- U. Burkhardt, V. Gurin, F. Haarmann, H. Borrmann, W. Schnelle, A. Yaresko, and Y. Grin, On the electronic and
structural properties of aluminum diboride Al0.9 B2 , J. Solid State Chem. 177, 389–394 (2004),
doi:10.1016/j.jssc.2002.12.001.
- S. K. Sikka, Y. K. Vohra, and R. Chidambaram, Omega phase in materials, Prog. Mater. Sci. 27, 245–310 (1982),
doi:10.1016/0079-6425(82)90002-0.

Geometry files:
- CIF: pp. 741
- POSCAR: pp. 741

450
Cu2Te (Ch) Structure: A2B_hP6_191_h_e

Prototype : Cu2 Te
AFLOW prototype label : A2B_hP6_191_h_e
Strukturbericht designation : Ch
Pearson symbol : hP6
Space group number : 191
Space group symbol : P6/mmm
AFLOW prototype command : aflow --proto=A2B_hP6_191_h_e
--params=a, c/a, z1 , z2

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (2e) Te
B2 = −z1 a3 = −z1 c ẑ (2e) Te
B3 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4h) Cu
2 3
B4 = 2
3 a1 + 13 a2 + z2 a3 = 1
2 a x̂ − 1
√ a ŷ + z2 c ẑ (4h) Cu
2 3

451
 B5 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4h) Cu
2 3
B6 = 1
3 a1 + 23 a2 − z2 a3 = 1
2 a x̂ + 1
√ a ŷ − z2 c ẑ (4h) Cu
2 3

References:
- H. Nowotny, Die Kristallstruktur von Cu2 Te, Z. Metallkd. 37, 40–42 (1946).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 3014.

Geometry files:
- CIF: pp. 741
- POSCAR: pp. 742

452
CoSn (B35) Structure: AB_hP6_191_f_ad

Prototype : CoSn
AFLOW prototype label : AB_hP6_191_f_ad
Strukturbericht designation : B35
Pearson symbol : hP6
Space group number : 191
Space group symbol : P6/mmm
AFLOW prototype command : aflow --proto=AB_hP6_191_f_ad
--params=a, c/a

Other compounds with this structure:

• FeGe, PbRh, NTa, PtTl, InNi, OTi2

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

453
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Sn I
B2 = 1
3 a1 + 23 a2 + 21 a3 = 1
2 a x̂ + 1
√ a ŷ + 21 c ẑ (2d) Sn II
2 3
B3 = 2
3 a1 + 13 a2 + 21 a3 = 2 a x̂ − 2 3 a ŷ + 2
1 1
√ 1
c ẑ (2d) Sn II
√
B4 = 1
2 a1 = 1 3
4 a x̂ − 4 a ŷ (3 f ) Co
√
B5 = 1
2 a2 = 4 a x̂ + 4 a ŷ
1 3
(3 f ) Co
B6 = 1
2 a1 + 12 a2 = 1
2 a x̂ (3 f ) Co

References:
- A. K. Larsson, M. Haeberlein, S. Lidin, and U. Schwarz, Single crystal structure refinement and high-pressure properties
of CoSn, J. Alloys Compd. 240, 79–84 (1996), doi:10.1016/0925-8388(95)02189-2.

Geometry files:
- CIF: pp. 742
- POSCAR: pp. 742

454
AsTi (Bi) Structure: AB_hP8_194_ad_f

Prototype : AsTi
AFLOW prototype label : AB_hP8_194_ad_f
Strukturbericht designation : Bi
Pearson symbol : hP8
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB_hP8_194_ad_f
--params=a, c/a, z3

Other compounds with this structure:

• CMo, CSTi2 , CSZr2 , PTi, PZr

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) As I
B2 = 1
2 a3 = 1
2 c ẑ (2a) As I
B3 = 1
3 a1 + 23 a2 + 34 a3 = 1
2 a x̂ + 1
√ a ŷ + 43 c ẑ (2d) As II
2 3
B4 = 2
3 a1 + 13 a2 + 14 a3 = 1
2 a x̂ − 1
√ a ŷ + 41 c ẑ (2d) As II
2 3

455
 B5 = 1
3 a1 + 32 a2 + z3 a3 = 1
2 a x̂ + 1
√ a ŷ + z3 c ẑ (4 f ) Ti
2 3
   
B6 = 2
3 a 1 + 1
3 a2 + 1
2 + z 3 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z3 c ẑ (4 f ) Ti
2 3
B7 = 2
3 a1 + 31 a2 − z3 a3 = 1
2 a x̂ − 1
√ a ŷ − z3 c ẑ (4 f ) Ti
2 3
   
B8 = 3 a1 + 3 a2 + 2 − z3 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z3 c ẑ (4 f ) Ti
2 3

References:
- K. Bachmayer, H. Nowotny, and A. Kohl, Die Struktur von TiAs, Monatsh. Chem. Verw. Tl. 86, 39–43 (1955),
doi:10.1007/BF00899271.

Found in:
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn, pp. 146-149.

Geometry files:
- CIF: pp. 742
- POSCAR: pp. 743

456
Hypothetical Tetrahedrally Bonded Carbon with 3-Member
Rings: A_hP6_194_h

Prototype : C
AFLOW prototype label : A_hP6_194_h
Strukturbericht designation : None
Pearson symbol : hP6
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A_hP6_194_h
--params=a, c/a, x1

• This structure was proposed in (Schultz, 1999) to show that it was energetically possible to form three-member rings in
amorphous sp3 carbon structures.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

457
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
√
B1 = x1 a1 + 2 x1 a2 + 41 a3 = 3
2 x1 a x̂ + 2 x1 a ŷ + 4 c ẑ
3 1
(6h) C
√
B2 = −2 x1 a1 − x1 a2 + 14 a3 = − 32 x1 a x̂ + 2 x1 a ŷ + 4 c ẑ
3 1
(6h) C
√
B3 = x1 a1 − x1 a2 + 14 a3 = − 3 x1 a ŷ + 41 c ẑ (6h) C
√
B4 = −x1 a1 − 2 x1 a2 + 34 a3 = − 32 x1 a x̂ − 2
3
x1 a ŷ + 43 c ẑ (6h) C
√
B5 = 2 x1 a1 + x1 a2 + 34 a3 = 3
2 x1 a x̂ − 23 x1 a ŷ + 34 c ẑ (6h) C
√
B6 = −x1 a1 + x1 a2 + 34 a3 = + 3 x1 a ŷ + 43 c ẑ (6h) C

References:
- P. A. Schultz, K. Leung, and E. B. Stechel, Small rings and amorphous tetrahedral carbon, Phys. Rev. B 59, 733–741
(1999), doi:10.1103/PhysRevB.59.733.

Geometry files:
- CIF: pp. 743
- POSCAR: pp. 743

458
CMo Structure: AB_hP12_194_af_bf

Prototype : CMo
AFLOW prototype label : AB_hP12_194_af_bf
Strukturbericht designation : None
Pearson symbol : hP12
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB_hP12_194_af_bf
--params=a, c/a, z3 , z4

Other compounds with this structure:

• CRe, C2 GeTi3 , C2 SiTi3 , AlC2 Ti3 , others.

• Note that all of the atoms sit on close packed <0001> planes. The stacking sequence may be written:

Atom Mo-II C-II C-I C-II Mo-II Mo-I Mo-II C-II C-I C-II Mo-II Mo-I
Position B C A B C A C B A C B A
Thus the Mo-II atoms and all of the C atoms are always in an fcc-like local environment, while the Mo-I atoms are in
an hcp-like local environment. Like AlN3Ti4, this is a MAX phase. For more information, see (Radovic, 2013).

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) CI

459
 B2 = 1
2 a3 = 1
2 c ẑ (2a) CI
B3 = 1
4 a3 = 1
4 c ẑ (2b) Mo I
B4 = 3
4 a3 = 3
4 c ẑ (2b) Mo I
B5 = 1
3 a1 + 23 a2 + z3 a3 = 1
2 a x̂ + 1
√ a ŷ + z3 c ẑ (4 f ) C II
2 3
   
B6 = 3 a1 + 3 a2 + 2 + z3 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z3 c ẑ (4 f ) C II
2 3
B7 = 2
3 a1 + 13 a2 − z3 a3 = 1
2 a x̂ − 1
√ a ŷ − z3 c ẑ (4 f ) C II
2 3
   
B8 = 3 a1 + 3 a2 + 2 − z3 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z3 c ẑ (4 f ) C II
2 3
B9 = 1
3 a1 + 23 a2 + z4 a3 = 1
2 a x̂ + 1
√ a ŷ + z4 c ẑ (4 f ) Mo II
2 3
   
B10 = 2
3 a 1 + 1
3 a2 + 1
2 + z 4 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z4 c ẑ (4 f ) Mo II
2 3
B11 = 2
3 a1 + 13 a2 − z4 a3 = 1
2 a x̂ − 1
√ a ŷ − z4 c ẑ (4 f ) Mo II
2 3
   
B12 = 3 a1 + 3 a2 + 2 − z4 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z4 c ẑ (4 f ) Mo II
2 3

References:
- H. Nowotny, R. Parthé, R. Kieffer, and F. Benesovsky, Das Dreistoffsystem: Molybdän–Silizium–Kohlenstoff, Monatsh.
Chem. Verw. Tl. 85, 255–272 (1954).
- M. Radovic and M. W. Barsoum, MAX phases: Bridging the gap between metals and ceramics, American Ceramic
Society Bulletin 92, 20–27 (2013).

Geometry files:
- CIF: pp. 743
- POSCAR: pp. 744

460
α-La (A3’) Structure: A_hP4_194_ac

Prototype : α-La
AFLOW prototype label : A_hP4_194_ac
Strukturbericht designation : A3’
Pearson symbol : hP4
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A_hP4_194_ac
--params=a, c/a

Other elements with this structure:

• Pr, Nd, Pm, Ce, Am, Cm, Bk, Cf.

• This crystal is close-packed, with stacking ABACABAC..., as opposed to ABAB... for the hcp (A3) lattice and AB-
CABC... for the fcc (A1) lattice. The (2a) crystallographic sites (the A’s) form a simple hexagonal lattice. The (2c)
sites (the B’s and C’s) form an hcp structure.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

461
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) La I
B2 = 1
2 a3 = 1
2 c ẑ (2a) La I
B3 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) La II
2 3
B4 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) La II
2 3

References:
- F. H. Spedding, J. J. Hanak, and A. H. Daane, High temperature allotropy and thermal expansion of the rare-earth metals,
J. Less-Common Met. 3, 110–124 (1961), doi:10.1016/0022-5088(61)90003-0.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 83-86.

Geometry files:
- CIF: pp. 744
- POSCAR: pp. 744

462
Na3As (D018) Structure: AB3_hP8_194_c_bf

Prototype : Na3 As
AFLOW prototype label : AB3_hP8_194_c_bf
Strukturbericht designation : D018
Pearson symbol : hP8
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB3_hP8_194_c_bf
--params=a, c/a, z3

• (Hafner, 1994) argue that this is not the correct structure for Na3 As. We will keep the D018 designation for this structure,
and add a page for the new Na3 As structure in a future update.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

463
 B1 = 1
4 a3 = 1
4 c ẑ (2b) Na I
B2 = 3
4 a3 = 3
4 c ẑ (2b) Na I
B3 = 1
3 a1 + 23 a2 + 14 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) As
2 3
B4 = 2
3 a1 + 13 a2 + 34 a3 = 2 a x̂ − 2 3 a ŷ + 4 c ẑ
1 1
√ 3
(2c) As
B5 = 1
3 a1 + 32 a2 + z3 a3 = 2 a x̂ + 2 3 a ŷ + z3 c ẑ
1 1
√ (4 f ) Na II
   
B6 = 3 a1 + 3 a2 + 2 + z3 a3
2 1 1
= 1
2 a x̂ − √ 1
a ŷ + 21 + z3 c ẑ (4 f ) Na II
2 3
B7 = 2
3 a1 + 31 a2 − z3 a3 = 1 1
2 a x̂ − 2 3 a ŷ − z3 c ẑ
√ (4 f ) Na II
   
B8 = 1
3 a 1 + 2
3 a2 + 1
2 − z 3 a3 = 1
2 a x̂ + √ 1
a ŷ + 21 − z3 c ẑ (4 f ) Na II
2 3

References:
- P. Hafner and K.-J. Range, Na3As revisited: high-pressure synthesis of single crystals and structure refinement, J. Alloys
Compd. 216, 7–10 (1994), doi:10.1016/0925-8388(94)91033-2.
- G. Brauer and E. Zintl, Konstitution von Phosphiden, Arseniden, Antimoniden und Wismutiden des Lithiums, Natriums
und Kaliums, Zeitschrift für Physikalische Chemie 37B, 323–352 (1937).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1187.

Geometry files:
- CIF: pp. 744
- POSCAR: pp. 745

464
CaIn2 Structure: AB2_hP6_194_b_f

Prototype : CaIn2
AFLOW prototype label : AB2_hP6_194_b_f
Strukturbericht designation : None
Pearson symbol : hP6
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB2_hP6_194_b_f
--params=a, c/a, z2

• When z2 = 0 this reduces to the AlB2 (C32), aka the hexagonal ω phase.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a3 = 1
4 c ẑ (2b) Ca

465
 B2 = 3
4 a3 = 3
4 c ẑ (2b) Ca
B3 = 1
3 a1 + 32 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4 f ) In
2 3
   
B4 = 2
3 a 1 + 1
3 a2 + 1
2 + z 2 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (4 f ) In
2 3
B5 = 2
3 a1 + 31 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4 f ) In
2 3
   
B6 = 3 a1 + 3 a2 + 2 − z2 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z2 c ẑ (4 f ) In
2 3

References:
- A. Iandelli, MX2 -Verbindungen der Erdalkali- und Seltenen Erdmetalle mit Gallium, Indium und Thallium, Z. Anorg.
Allg. Chem. 330, 221–232 (1964), doi:10.1002/zaac.19643300315.

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 499-501.

Geometry files:
- CIF: pp. 745
- POSCAR: pp. 745

466
BN (Bk ) Structure: AB_hP4_194_c_d

Prototype : BN
AFLOW prototype label : AB_hP4_194_c_d
Strukturbericht designation : Bk
Pearson symbol : hP4
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB_hP4_194_c_d
--params=a, c/a

Other compounds with this structure:

• ZnO nanowires

• This is the corrected boron nitride structure found by (Pease, 1950) and (Pease, 1952). See further discussion on the
B12 page.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) B
2 3
B2 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) B
2 3

467
 B3 = 1
3 a1 + 23 a2 + 43 a3 = 1
2 a x̂ + 1
√ a ŷ + 43 c ẑ (2d) N
2 3
B4 = 2
3 a1 + 13 a2 + 41 a3 = 1
2 a x̂ − 1
√ a ŷ + 41 c ẑ (2d) N
2 3

References:
- R. S. Pease, An X-ray study of boron nitride, Acta Cryst. 5, 356–361 (1952), doi:10.1107/S0365110X52001064.
- R. S. Pease, Crystal Structure of Boron Nitride, Nature 165, 722–723 (1950), doi:10.1038/165722b0.

Found in:
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn, pp. 184-5.

Geometry files:
- CIF: pp. 746
- POSCAR: pp. 746

468
AlCCr2 Structure: ABC2_hP8_194_d_a_f

Prototype : AlCCr2
AFLOW prototype label : ABC2_hP8_194_d_a_f
Strukturbericht designation : None
Pearson symbol : hP8
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=ABC2_hP8_194_d_a_f
--params=a, c/a, z3

Other compounds with this structure:

• Cr2 GaN, CeGeLi2 , AlCNb2 , AlCTi2 , AlNTi2 , AsCNb2 , CCrGe2 , AlCV2 , many others.

• Note that all of the atoms sit on close-packed <0001> planes. The stacking sequence may be written:

Atom Cr C Cr Al Cr C Cr Al
Position B A C B C A B C

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) C

469
 B2 = 1
2 a3 = 1
2 c ẑ (2a) C
B3 = 1
3 a1 + 23 a2 + 34 a3 = 1
2 a x̂ + 1
√ a ŷ + 43 c ẑ (2d) Al
2 3
B4 = 2
3 a1 + 13 a2 + 14 a3 = 2 a x̂ − 2 3 a ŷ + 4 c ẑ
1 1
√ 1
(2d) Al
B5 = 1
3 a1 + 32 a2 + z3 a3 = 2 a x̂ + 2 3 a ŷ + z3 c ẑ
1 1
√ (4 f ) Cr
   
B6 = 3 a1 + 3 a2 + 2 + z3 a3
2 1 1
= 1
2 a x̂ − √ 1
a ŷ + 21 + z3 c ẑ (4 f ) Cr
2 3
B7 = 2
3 a1 + 31 a2 − z3 a3 = 1 1
2 a x̂ − 2 3 a ŷ − z3 c ẑ
√ (4 f ) Cr
   
B8 = 1
3 a 1 + 2
3 a2 + 1
2 − z 3 a3 = 1
2 a x̂ + √ 1
a ŷ + 21 − z3 c ẑ (4 f ) Cr
2 3

References:
- W. Jeitschko, H. Nowotny, and F. Benesovsky, Kohlenstoffhaltige ternäre Verbindungen (H-Phase), Monatsh. Chem.
Verw. Tl. 94, 672–676 (1963), doi:10.1007/BF00913068.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 677.

Geometry files:
- CIF: pp. 746
- POSCAR: pp. 746

470
Ni3Sn (D019) Structure: A3B_hP8_194_h_c

Prototype : Ni3 Sn
AFLOW prototype label : A3B_hP8_194_h_c
Strukturbericht designation : D019
Pearson symbol : hP8
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A3B_hP8_194_h_c
--params=a, c/a, x2

Other compounds with this structure:

• Ti3 Sn, Ti3 Al, Mn3 Sn, Cd3 Mg, Mg3 In, Hg3 Y

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

471
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ +1
√ a ŷ + 41 c ẑ (2c) Sn
2 3
B2 = 2
3 a1 + 13 a2 + 43 a3 = 2 a x̂ − 2 3 a ŷ + 4 c ẑ
1 1
√ 3
(2c) Sn
√
B3 = x2 a1 + 2 x2 a2 + 14 a3 = 2 x2 a x̂ + 2 x2 a ŷ + 4 c ẑ
3 3 1
(6h) Ni
√
B4 = −2 x2 a1 − x2 a2 + 14 a3 = − 32 x2 a x̂ + 23 x2 a ŷ + 41 c ẑ (6h) Ni
√
B5 = x2 a1 − x2 a2 + 14 a3 = − 3 x2 a ŷ + 41 c ẑ (6h) Ni
√
B6 = −x2 a1 − 2 x2 a2 + 34 a3 = − 32 x2 a x̂ − 2
3
x2 a ŷ + 43 c ẑ (6h) Ni
√
B7 = 2 x2 a1 + x2 a2 + 34 a3 = 3
2 x2 a x̂ − 23 x2 a ŷ + 34 c ẑ (6h) Ni
√
B8 = −x2 a1 + x2 a2 + 34 a3 = + 3 x2 a ŷ + 43 c ẑ (6h) Ni

References:
- A. L. Lyubimtsev, A. I. Baranov, A. Fischer, L. Kloo, and B. A. Popovkin, The structure and bonding of Ni3 Sn, J. Alloys
Compd. 340, 167–172 (2002), doi:10.1016/S0925-8388(02)00047-6.

Geometry files:
- CIF: pp. 747
- POSCAR: pp. 747

472
Hexagonal Graphite (A9) Crystal Structure: A_hP4_194_bc

Prototype : C
AFLOW prototype label : A_hP4_194_bc
Strukturbericht designation : A9
Pearson symbol : hP4
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A_hP4_194_bc
--params=a, c/a

Other compounds with this structure:

• LiB

• According to (Wyckoff, 1963), hexagonal graphite may be either flat, space group P63 /mmc (#194) or buckled, space
group P63 mc (#186). If it is buckled, the buckling parameter is small, less than 1/20 of the “c” parameter of the
hexagonal unit cell. We will assign the A9 Strukturbericht designation to the unbuckled structure. Experimentally, a
rhombohedral (R3̄m) graphite structure is also observed.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

473
 B1 = 1
4 a3 = 1
4 c ẑ (2b) CI
B2 = 3
4 a3 = 3
4 c ẑ (2b) CI
B3 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) C II
2 3
B4 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) C II
2 3

References:
- P. Trucano and R. Chen, Structure of graphite by neutron diffraction, Nature 258, 136–137 (1975), doi:10.1038/258136a0.
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 747
- POSCAR: pp. 747

474
Molybdenite (MoS2, C7) Structure: AB2_hP6_194_c_f

Prototype : MoS2
AFLOW prototype label : AB2_hP6_194_c_f
Strukturbericht designation : C7
Pearson symbol : hP6
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB2_hP6_194_c_f
--params=a, c/a, z2

Other compounds with this structure:

• AlS6 Ta3 , CdS2 Ta, BPt2 , MoSe2 , MoTe2 , NbSe2 , S2 Ta, S2 W, Se2 Ta, Se2 W, Te2 W, many more.

• Note that the stacking here is BABABA, where the layers in bold text are the Mo atoms.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 23 a2 + 14 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) Mo
2 3
B2 = 2
3 a1 + 13 a2 + 34 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) Mo
2 3
B3 = 1
3 a1 + 32 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4 f ) S
2 3

475
    
B4 = 2
3 a1 + 13 a2 + 1
2 + z2 a3 = 1
2 a x̂ − 1
√ a ŷ + 1
2 + z2 c ẑ (4 f ) S
2 3
B5 = a1 + 31 a2 − z2 a3
2
3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4 f ) S
2 3
   
B6 = 3 a1 + 3 a2 + 2 − z2 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z2 c ẑ (4 f ) S
2 3

References:
- B. Schönfeld, J. J. Huang, and S. C. Moss, Anisotropic Mean-Square Displacements (MSD) in single Crystals of 2H- and
3R-MoS2 , Acta Crystallogr. Sect. B Struct. Sci. 39, 404–407 (1983), doi:10.1107/S0108768183002645.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 748
- POSCAR: pp. 748

476
W2B5 (D8h) Structure: A5B2_hP14_194_abdf_f

Prototype : W2 B5
AFLOW prototype label : A5B2_hP14_194_abdf_f
Strukturbericht designation : D8h
Pearson symbol : hP14
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A5B2_hP14_194_abdf_f
--params=a, c/a, z4 , z5

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) BI
B2 = 1
2 a3 = 1
2 c ẑ (2a) BI
B3 = 1
4 a3 = 1
4 c ẑ (2b) B II
B4 = 3
4 a3 = 3
4 c ẑ (2b) B II
B5 = 1
3 a1 + 23 a2 + 34 a3 = 1
2 a x̂ + 1
√ a ŷ + 34 c ẑ (2d) B III
2 3
B6 = 2
3 a1 + 13 a2 + 14 a3 = 2 a x̂ − 2 3 a ŷ + 4 c ẑ
1 1
√ 1
(2d) B III
B7 = 1
3 a1 + 23 a2 + z4 a3 = 2 a x̂ + 2 3 a ŷ + z4 c ẑ
1 1
√ (4 f ) B IV
   
B8 = 2
3 a 1 + 1
3 a2 + 1
2 + z 4 a3 = 1
2 a x̂ − 1
√ a ŷ + 1
2 + z4 c ẑ (4 f ) B IV
2 3
B9 = 2
3 a1 + 13 a2 − z4 a3 = 1
2 a x̂ − 1
√ a ŷ − z4 c ẑ (4 f ) B IV
2 3

477
    
B10 = 1
3 a1 + 23 a2 + 1
2 − z4 a3 = 1
2 a x̂ + 1
√ a ŷ + 1
2 − z4 c ẑ (4 f ) B IV
2 3
B11 = a1 + 23 a2 + z5 a3
1
3 = 1
2 a x̂ + 1
√ a ŷ + z5 c ẑ (4 f ) W
2 3
   
B12 = 3 a1 + 3 a2 + 2 + z5 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z5 c ẑ (4 f ) W
2 3
B13 = a1 + 13 a2 − z5 a3
2
3 = 1
2 a x̂ − 1
√ a ŷ − z5 c ẑ (4 f ) W
2 3
   
B14 = 3 a1 + 3 a2 + 2 − z5 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z5 c ẑ (4 f ) W
2 3

References:
- R. Kiessling, The Crystal Structures of Molybdenum and Tungsten Borides, Acta Chem. Scand. 1, 893–916 (1947),
doi:10.3891/acta.chem.scand.01-0893.

Found in:
- R. W. G. Wyckoff, Crystal Structures Vol. 2, Inorganic Compounds RXn, RnMX2, RnMX3 (Wiley, 1964), 2nd edn, pp.
188-189.

Geometry files:
- CIF: pp. 748
- POSCAR: pp. 748

478
MgZn2 Hexagonal Laves (C14) Structure: AB2_hP12_194_f_ah

Prototype : MgZn2
AFLOW prototype label : AB2_hP12_194_f_ah
Strukturbericht designation : C14
Pearson symbol : hP12
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB2_hP12_194_f_ah
--params=a, c/a, z2 , x3

Other compounds with this structure:

• CaMg2 , ZrRe2 , KNa2 , TaFe2 , NbMn2 , UNi2

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

479
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Zn I
B2 = 1
2 a3 = 1
2 c ẑ (2a) Zn I
B3 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4 f ) Mg
2 3
   
B4 = 3 a1 + 3 a2 + 2 + z2 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (4 f ) Mg
2 3
B5 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4 f ) Mg
2 3
   
B6 = 3 a1 + 3 a2 + 2 − z2 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z2 c ẑ (4 f ) Mg
2 3 √
B7 = x3 a1 + 2 x3 a2 + 14 a3 = 3
2 x3 a x̂ + 2 x3 a ŷ + 4 c ẑ
3 1
(6h) Zn II
√
B8 = −2 x3 a1 − x3 a2 + 14 a3 = − 32 x3 a x̂ + 2 x3 a ŷ + 4 c ẑ
3 1
(6h) Zn II
√
B9 = x3 a1 − x3 a2 + 41 a3 = − 3 x3 a ŷ + 14 c ẑ (6h) Zn II
√
B10 = −x3 a1 − 2 x3 a2 + 34 a3 = − 32 x3 a x̂ − 2
3
x3 a ŷ + 34 c ẑ (6h) Zn II
√
B11 = 2 x3 a1 + x3 a2 + 43 a3 = 3
2 x3 a x̂ − 23 x3 a ŷ + 43 c ẑ (6h) Zn II
√
B12 = −x3 a1 + x3 a2 + 34 a3 = + 3 x3 a ŷ + 34 c ẑ (6h) Zn II

References:
- T. Ohba, Y. Kitano, and Y. Komura, The charge-density study of the Laves phases, MgZn2 and MgCu2 , Acta
Crystallographic C 40, 1–5 (1984), doi:10.1107/S0108270184002791.

Geometry files:
- CIF: pp. 749
- POSCAR: pp. 749

480
LiBC Structure: ABC_hP6_194_c_d_a

Prototype : LiBC
AFLOW prototype label : ABC_hP6_194_c_d_a
Strukturbericht designation : None
Pearson symbol : hP6
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=ABC_hP6_194_c_d_a
--params=a, c/a

Other compounds with this structure:

• ZrBeSi

• This is the parent structure of the Li1−x BC Structure

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Li
B2 = 1
2 a3 = 1
2 c ẑ (2a) Li

481
 B3 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) B
2 3
B4 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) B
2 3
B5 = 1
3 a1 + 23 a2 + 43 a3 = 1
2 a x̂ + 1
√ a ŷ + 43 c ẑ (2d) C
2 3
B6 = 2
3 a1 + 13 a2 + 41 a3 = 1
2 a x̂ − 1
√ a ŷ + 41 c ẑ (2d) C
2 3

References:
- M. Wörle, R. Nesper, G. Mair, M. Schwarz, and H. G. Von Schnering, LiBC – ein vollständig interkalierter
Heterographit, Z. Anorg. Allg. Chem. 621, 1153–1159 (1995), doi:10.1002/zaac.19956210707.

Geometry files:
- CIF: pp. 749
- POSCAR: pp. 750

482
Lonsdaleite (Hexagonal Diamond) Structure: A_hP4_194_f

Prototype : C
AFLOW prototype label : A_hP4_194_f
Strukturbericht designation : None
Pearson symbol : hP4
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A_hP4_194_f
--params=a, c/a, z1

Other elements with this structure:

• Si (Hexagonal)

• Hexagonal diamond was named lonsdaleite in honor of Kathleen Lonsdale. This is related to the hcp (A3) lattice in the
same way that diamond (A4) is related to the fcc lattice (A1). It can also be obtained from wurtzite (B4) by replacing
both the Zn and S atoms by carbon. The “ideal” structure, √ where the nearest-neighbor environment of each atom is the
same as in diamond, is achieved when we take c/a = 8/3 and z1 = 1/16. Alternatively, we can take z1 = 3/16, in
which case the origin is at the center of a C-C bond aligned in the [0001] direction. When z1 = 0 this structure becomes
a set of graphitic sheets, but not true hexagonal graphite (A9).

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

483
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 32 a2 + z1 a3 = 1
2 a x̂ + 1
√ a ŷ + z1 c ẑ (4 f ) C
2 3
   
B2 = 2
3 a 1 + 1
3 a2 + 1
2 + z 1 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z1 c ẑ (4 f ) C
2 3
B3 = 2
3 a1 + 31 a2 − z1 a3 = 1
2 a x̂ − 1
√ a ŷ − z1 c ẑ (4 f ) C
2 3
   
B4 = 3 a1 + 3 a2 + 2 − z1 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z1 c ẑ (4 f ) C
2 3

References:
- A. Yoshiasa, Y. Murai, O. Ohtaka, and T. Katsura, Detailed Structures of Hexagonal Diamond (lonsdaleite) and
Wurtzite-type BN, Jpn. J. Appl. Phys 42, 1694–1704 (2003), doi:10.1143/JJAP.42.1694.

Geometry files:
- CIF: pp. 750
- POSCAR: pp. 750

484
Ni2In (B82) Structure: AB2_hP6_194_c_ad

Prototype : Ni2 In
AFLOW prototype label : AB2_hP6_194_c_ad
Strukturbericht designation : B82
Pearson symbol : hP6
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB2_hP6_194_c_ad
--params=a, c/a

Other compounds with this structure:

• AgAsBa, BeSiZr, CuKSe, LiBC, Fe2 Sn, GaMnPt, more

• Replacing the Ni-II atoms with In transforms the crystal into the C32 (hexagonal ω) phase.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

485
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ni I
B2 = 1
2 a3 = 1
2 c ẑ (2a) Ni I
B3 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) In
2 3
B4 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) In
2 3
B5 = 1
3 a1 + 23 a2 + 43 a3 = 1
2 a x̂ + 1
√ a ŷ + 43 c ẑ (2d) Ni II
2 3
B6 = 2
3 a1 + 13 a2 + 41 a3 = 1
2 a x̂ − 1
√ a ŷ + 41 c ẑ (2d) Ni II
2 3

References:
- M. Ellner, Über die kristallchemischen parameter der Ni-, Co- und Fe-haltigen phasen vom NiAs-Typ, J. Less-Common
Met. 48, 21–52 (1976), doi:10.1016/0022-5088(76)90231-9.

Found in:
- P. Villars, K. Cenzual, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, V. Kuprysyuk, I. Savesyuk, and R. Zaremba,
Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag GmbH, Heidelberg, 2012). Accessed through the
Springer Materials site.

Geometry files:
- CIF: pp. 750
- POSCAR: pp. 751

486
AlN3Ti4 Structure: AB3C4_hP16_194_c_af_ef

Prototype : AlN3 Ti4

AFLOW prototype label : AB3C4_hP16_194_c_af_ef
Strukturbericht designation : None
Pearson symbol : hP16
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB3C4_hP16_194_c_af_ef
--params=a, c/a, z3 , z4 , z5

• This is a so-called MAX phase. For more information, see (Radovic, 2013).

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) NI
B2 = 1
2 a3 = 1
2 c ẑ (2a) NI
B3 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) Al
2 3
B4 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) Al
2 3
B5 = z3 a3 = z3 c ẑ (4e) Ti I
   
B6 = 1
2 + z3 a3 = 1
2 + z3 c ẑ (4e) Ti I
B7 = −z3 a3 = −z3 c ẑ (4e) Ti I
   
B8 = 1
2 − z3 a3 = 1
2 − z3 c ẑ (4e) Ti I
B9 = 1
3 a1 + 23 a2 + z4 a3 = 1
2 a x̂ + 1
√ a ŷ + z4 c ẑ (4 f ) N II
2 3

487
    
B10 = 2
3 a1 + 13 a2 + 1
2 + z4 a3 = 1
2 a x̂ − 1
√ a ŷ + 1
2 + z4 c ẑ (4 f ) N II
2 3
B11 = 2
3 a1+ 13 a2 − z4 a3 = 1
2 a x̂ − 1
√ a ŷ − z4 c ẑ (4 f ) N II
2 3
   
B12 = 3 a1 + 3 a2 + 2 − z4 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z4 c ẑ (4 f ) N II
2 3
B1 3 = 1
3 a1+ 23 a2 + z5 a3 = 1
2 a x̂ + 1
√ a ŷ + z5 c ẑ (4 f ) Ti II
2 3
   
B14 = 3 a1 + 3 a2 + 2 + z5 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z5 c ẑ (4 f ) Ti II
2 3
B15 = 2
3 a1 + 13 a2 − z5 a3 = 1
2 a x̂ − 1
√ a ŷ − z5 c ẑ (4 f ) Ti II
2 3
   
B16 = 1
3 a 1 + 2
3 a2 + 1
2 − z 5 a3 = 1
2 a x̂ + 1
√ a ŷ + 21 − z5 c ẑ (4 f ) Ti II
2 3

References:
- M. W. Barsoum, C. J. Rawn, T. El-Raghy, A. T. Procopio, W. D. Porter, H. Wang, and C. R. Hubbard, Thermal Properties
of Ti4 AlN3 , J. Appl. Phys. 87, 8407–8414 (2000), doi:10.1063/1.373555.
- M. Radovic and M. W. Barsoum, MAX phases: Bridging the gap between metals and ceramics, American Ceramic
Society Bulletin 92, 20–27 (2013).

Geometry files:
- CIF: pp. 751
- POSCAR: pp. 751

488
Hexagonal Close Packed (Mg, A3) Structure: A_hP2_194_c

Prototype : Mg
AFLOW prototype label : A_hP2_194_c
Strukturbericht designation : A3
Pearson symbol : hP2
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A_hP2_194_c
--params=a, c/a

Other elements with this structure:

• Be, Sc, Ti, Co, Zn, Y, Zr, Tc, Ru, Cd, Gd, Tb, Dy, Ho, Er, Tm, Lu, Hf, Re, Os, Tl

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) Mg
2 3
B2 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) Mg
2 3

489
References:
- F. W. von Batchelder and R. F. Raeuchle, Lattice Constants and Brillouin Zone Overlap in Dilute Magnesium Alloys,
Phys. Rev. 105, 59–61 (1957), doi:10.1103/PhysRev.105.59.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 39-40.

Geometry files:
- CIF: pp. 751
- POSCAR: pp. 752

490
MgNi2 Hexagonal Laves (C36) Structure:
AB2_hP24_194_ef_fgh

Prototype : MgNi2
AFLOW prototype label : AB2_hP24_194_ef_fgh
Strukturbericht designation : C36
Pearson symbol : hP24
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB2_hP24_194_ef_fgh
--params=a, c/a, z1 , z2 , z3 , x5

Other compounds with this structure:

• NbZn2 , ScFe2 , ThMg2 , HfCr2 , UPt2

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = z1 a3 = z1 c ẑ (4e) Mg I
B2 = −z1 a3 = −z1 c ẑ (4e) Mg I
   
B3 = 2 + z1 a3
1
= 2 + z1 c ẑ
1
(4e) Mg I

491
    
B4 = 1
2 − z1 a3 = 1
2 − z1 c ẑ (4e) Mg I
B5 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4 f ) Mg II
2 3
   
B6 = 2
3 a 1 + 1
3 a2 + 1
2 + z 2 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (4 f ) Mg II
2 3
B7 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4 f ) Mg II
2 3
   
B8 = 3 a1 + 3 a2 + 2 − z2 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z2 c ẑ (4 f ) Mg II
2 3
B9 = 1
3 a1 + 23 a2 + z3 a3 = 1
2 a x̂ + 1
√ a ŷ + z3 c ẑ (4 f ) Ni I
2 3
   
B10 = 2
3 a 1 + 1
3 a2 + 1
2 + z 3 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z3 c ẑ (4 f ) Ni I
2 3
B11 = 2
3 a1 + 13 a2 − z3 a3 = 1
2 a x̂ − 1
√ a ŷ − z3 c ẑ (4 f ) Ni I
2 3
   
B12 = 3 a1 + 3 a2 + 2 − z3 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z3 c ẑ (4 f ) Ni I
2 3 √
B13 = 1
2 a1 = 1
4 a x̂ − 4
3
a ŷ (6g) Ni II
√
B14 = 1
2 a2 = 1
4 a x̂ + 4
3
a ŷ (6g) Ni II
B15 = 1
2 a1 + 12 a2 = 1
2 a x̂ (6g) Ni II
√
B16 = 1
2 a1 + 12 a3 = 1
4 a x̂ − 4
3
a ŷ + 21 c ẑ (6g) Ni II
√
B17 = 1
2 a2 + 12 a3 = 1
4 a x̂ + 4
3
a ŷ + 21 c ẑ (6g) Ni II
B18 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 21 c ẑ (6g) Ni II
√
B19 = x5 a1 + 2 x5 a2 + 14 a3 = 3
2 x5 a x̂ + 2 x5 a ŷ + 4 c ẑ
3 1
(6h) Ni III
√
B20 = −2 x5 a1 − x5 a2 + 14 a3 = − 32 x5 a x̂ + 2 x5 a ŷ + 4 c ẑ
3 1
(6h) Ni III
√
B21 = x5 a1 − x5 a2 + 41 a3 = − 3 x5 a ŷ + 14 c ẑ (6h) Ni III
√
B22 = −x5 a1 − 2 x5 a2 + 34 a3 = − 32 x5 a x̂ − 2
3
x5 a ŷ + 34 c ẑ (6h) Ni III
√
B23 = 2 x5 a1 + x5 a2 + 43 a3 = 3
2 x5 a x̂ − 23 x5 a ŷ + 43 c ẑ (6h) Ni III
√
B24 = −x5 a1 + x5 a2 + 34 a3 = + 3 x5 a ŷ + 34 c ẑ (6h) Ni III

References:
- Y. Komura and K. Tokunaga, Structural studies of stacking variants in Mg-base Friauf-Laves phases, Acta Crystallogr.
Sect. B Struct. Sci. 36, 1548–1554 (1980), doi:10.1107/S0567740880006565.

Geometry files:
- CIF: pp. 752
- POSCAR: pp. 752

492
Covellite (CuS, B18) Structure: AB_hP12_194_df_ce

Prototype : CuS
AFLOW prototype label : AB_hP12_194_df_ce
Strukturbericht designation : B18
Pearson symbol : hP12
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB_hP12_194_df_ce
--params=a, c/a, z3 , z4

Other compounds with this structure:

• CuSe

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 23 a2 + 14 a3 = 1
2 a x̂ + 1
√ a ŷ + 14 c ẑ (2c) SI
2 3
B2 = 2
3 a1 + 13 a2 + 34 a3 = 1
2 a x̂ − 1
√ a ŷ + 34 c ẑ (2c) SI
2 3
B3 = 1
3 a1 + 23 a2 + 34 a3 = 1
2 a x̂ + 1
√ a ŷ + 34 c ẑ (2d) Cu I
2 3
B4 = 2
3 a1 + 13 a2 + 14 a3 = 1
2 a x̂ − 1
√ a ŷ + 14 c ẑ (2d) Cu I
2 3
B5 = z3 a3 = z3 c ẑ (4e) S II

493
 B6 = −z3 a3 = −z3 c ẑ (4e) S II
   
B7 = 1
2 + z3 a3 = 1
2 + z 3 c ẑ (4e) S II
   
B8 = 1
2 − z3 a3 = 1
2 − z3 c ẑ (4e) S II
B9 = 1
3 a1 + 23 a2 + z4 a3 = 1
2 a x̂ + 1
√ a ŷ + z4 c ẑ (4 f ) Cu II
2 3
   
B10 = 3 a1 + 3 a2 + 2 + z4 a3
2 1 1
= 1
2 a x̂ − 1
√ a ŷ + 21 + z4 c ẑ (4 f ) Cu II
2 3
B11 = 2
3 a1 + 13 a2 − z4 a3 = 1
2 a x̂ − 1
√ a ŷ − z4 c ẑ (4 f ) Cu II
2 3
   
B12 = 3 a1 + 3 a2 + 2 − z4 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z4 c ẑ (4 f ) Cu II
2 3

References:
- M. Ohmasa, M. Suzuki, and Y. Takéuchi, A refinement of the crystal structure of covellite, CuS, Mineralogical Journal 8,
311–319 (1977), doi:10.2465/minerj.8.311.

Geometry files:
- CIF: pp. 752
- POSCAR: pp. 753

494
NiAs (B81) Structure: AB_hP4_194_c_a

Prototype : NiAs
AFLOW prototype label : AB_hP4_194_c_a
Strukturbericht designation : B81
Pearson symbol : hP4
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=AB_hP4_194_c_a
--params=a, c/a

Other compounds with this structure:

• AuSn, CoTe, CrSe, CuSn, FeS, IrS, MnAs, NiSn, PdSb, PtB, RhSn, VP, ZrTe

• Note that the stacking is ABACABAC, with the Ni atoms on the A sites and As on B and C. The environment of the Ni
atoms is fcc-like, and the environment of the As atoms is hcp-like.

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:

495
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Ni
B2 = 1
2 a3 = 1
2 c ẑ (2a) Ni
B3 = 1
3 a1 + 23 a2 + 41 a3 = 1
2 a x̂ + 1
√ a ŷ + 41 c ẑ (2c) As
2 3
B4 = 2
3 a1 + 13 a2 + 43 a3 = 1
2 a x̂ − 1
√ a ŷ + 43 c ẑ (2c) As
2 3

References:
- P. Brand and J. Briest, Das quasi-binäre System NiAs–Ni1.5 Sn, Z. Anorg. Allg. Chem. 337, 209–213 (1965),
doi:10.1002/zaac.19653370314.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1192.

Geometry files:
- CIF: pp. 753
- POSCAR: pp. 753

496
β-Tridymite (SiO2) Structure (C10): A2B_hP12_194_cg_f

Prototype : SiO2
AFLOW prototype label : A2B_hP12_194_cg_f
Strukturbericht designation : C10
Pearson symbol : hP12
Space group number : 194
Space group symbol : P63 /mmc
AFLOW prototype command : aflow --proto=A2B_hP12_194_cg_f
--params=a, c/a, z2

Hexagonal primitive vectors:

√
a1 = 1
2 a x̂ − 2
3
a ŷ
√
a2 = 1
2 a x̂ + 2
3
a ŷ
a3 = c ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
3 a1 + 23 a2 + 14 a3 = 1
2 a x̂ + 1
√ a ŷ + 14 c ẑ (2c) OI
2 3
B2 = 2
3 a1 + 13 a2 + 34 a3 = 1
2 a x̂ − 1
√ a ŷ + 34 c ẑ (2c) OI
2 3

497
 B3 = 1
3 a1 + 23 a2 + z2 a3 = 1
2 a x̂ + 1
√ a ŷ + z2 c ẑ (4 f ) Si
2 3
   
B4 = 2
3 a 1 + 1
3 a2 + 1
2 + z 2 a3 = 1
2 a x̂ − 1
√ a ŷ + 21 + z2 c ẑ (4 f ) Si
2 3
B5 = 2
3 a1 + 13 a2 − z2 a3 = 1
2 a x̂ − 1
√ a ŷ − z2 c ẑ (4 f ) Si
2 3
   
B6 = 3 a1 + 3 a2 + 2 − z2 a3
1 2 1
= 1
2 a x̂ + 1
√ a ŷ + 21 − z2 c ẑ (4 f ) Si
2 3 √
B7 = 1
2 a1 = 1
4 a x̂ − 4
3
a ŷ (6g) O II
√
B8 = 1
2 a2 = 1
4 a x̂ + 4
3
a ŷ (6g) O II
B9 = 1
2 a1 + 12 a2 = 1
2 a x̂ (6g) O II
√
B10 = 1
2 a1 + 12 a3 = 1
4 a x̂ − 4
3
a ŷ + 21 c ẑ (6g) O II
√
B11 = 1
2 a2 + 12 a3 = 1
4 a x̂ + 4
3
a ŷ + 21 c ẑ (6g) O II
B12 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 21 c ẑ (6g) O II

References:
- K. Kihara, Thermal change in unit-cell dimensions, and a hexagonal structure of tridymite, Zeitschrift für
Kristallographie 148, 237–253 (1978), doi:10.1524/zkri.1978.148.3-4.237.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4759.

Geometry files:
- CIF: pp. 753
- POSCAR: pp. 754

498
Ga4Ni Structure: A4B_cI40_197_cde_c

Prototype : Ga4 Ni
AFLOW prototype label : A4B_cI40_197_cde_c
Strukturbericht designation : None
Pearson symbol : cI40
Space group number : 197
Space group symbol : I23
AFLOW prototype command : aflow --proto=A4B_cI40_197_cde_c
--params=a, x1 , x2 , x3 , x4

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 2x1 a1 + 2x1 a2 + 2x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (8c) Ga I
B2 = −2x1 a3 = −x1 a x̂ − x1 a ŷ + x1 a ẑ (8c) Ga I
B3 = −2x1 a2 = −x1 a x̂ + x1 a ŷ − x1 a ẑ (8c) Ga I
B4 = −2x1 a1 = x1 a x̂ − x1 a ŷ − x1 a ẑ (8c) Ga I

499
 B5 = 2x2 a1 + 2x2 a2 + 2x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (8c) Ni
B6 = −2x2 a3 = −x2 a x̂ − x2 a ŷ + x2 a ẑ (8c) Ni
B7 = −2x2 a2 = −x2 a x̂ + x2 a ŷ − x2 a ẑ (8c) Ni
B8 = −2x2 a1 = x2 a x̂ − x2 a ŷ − x2 a ẑ (8c) Ni
B9 = x3 a2 + x3 a3 = x3 a x̂ (12d) Ga II
B10 = x3 a1 + x3 a3 = x3 a ŷ (12d) Ga II
B11 = x3 a1 + x3 a2 = x3 a ẑ (12d) Ga II
B12 = −x3 a2 − x3 a3 = −x3 a x̂ (12d) Ga II
B13 = −x3 a1 − x3 a3 = −x3 a ŷ (12d) Ga II
B14 = −x3 a1 − x3 a2 = −x3 a ẑ (12d) Ga II
 
B15 = 2 a1 + x4 a2 + 2 + x4 a3
1 1
= x4 a x̂ + 21 a ŷ (12e) Ga III
 
B16 = 1
2 + x 4 a1 + 21 a2 + x4 a3 = x4 a ŷ + 12 a ẑ (12e) Ga III
 
B17 = x4 a1 + 21 + x4 a2 + 12 a3 = 1
2 a x̂ + x4 a ẑ (12e) Ga III
 
B18 = 1
2 a1 − x 4 a2 + 1
2 − x4 a3 = −x4 a x̂ + 21 a ŷ (12e) Ga III
 
B19 = 2 − x4 a1 + 2 a2 − x4 a3
1 1
= −x4 a ŷ + 12 a ẑ (12e) Ga III
 
B20 = −x4 a1 + 12 − x4 a2 + 12 a3 = 1
2 a x̂ − x4 a ẑ (12e) Ga III

References:
- L. Jingkui and X. Sishen, The Structure of NiGa4 Crystal – A New Vacancy Controlled γ-Brass Phase, Scientia Sinica,
Series A: Mathematical, Physical, Astronomical and Technical Sciences, English Edition 26, 1305–1313 (1983).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn.

Geometry files:
- CIF: pp. 754
- POSCAR: pp. 754

500
Ullmanite (NiSSb, F01) Structure: ABC_cP12_198_a_a_a

Prototype : NiSSb
AFLOW prototype label : ABC_cP12_198_a_a_a
Strukturbericht designation : F01
Pearson symbol : cP12
Space group number : 198
Space group symbol : P21 3
AFLOW prototype command : aflow --proto=ABC_cP12_198_a_a_a
--params=a, x1 , x2 , x3

Other compounds with this structure:

• AsBaPt, AsPdS, BiIrS, BiRhSe, CaPtSi, CrPtSb, EuPtSi, IrLaSi, IrSbSe, many others

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (4a) Ni
       
B2 = 1
2 − x 1 a1 − x1 a2 + 1
2 + x1 a3 = 1
2 − x 1 a x̂ − x 1 a ŷ + 1
2 + x 1 a ẑ (4a) Ni
       
B3 = −x1 a1 + 12 + x1 a2 + 12 − x1 a3 = −x1 a x̂+ 12 + x1 a ŷ+ 12 − x1 a ẑ (4a) Ni

501
        
B4 = + 1
2 + x1 a1 + 12 − x1 a2 − x1 a3 = + + x1 a x̂ + 21 − x1 a ŷ −
1
2 (4a) Ni
x1 a ẑ
B5 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (4a) S
       
B6 = 2 − x2 a1 − x2 a2 + 2 + x2 a3
1 1
= 2 − x2 a x̂ − x2 a ŷ + 2 + x2 a ẑ
1 1
(4a) S
       
B7 = −x2 a1 + 12 + x2 a2 + 12 − x2 a3 = −x2 a x̂+ 12 + x2 a ŷ+ 12 − x2 a ẑ (4a) S
       
B8 = + 12 + x2 a1 + 12 − x2 a2 − x2 a3 = + 12 + x2 a x̂ + 21 − x2 a ŷ − (4a) S
x2 a ẑ
B9 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (4a) Sb
       
B10 = 1
2 − x 3 a1 − x3 a2 + 1
2 + x3 a3 = 1
2 − x3 a x̂ − x 3 a ŷ + 1
2 + x 3 a ẑ (4a) Sb
       
B11 = −x3 a1 + 21 + x3 a2 + 12 − x3 a3 = −x3 a x̂+ 12 + x3 a ŷ+ 12 − x3 a ẑ (4a) Sb
       
B12 = + 21 + x3 a1 + 12 − x3 a2 − x3 a3 = + 12 + x3 a x̂ + 21 − x3 a ŷ − (4a) Sb
x3 a ẑ

References:
- Y. Takéuchi, The Absolute Structure of Ullmanite, NiSbS, Mineralogical Journal 2, 90–102 (1957),
doi:10.2465/minerj1953.2.90.

Geometry files:
- CIF: pp. 754
- POSCAR: pp. 755

502
Ammonia (NH3, D1) Structure: A3B_cP16_198_b_a

Prototype : NH3
AFLOW prototype label : A3B_cP16_198_b_a
Strukturbericht designation : D1
Pearson symbol : cP16
Space group number : 198
Space group symbol : P21 3
AFLOW prototype command : aflow --proto=A3B_cP16_198_b_a
--params=a, x1 , x2 , y2 , z2

Other compounds with this structure:

• AsH3 , PH3

• The positions of the hydrogen atoms are taken from neutron diffraction data on fully deuterated ND3 .

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (4a) N
       
B2 = 1
2 − x1 a1 − x1 a2 + 12 + x1 a3 = 1
2 − x1 a x̂ − x1 a ŷ + 21 + x1 a ẑ (4a) N

503
        
B3 = −x1 a1 + 12 + x1 a2 + 12 − x1 a3 = −x1 a x̂+ 12 + x1 a ŷ+ 12 − x1 a ẑ (4a) N
       
B4 = + 21 + x1 a1 + 12 − x1 a2 − x1 a3 = + 12 + x1 a x̂ + 21 − x1 a ŷ − (4a) N
x1 a ẑ
B5 = x2 a1 + y2 a2 + z2 a3 = x2 a x̂ + y2 a ŷ + z2 a ẑ (12b) H
       
B6 = 2 − x2 a1 − y2 a2 + 2 + z2 a3
1 1
= 2 − x2 a x̂ − y2 a ŷ + 2 + z2 a ẑ
1 1
(12b) H
       
B7 = −x2 a1 + 21 + y2 a2 + 12 − z2 a3 = −x2 a x̂+ 12 + y2 a ŷ+ 12 − z2 a ẑ (12b) H
       
B8 = + 21 + x2 a1 + 21 − y2 a2 − z2 a3 = + 12 + x2 a x̂+ 21 − y2 a ŷ−z2 a ẑ (12b) H
B9 = z2 a1 + x2 a2 + y2 a3 = z2 a x̂ + x2 a ŷ + y2 a ẑ (12b) H
       
B10 = 2 − z2 a1 − x2 a2 + 2 + y2 a3
1 1
= 2 − z2 a x̂ − x2 a ŷ + 2 + y2 a ẑ
1 1
(12b) H
       
B11 = −z2 a1 + 21 + x2 a2 + 12 − y2 a3 = −z2 a x̂+ 12 + x2 a ŷ+ 12 − y2 a ẑ (12b) H
       
B12 = + 21 + z2 a1 + 12 − x2 a2 − y2 a3 = + 12 + z2 a x̂+ 21 − x2 a ŷ−y2 a ẑ (12b) H
B13 = y2 a1 + z2 a2 + x2 a3 = y2 a x̂ + z2 a ŷ + x2 a ẑ (12b) H
       
B14 = 1
2 − y 2 a1 − z 2 a 2 + 1
2 + x 2 a3 = 1
2 − y 2 a x̂ − z2 a ŷ + 1
2 + x 2 a ẑ (12b) H
       
B15 = −y2 a1 + 21 + z2 a2 + 21 − x2 a3 = −y2 a x̂+ 12 + z2 a ŷ+ 21 − x2 a ẑ (12b) H
       
B16 = + 21 + y2 a1 + 12 − z2 a2 − x2 a3 = + 21 + y2 a x̂+ 21 − z2 a ŷ−x2 a ẑ (12b) H

References:
- R. Boese, N. Niederprüm, D. Bläser, A. Maulitz, M. Y. Antipin, and P. R. Mallinson, Single-Crystal Structure and
Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data, J. Phys. Chem. B 101,
5794–5799 (1997), doi:10.1021/jp970580v.

Geometry files:
- CIF: pp. 755
- POSCAR: pp. 755

504
α-N (P213) Structure: A_cP8_198_2a

Prototype : α-N
AFLOW prototype label : A_cP8_198_2a
Strukturbericht designation : None
Pearson symbol : cP8
Space group number : 198
Space group symbol : P21 3
AFLOW prototype command : aflow --proto=A_cP8_198_2a
--params=a, x1 , x2

• There is considerable controversy about the crystal structure of α-N, as outlined in (Donohue, 1982) pp. 280-285. This
page assumes the non-centrosymmetric P21 3 structure. The other possibility is the Pa3̄ structure, where the N2 dimers
are not centered on an inversion site. (Venables, 1974) makes a convincing case that the ground state is Pa3̄, but we
present both structures. Density Functional Theory calculations show no appreciable difference in energy between the
Pa3̄ and P21 3 structures. (Mehl, 2015)

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (4a) NI
       
B2 = 1
2 − x1 a1 − x1 a2 + 12 + x1 a3 = 1
2 − x1 a x̂ − x1 a ŷ + 21 + x1 a ẑ (4a) NI

505
        
B3 = −x1 a1 + 12 + x1 a2 + 21 − x1 a3 = −x1 a x̂+ 12 + x1 a ŷ+ 21 − x1 a ẑ (4a) NI
       
B4 = + 12 + x1 a1 + 12 − x1 a2 − x1 a3 = + 12 + x1 a x̂+ 12 − x1 a ŷ−x1 a ẑ (4a) NI
B5 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (4a) N II
       
B6 = 1
2 − x 2 a 1 − x 2 a2 + 1
2 + x2 a3 = 1
2 − x 2 a x̂ − x 2 a ŷ + 1
2 + x 2 a ẑ (4a) N II
       
B7 = −x2 a1 + 12 + x2 a2 + 21 − x2 a3 = −x2 a x̂+ 12 + x2 a ŷ+ 21 − x2 a ẑ (4a) N II
       
B8 = + 12 + x2 a1 + 12 − x2 a2 − x2 a3 = + 12 + x2 a x̂+ 12 − x2 a ŷ−x2 a ẑ (4a) N II

References:
- S. J. La Placa and W. C Hamilton, Refinement of the crystal structure of α-N2 , Acta Crystallogr. Sect. B Struct. Sci. 28,
984–985 (1972), doi:10.1107/S0567740872003541.
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982).
- J. A. Venables and C. A. English, Electron diffraction and the structure of α-N2, Acta Crystallogr. Sect. B Struct. Sci. 30,
929–935 (1974), doi:10.1107/S0567740874004067.
- M. J. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, Finding the stable structures of N1−x W x with an ab
initio high-throughput approach, Phys. Rev. B 91, 184110 (2015), doi:10.1103/PhysRevB.91.184110.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 280-285.

Geometry files:
- CIF: pp. 755
- POSCAR: pp. 756

506
α-CO (B21) Structure: AB_cP8_198_a_a

Prototype : α-CO
AFLOW prototype label : AB_cP8_198_a_a
Strukturbericht designation : B21
Pearson symbol : cP8
Space group number : 198
Space group symbol : P21 3
AFLOW prototype command : aflow --proto=AB_cP8_198_a_a
--params=a, x1 , x2

• The molecules sit on the sites of a face-centered cubic lattice. Note that α-CO (pp. 507) and FeSi (pp. 509) have the
same AFLOW prototype label. They are generated by the same symmetry operations with different sets of parameters
(--params) specified in their corresponding CIF files.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (4a) C
       
B2 = 2 − x1 a1 − x1 a2 + 2 + x1 a3
1 1
= 2 − x1 a x̂ − x1 a ŷ + 2 + x1 a ẑ
1 1
(4a) C
       
B3 = −x1 a1 + 21 + x1 a2 + 21 − x1 a3 = −x1 a x̂+ 12 + x1 a ŷ+ 21 − x1 a ẑ (4a) C

507
        
B4 = + 1
2 + x1 a1 + 12 − x1 a2 − x1 a3 = + 1
2 + x1 a x̂+ 12 − x1 a ŷ−x1 a ẑ (4a) C
B5 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (4a) O
       
B6 = 1
2 − x 2 a 1 − x 2 a2 + 1
2 + x2 a3 = 1
2 − x 2 a x̂ − x 2 a ŷ + 1
2 + x 2 a ẑ (4a) O
       
B7 = −x2 a1 + 12 + x2 a2 + 21 − x2 a3 = −x2 a x̂+ 12 + x2 a ŷ+ 21 − x2 a ẑ (4a) O
       
B8 = + 21 + x2 a1 + 12 − x2 a2 − x2 a3 = + 12 + x2 a x̂+ 12 − x2 a ŷ−x2 a ẑ (4a) O

References:
- L. Vegard, Struktur und Leuchtfähigkeit von festem Kohlenoxyd, Z. Phys. 61, 185–190 (1930).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 756
- POSCAR: pp. 756

508
FeSi (B20) Structure: AB_cP8_198_a_a

Prototype : FeSi
AFLOW prototype label : AB_cP8_198_a_a
Strukturbericht designation : B20
Pearson symbol : cP8
Space group number : 198
Space group symbol : P21 3
AFLOW prototype command : aflow --proto=AB_cP8_198_a_a
--params=a, x1 , x2

Other compounds with this structure:

• AlPt, AuBe, CoGe, CoSi, FeGe, GaPd, GeMn, GeRh, HfSb, HfSn, RhS, SbZr, SiTc

• When x1 = 0 and  √x2 = 1/2, or x1 = 1/4 and x2 = 3/4, this lattice reduces to the rock salt (B1) structure. When
x1 = −x2 = 1/8 5 − 1 we have an “ideal” structure where every atom is seven-fold coordinated. Note that α-CO
(pp. 507) and FeSi (pp. 509) have the same AFLOW prototype label. They are generated by the same symmetry
operations with different sets of parameters (--params) specified in their corresponding CIF files.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (4a) Fe

509
        
B2 = − x1 a1 − x1 a2 + 12 + x1 a3
1
2 = − x1 a x̂ − x1 a ŷ + 21 + x1 a ẑ
1
2 (4a) Fe
       
B3 = −x1 a1 + 12 + x1 a2 + 21 − x1 a3 = −x1 a x̂+ 12 + x1 a ŷ+ 21 − x1 a ẑ (4a) Fe
       
B4 = + 12 + x1 a1 + 12 − x1 a2 − x1 a3 = + 12 + x1 a x̂+ 12 − x1 a ŷ−x1 a ẑ (4a) Fe
B5 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (4a) Si
       
B6 = 1
2 − x 2 a 1 − x 2 a2 + 1
2 + x2 a3 = 1
2 − x 2 a x̂ − x 2 a ŷ + 1
2 + x 2 a ẑ (4a) Si
       
B7 = −x2 a1 + 12 + x2 a2 + 21 − x2 a3 = −x2 a x̂+ 12 + x2 a ŷ+ 21 − x2 a ẑ (4a) Si
       
B8 = + 21 + x2 a1 + 12 − x2 a2 − x2 a3 = + 12 + x2 a x̂+ 12 − x2 a ŷ−x2 a ẑ (4a) Si

References:
- L. Vočadlo, K. S. Knight, G. D. Price, and I. G. Wood, Thermal expansion and crystal structure of FeSi between 4 and
1173 K determined by time-of-flight neutron powder diffraction, Phys. Chem. Miner. 29, 132–139 (2002),
doi:10.1007/s002690100202.

Geometry files:
- CIF: pp. 756
- POSCAR: pp. 757

510
CoU (Ba) Structure: AB_cI16_199_a_a

Prototype : CoU
AFLOW prototype label : AB_cI16_199_a_a
Strukturbericht designation : Ba
Pearson symbol : cI16
Space group number : 199
Space group symbol : I21 3
AFLOW prototype command : aflow --proto=AB_cI16_199_a_a
--params=a, x1 , x2

Other compounds with this structure:

• Ga2 Pu3

• When x1 = 1/4 and x2 = 0, or visa versa, this structure reduces to CsCl (B2) with aB2 = 1/2a.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 2x1 a1 + 2x1 a2 + 2x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (8a) Co

511
    
B2 = 1
2 a1 + 1
2 − 2x1 a3 = −x1 a x̂ + 21 − x1 a ŷ + x1 a ẑ (8a) Co
   
B3 = 1
2 − 2x1 a2 + 21 a3 = 1
2 − x 1 a x̂ + x1 a ŷ − x1 a ẑ (8a) Co
   
B4 = 1
2 − 2x1 a1 + 21 a2 = x1 a x̂ − x1 a ŷ + 21 − x1 a ẑ (8a) Co
B5 = 2x2 a1 + 2x2 a2 + 2x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (8a) U
   
B6 = 1
2 a1 + 1
2 − 2x 2 a3 = −x2 a x̂ + 21 − x2 a ŷ + x2 a ẑ (8a) U
   
B7 = 2 − 2x2 a2 + 2 a3
1 1
= 2 − x2 a x̂ + x2 a ŷ − x2 a ẑ
1
(8a) U
   
B8 = 2 − 2x2 a1 + 2 a2
1 1
= x2 a x̂ − x2 a ŷ + 21 − x2 a ẑ (8a) U

References:
- N. C. Baenziger, R. E. Rundle, A. I. Snow, and A. S. Wilson, Compounds of uranium with the transition metals of the first
long period, Acta Cryst. 3, 34–40 (1950), doi:10.1107/S0365110X50000082.

Found in:
- F. A. Rough and A. A. Bauer, Constitution of Uranium and Thorium Alloys, Report No. BMI-1300 (UC-25 Metallurgy
and Ceramics, TID-4500, 1958), 13th edn.

Geometry files:
- CIF: pp. 757
- POSCAR: pp. 757

512
Bergman [Mg32(Al,Zn)49] Structure:
AB32C48_cI162_204_a_2efg_2gh

Prototype : Mg32 (Al,Zn)49

AFLOW prototype label : AB32C48_cI162_204_a_2efg_2gh
Strukturbericht designation : None
Pearson symbol : cI162
Space group number : 204
Space group symbol : Im3̄
AFLOW prototype command : aflow --proto=AB32C48_cI162_204_a_2efg_2gh
--params=a, x2 , x3 , x4 , y5 , z5 , y6 , z6 , y7 , z7 , x8 , y8 , z8

• Most of the sites in this lattice have random occupancy. In particular, according to (Bergman, 1957): The Al-I (2a) site
is only occupied 80% of the time, the Zn-I (24g) site is occupied by Al 19% of the time, the Zn-II (24g) site is occupied
by Al 43% of the time, and the Zn-III (48h) site is occupied by Al 36% of the time.
Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:

513
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Al
 
B2 = 1
2 a 1 + 1
2 + x 2 a2 + x2 a3 = x2 a x̂ + 12 a ẑ (12e) Mg I
 
B3 = 2 a1 + 2 − x2 a2 − x2 a3
1 1
= −x2 a x̂ + 12 a ẑ (12e) Mg I
 
B4 = x2 a1 + 21 a2 + 12 + x2 a3 = 1
2 a x̂ + x2 a ŷ (12e) Mg I
 
B5 = −x2 a1 + 21 a2 + 12 − x2 a3 = 1
2 a x̂ − x2 a ŷ (12e) Mg I
 
B6 = 2 + x2 a1 + x2 a2 + 2 a3
1 1
= 1
2 a ŷ + x2 a ẑ (12e) Mg I
 
B7 = 2 − x2 a1 − x2 a2 + 2 a3
1 1
= 1
2 a ŷ − x2 a ẑ (12e) Mg I
 
B8 = 2 a1 + 2 + x3 a2 + x3 a3
1 1
= x3 a x̂ + 12 a ẑ (12e) Mg II
 
B9 = 2 a1 + 2 − x3 a2 − x3 a3
1 1
= −x3 a x̂ + 12 a ẑ (12e) Mg II
 
B10 = x3 a1 + 12 a2 + 12 + x3 a3 = 1
2 a x̂ + x3 a ŷ (12e) Mg II
 
B11 = −x3 a1 + 21 a2 + 12 − x3 a3 = 1
2 a x̂ − x3 a ŷ (12e) Mg II
 
B12 = 1
2 + x3 a1 + x3 a2 + 12 a3 = 1
2 a ŷ + x3 a ẑ (12e) Mg II
 
B13 = 2 − x3 a1 − x3 a2 + 2 a3
1 1
= 1
2 a ŷ − x3 a ẑ (12e) Mg II
B14 = 2x4 a1 + 2x4 a2 + 2x4 a3 = x4 a x̂ + x4 a ŷ + x4 a ẑ (16 f ) Mg III
B15 = 2x4 a1 = −x4 a x̂ + x4 a ŷ + x4 a ẑ (16 f ) Mg III
B16 = 2x4 a2 = x4 a x̂ − x4 a ŷ + x4 a ẑ (16 f ) Mg III
B17 = 2x4 a3 = x4 a x̂ + x4 a ŷ − x4 a ẑ (16 f ) Mg III
B18 = −2x4 a1 − 2x4 a2 − 2x4 a3 = −x4 a x̂ − x4 a ŷ − x4 a ẑ (16 f ) Mg III
B19 = −2x4 a1 = x4 a x̂ − x4 a ŷ − x4 a ẑ (16 f ) Mg III
B20 = −2x4 a2 = −x4 a x̂ + x4 a ŷ − x4 a ẑ (16 f ) Mg III
B21 = −2x4 a3 = −x4 a x̂ − x4 a ŷ + x4 a ẑ (16 f ) Mg III
B22 = (y5 + z5 ) a1 + z5 a2 + y5 a3 = y5 a ŷ + z5 a ẑ (24g) Mg IV
B23 = (z5 − y5 ) a1 + z5 a2 − y5 a3 = −y5 a ŷ + z5 a ẑ (24g) Mg IV
B24 = (y5 − z5 ) a1 − z5 a2 + y5 a3 = y5 a ŷ − z5 a ẑ (24g) Mg IV
B25 = − (y5 + z5 ) a1 − z5 a2 − y5 a3 = −y5 a ŷ − z5 a ẑ (24g) Mg IV
B26 = y5 a1 + (y5 + z5 ) a2 + z5 a3 = z5 a x̂ + y5 a ẑ (24g) Mg IV
B27 = y5 a1 + (y5 − z5 ) a2 − z5 a3 = −z5 a x̂ + y5 a ẑ (24g) Mg IV
B28 = −y5 a1 + (z5 − y5 ) a2 + z5 a3 = z5 a x̂ − y5 a ẑ (24g) Mg IV
B29 = −y5 a1 − (y5 + z5 ) a2 − z5 a3 = −z5 a x̂ − y5 a ẑ (24g) Mg IV
B30 = z5 a1 + y5 a2 + (y5 + z5 ) a3 = y5 a x̂ + z5 a ŷ (24g) Mg IV
B31 = z5 a1 − y5 a2 + (z5 − y5 ) a3 = −y5 a x̂ + z5 a ŷ (24g) Mg IV
B32 = −z5 a1 + y5 a2 + (y5 − z5 ) a3 = y5 a x̂ − z5 a ŷ (24g) Mg IV
B33 = −z5 a1 − y5 a2 − (y5 + z5 ) a3 = −y5 a x̂ − z5 a ŷ (24g) Mg IV
B34 = (y6 + z6 ) a1 + z6 a2 + y6 a3 = y6 a ŷ + z6 a ẑ (24g) Zn I
B35 = (z6 − y6 ) a1 + z6 a2 − y6 a3 = −y6 a ŷ + z6 a ẑ (24g) Zn I

514
B36 = (y6 − z6 ) a1 − z6 a2 + y6 a3 = y6 a ŷ − z6 a ẑ (24g) Zn I
B37 = − (y6 + z6 ) a1 − z6 a2 − y6 a3 = −y6 a ŷ − z6 a ẑ (24g) Zn I
B38 = y6 a1 + (y6 + z6 ) a2 + z6 a3 = z6 a x̂ + y6 a ẑ (24g) Zn I
B39 = y6 a1 + (y6 − z6 ) a2 − z6 a3 = −z6 a x̂ + y6 a ẑ (24g) Zn I
B40 = −y6 a1 + (z6 − y6 ) a2 + z6 a3 = z6 a x̂ − y6 a ẑ (24g) Zn I
B41 = −y6 a1 − (y6 + z6 ) a2 − z6 a3 = −z6 a x̂ − y6 a ẑ (24g) Zn I
B42 = z6 a1 + y6 a2 + (y6 + z6 ) a3 = y6 a x̂ + z6 a ŷ (24g) Zn I
B43 = z6 a1 − y6 a2 + (z6 − y6 ) a3 = −y6 a x̂ + z6 a ŷ (24g) Zn I
B44 = −z6 a1 + y6 a2 + (y6 − z6 ) a3 = y6 a x̂ − z6 a ŷ (24g) Zn I
B45 = −z6 a1 − y6 a2 − (y6 + z6 ) a3 = −y6 a x̂ − z6 a ŷ (24g) Zn I
B46 = (y7 + z7 ) a1 + z7 a2 + y7 a3 = y7 a ŷ + z7 a ẑ (24g) Zn II
B47 = (z7 − y7 ) a1 + z7 a2 − y7 a3 = −y7 a ŷ + z7 a ẑ (24g) Zn II
B48 = (y7 − z7 ) a1 − z7 a2 + y7 a3 = y7 a ŷ − z7 a ẑ (24g) Zn II
B49 = − (y7 + z7 ) a1 − z7 a2 − y7 a3 = −y7 a ŷ − z7 a ẑ (24g) Zn II
B50 = y7 a1 + (y7 + z7 ) a2 + z7 a3 = z7 a x̂ + y7 a ẑ (24g) Zn II
B51 = y7 a1 + (y7 − z7 ) a2 − z7 a3 = −z7 a x̂ + y7 a ẑ (24g) Zn II
B52 = −y7 a1 + (z7 − y7 ) a2 + z7 a3 = z7 a x̂ − y7 a ẑ (24g) Zn II
B53 = −y7 a1 − (y7 + z7 ) a2 − z7 a3 = −z7 a x̂ − y7 a ẑ (24g) Zn II
B54 = z7 a1 + y7 a2 + (y7 + z7 ) a3 = y7 a x̂ + z7 a ŷ (24g) Zn II
B55 = z7 a1 − y7 a2 + (z7 − y7 ) a3 = −y7 a x̂ + z7 a ŷ (24g) Zn II
B56 = −z7 a1 + y7 a2 + (y7 − z7 ) a3 = y7 a x̂ − z7 a ŷ (24g) Zn II
B57 = −z7 a1 − y7 a2 − (y7 + z7 ) a3 = −y7 a x̂ − z7 a ŷ (24g) Zn II
B58 = (y8 + z8 ) a1 + (z8 + x8 ) a2 + (x8 + y8 ) a3 = x8 a x̂ + y8 a ŷ + z8 a ẑ (48h) Zn III
B59 = (z8 − y8 ) a1 + (z8 − x8 ) a2 − (x8 + y8 ) a3 = −x8 a x̂ − y8 a ŷ + z8 a ẑ (48h) Zn III
B60 = (y8 − z8 ) a1 − (z8 + x8 ) a2 + (y8 − x8 ) a3 = −x8 a x̂ + y8 a ŷ − z8 a ẑ (48h) Zn III
B61 = − (y8 + z8 ) a1 + (x8 − z8 ) a2 + (x8 − y8 ) a3 = x8 a x̂ − y8 a ŷ − z8 a ẑ (48h) Zn III
B62 = − (y8 + z8 ) a1 − (z8 + x8 ) a2 − (x8 + y8 ) a3 = −x8 a x̂ − y8 a ŷ − z8 a ẑ (48h) Zn III
B63 = (y8 − z8 ) a1 + (x8 − z8 ) a2 + (x8 + y8 ) a3 = +x8 a x̂ + y8 a ŷ − z8 a ẑ (48h) Zn III
B64 = (z8 − y8 ) a1 + (z8 + x8 ) a2 + (x8 − y8 ) a3 = +x8 a x̂ − y8 a ŷ + z8 a ẑ (48h) Zn III
B65 = (y8 + z8 ) a1 + (z8 − x8 ) a2 + (y8 − x8 ) a3 = −x8 a x̂ + y8 a ŷ + z8 a ẑ (48h) Zn III
B66 = (x8 + y8 ) a1 + (y8 + z8 ) a2 + (z8 + x8 ) a3 = z8 a x̂ + x8 a ŷ + y8 a ẑ (48h) Zn III
B67 = (y8 − x8 ) a1 + (y8 − z8 ) a2 − (z8 + x8 ) a3 = −z8 a x̂ − x8 a ŷ + y8 a ẑ (48h) Zn III
B68 = (x8 − y8 ) a1 − (y8 + z8 ) a2 + (x8 − z8 ) a3 = −z8 a x̂ + x8 a ŷ − y8 a ẑ (48h) Zn III
B69 = − (x8 + y8 ) a1 + (z8 − y8 ) a2 + (z8 − x8 ) a3 = z8 a x̂ − x8 a ŷ − y8 a ẑ (48h) Zn III
B70 = − (x8 + y8 ) a1 − (y8 + z8 ) a2 − (z8 + x8 ) a3 = −z8 a x̂ − x8 a ŷ − y8 a ẑ (48h) Zn III
B71 = (x8 − y8 ) a1 + (z8 − y8 ) a2 + (z8 + x8 ) a3 = +z8 a x̂ + x8 a ŷ − y8 a ẑ (48h) Zn III

515
 B72 = (y8 − x8 ) a1 + (y8 + z8 ) a2 + (z8 − x8 ) a3 = +z8 a x̂ − x8 a ŷ + y8 a ẑ (48h) Zn III
B73 = (x8 + y8 ) a1 + (y8 − z8 ) a2 + (x8 − z8 ) a3 = −z8 a x̂ + x8 a ŷ + y8 a ẑ (48h) Zn III
B74 = (z8 + x8 ) a1 + (x8 + y8 ) a2 + (y8 + z8 ) a3 = y8 a x̂ + z8 a ŷ + x8 a ẑ (48h) Zn III
B75 = (x8 − z8 ) a1 + (x8 − y8 ) a2 − (y8 + z8 ) a3 = −y8 a x̂ − z8 a ŷ + x8 a ẑ (48h) Zn III
B76 = (z8 − x8 ) a1 − (x8 + y8 ) a2 + (z8 − y8 ) a3 = −y8 a x̂ + z8 a ŷ − x8 a ẑ (48h) Zn III
B77 = − (z8 + x8 ) a1 + (y8 − x8 ) a2 + (y8 − z8 ) a3 = y8 a x̂ − z8 a ŷ − x8 a ẑ (48h) Zn III
B78 = − (z8 + x8 ) a1 − (x8 + y8 ) a2 − (y8 + z8 ) a3 = −y8 a x̂ − z8 a ŷ − x8 a ẑ (48h) Zn III
B79 = (z8 − x8 ) a1 + (y8 − x8 ) a2 + (y8 + z8 ) a3 = +y8 a x̂ + z8 a ŷ − x8 a ẑ (48h) Zn III
B80 = (x8 − z8 ) a1 + (x8 + y8 ) a2 + (y8 − z8 ) a3 = +y8 a x̂ − z8 a ŷ + x8 a ẑ (48h) Zn III
B81 = (z8 + x8 ) a1 + (x8 − y8 ) a2 + (z8 − y8 ) a3 = −y8 a x̂ + z8 a ŷ + x8 a ẑ (48h) Zn III

References:
- G. Bergman, J. L. T. Waugh, and L. Pauling, The crystal structure of the metallic phase Mg32 (Al, Zn)49 , Acta Cryst. 10,
254–259 (1957), doi:10.1107/S0365110X57000808.

Geometry files:
- CIF: pp. 757
- POSCAR: pp. 758

516
Skutterudite (CoAs3, D02) Structure: A3B_cI32_204_g_c

Prototype : CoAs3
AFLOW prototype label : A3B_cI32_204_g_c
Strukturbericht designation : D02
Pearson symbol : cI32
Space group number : 204
Space group symbol : Im3̄
AFLOW prototype command : aflow --proto=A3B_cI32_204_g_c
--params=a, y2 , z2

• Useful skutterudites have iron and nickel alloyed with cobalt.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a1 + 12 a2 + 12 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) Co
B2 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ + 43 a ẑ (8c) Co
B3 = 1
2 a2 = 1
4 a x̂ + 43 a ŷ + 41 a ẑ (8c) Co

517
 B4 = 1
2 a1 = 3
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) Co
B5 = (y2 + z2 ) a1 + z2 a2 + y2 a3 = y2 a ŷ + z2 a ẑ (24g) As
B6 = (z2 − y2 ) a1 + z2 a2 − y2 a3 = −y2 a ŷ + z2 a ẑ (24g) As
B7 = (y2 − z2 ) a1 − z2 a2 + y2 a3 = y2 a ŷ − z2 a ẑ (24g) As
B8 = − (y2 + z2 ) a1 − z2 a2 − y2 a3 = −y2 a ŷ − z2 a ẑ (24g) As
B9 = y2 a1 + (y2 + z2 ) a2 + z2 a3 = z2 a x̂ + y2 a ẑ (24g) As
B10 = −y2 a1 + (z2 − y2 ) a2 + z2 a3 = z2 a x̂ − y2 a ẑ (24g) As
B11 = y2 a1 + (y2 − z2 ) a2 − z2 a3 = −z2 a x̂ + y2 a ẑ (24g) As
B12 = −y2 a1 − (y2 + z2 ) a2 − z2 a3 = −z2 a x̂ − y2 a ẑ (24g) As
B13 = z2 a1 + y2 a2 + (y2 + z2 ) a3 = y2 a x̂ + z2 a ŷ (24g) As
B14 = z2 a1 − y2 a2 + (z2 − y2 ) a3 = −y2 a x̂ + z2 a ŷ (24g) As
B15 = −z2 a1 + y2 a2 + (y2 − z2 ) a3 = y2 a x̂ − z2 a ŷ (24g) As
B16 = −z2 a1 − y2 a2 − (y2 + z2 ) a3 = −y2 a x̂ − z2 a ŷ (24g) As

References:
- N. Mandel and J. Donohue, The refinement of the crystal structure of skutterudite, CoAs3 , Acta Crystallogr. Sect. B Struct.
Sci. 27, 2288–2289 (1971), doi:10.1107/S0567740871005727.

Geometry files:
- CIF: pp. 758
- POSCAR: pp. 759

518
Al12W Structure: A12B_cI26_204_g_a

Prototype : Al12 W
AFLOW prototype label : A12B_cI26_204_g_a
Strukturbericht designation : None
Pearson symbol : cI26
Space group number : 204
Space group symbol : Im3̄
AFLOW prototype command : aflow --proto=A12B_cI26_204_g_a
--params=a, y2 , z2

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) W
B2 = (y2 + z2 ) a1 + z2 a2 + y2 a3 = y2 a ŷ + z2 a ẑ (24g) Al
B3 = (z2 − y2 ) a1 + z2 a2 − y2 a3 = −y2 a ŷ + z2 a ẑ (24g) Al
B4 = (y2 − z2 ) a1 − z2 a2 + y2 a3 = y2 a ŷ − z2 a ẑ (24g) Al
B5 = − (y2 + z2 ) a1 − z2 a2 − y2 a3 = −y2 a ŷ − z2 a ẑ (24g) Al

519
 B6 = y2 a1 + (y2 + z2 ) a2 + z2 a3 = z2 a x̂ + y2 a ẑ (24g) Al
B7 = −y2 a1 + (z2 − y2 ) a2 + z2 a3 = z2 a x̂ − y2 a ẑ (24g) Al
B8 = y2 a1 + (y2 − z2 ) a2 − z2 a3 = −z2 a x̂ + y2 a ẑ (24g) Al
B9 = −y2 a1 − (y2 + z2 ) a2 − z2 a3 = −z2 a x̂ − y2 a ẑ (24g) Al
B10 = z2 a1 + y2 a2 + (y2 + z2 ) a3 = y2 a x̂ + z2 a ŷ (24g) Al
B11 = z2 a1 − y2 a2 + (z2 − y2 ) a3 = −y2 a x̂ + z2 a ŷ (24g) Al
B12 = −z2 a1 + y2 a2 + (y2 − z2 ) a3 = y2 a x̂ − z2 a ŷ (24g) Al
B13 = −z2 a1 − y2 a2 − (y2 + z2 ) a3 = −y2 a x̂ − z2 a ŷ (24g) Al

References:
- J. Adam and J. B. Rich, The crystal structure of WAl12 , MoAl12 and (Mn, Cr)Al12 , Acta Cryst. 7, 813–816 (1954),
doi:10.1107/S0365110X54002514.

Geometry files:
- CIF: pp. 759
- POSCAR: pp. 759

520
α-N (Pa3̄) Structure: A_cP8_205_c

Prototype : α-N
AFLOW prototype label : A_cP8_205_c
Strukturbericht designation : None
Pearson symbol : cP8
Space group number : 205
Space group symbol : Pa3̄
AFLOW prototype command : aflow --proto=A_cP8_205_c
--params=a, x1

• There is considerable controversy about the crystal structure of α-N, as outlined in (Donohue, 1982) pp. 280-285. This
page assumes the centrosymmetric Pa3̄ structure. The other possibility is the P21 3 structure, where the N2 dimers are
not centered on an inversion site. (Venables, 1974) makes a convincing case that the ground state is Pa3̄, but we present
both structures. Density Functional Theory calculations show no appreciable difference in energy between the Pa3̄ and
P21 3 structures. (Mehl, 2015)

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (8c) N
       
B2 = 1
2 − x1 a1 − x1 a2 + 12 + x1 a3 = 1
2 − x1 a x̂ − x1 a ŷ + 21 + x1 a ẑ (8c) N

521
        
B3 = −x1 a1 + 12 + x1 a2 + 12 − x1 a3 = −x1 a x̂ + 21 + x1 a ŷ + 21 − x1 a ẑ (8c) N
       
B4 = 1
2 + x 1 a1 + 1
2 − x1 a2 − x1 a3 = 1
2 + x 1 a x̂ + 1
2 − x1 a ŷ − x1 a ẑ (8c) N
B5 = −x1 a1 − x1 a2 − x1 a3 = −x1 a x̂ − x1 a ŷ − x1 a ẑ (8c) N
       
B6 = 1
2 + x 1 a1 + x 1 a 2 + 1
2 − x 1 a3 = 1
2 + x 1 a x̂ + x 1 a ŷ + 1
2 − x 1 a ẑ (8c) N
       
B7 = x1 a1 + 21 − x1 a2 + 12 + x1 a3 = x1 a x̂ + 21 − x1 a ŷ + 21 + x1 a ẑ (8c) N
       
B8 = 2 − x1 a1 + 2 + x1 a2 + x1 a3
1 1
= 2 − x1 a x̂ + 2 + x1 a ŷ + x1 a ẑ
1 1
(8c) N

References:
- M. Ruhemann, Röntgenographische Untersuchungen an festem Stickstoff und Sauerstoff, Z. Phys. 76, 368–385 (1932).
- T. H. Jordan, H. Warren Smith, W. E. Streib, and W. N. Lipscomb, Single-Crystal X-Ray Diffractions Studies of α-N2 and
β-N2 , J. Chem. Phys. 41, 756–759 (1964), doi:10.1063/1.1725956.
- J. A. Venables and C. A. English, Electron diffraction and the structure of α-N2, Acta Crystallogr. Sect. B Struct. Sci. 30,
929–935 (1974), doi:10.1107/S0567740874004067.
- M. J. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, Finding the stable structures of N1−x W x with an ab
initio high-throughput approach, Phys. Rev. B 91, 184110 (2015), doi:10.1103/PhysRevB.91.184110.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 280-285.

Geometry files:
- CIF: pp. 760
- POSCAR: pp. 760

522
SC16 (CuCl) Structure: AB_cP16_205_c_c

Prototype : CuCl
AFLOW prototype label : AB_cP16_205_c_c
Strukturbericht designation : None
Pearson symbol : cP16
Space group number : 205
Space group symbol : Pa3̄
AFLOW prototype command : aflow --proto=AB_cP16_205_c_c
--params=a, x1 , x2

• This is a tetragonally bonded structure which packs more efficiently than diamond. This structure is related to BC8 in
the same way that zincblende (B3) is related to diamond (A4): we replace half of the atoms by another species, such
that the four nearest neighbors of each atom are of the other species. See (Crain, 1995) and references therein. The
reference compound chosen here, found in (Hull, 1994), is stable at about 5 GPa.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (8c) Cl
       
B2 = 1
2 − x1 a1 − x1 a2 + 12 + x1 a3 = 1
2 − x1 a x̂− x1 a ŷ+ 21 + x1 a ẑ (8c) Cl

523
      
B3 = −x1 a1 + 1
2 + x1 a2 + 12 − x1 a3 = −x1 a x̂ + 21 + x1 a ŷ + (8c) Cl
 
1
2 − x 1 a ẑ
       
B4 = 1
2 + x1 a1 + 12 − x1 a2 − x1 a3 = 1
2 + x1 a x̂+ 1
2 − x 1 a ŷ− x1 a ẑ (8c) Cl
B5 = −x1 a1 − x1 a2 − x1 a3 = −x1 a x̂ − x1 a ŷ − x1 a ẑ (8c) Cl
       
B6 = 1
2 + x 1 a1 + x 1 a2 + 1
2 − x1 a3 = 1
2 + x1 a x̂+ x 1 a ŷ+ 1
2 − x 1 a ẑ (8c) Cl
       
B7 = x1 a1 + 21 − x1 a2 + 12 + x1 a3 = x1 a x̂+ 21 − x1 a ŷ+ 21 + x1 a ẑ (8c) Cl
       
B8 = 2 − x1 a1 + 2 + x1 a2 + x1 a3
1 1
= 2 − x1 a x̂+ 2 + x1 a ŷ+ x1 a ẑ
1 1
(8c) Cl
B9 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (8c) Cu
       
B10 = 2 − x2 a1 − x2 a2 + 2 + x2 a3
1 1
= 2 − x2 a x̂− x2 a ŷ+ 2 + x2 a ẑ
1 1
(8c) Cu
     
B11 = −x2 a1 + 21 + x2 a2 + 12 − x2 a3 = −x2 a x̂ + 21 + x2 a ŷ + (8c) Cu
 
1
2 − x2 a ẑ
       
B12 = 1
2 + x2 a1 + 12 − x2 a2 − x2 a3 = 2 + x2 a x̂+ 2 − x2 a ŷ− x2 a ẑ
1 1
(8c) Cu
B13 = −x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ − x2 a ŷ − x2 a ẑ (8c) Cu
       
B14 = 2 + x2 a1 + x2 a2 + 2 − x2 a3
1 1
= 2 + x2 a x̂+ x2 a ŷ+ 2 − x2 a ẑ
1 1
(8c) Cu
       
B15 = x2 a1 + 12 − x2 a2 + 12 + x2 a3 = x2 a x̂+ 21 − x2 a ŷ+ 21 + x2 a ẑ (8c) Cu
       
B16 = 1
2 − x 2 a1 + 1
2 + x 2 a2 + x2 a3 = 1
2 − x2 a x̂+ 1
2 + x 2 a ŷ+ x2 a ẑ (8c) Cu

References:
- S. Hull and D. A. Keen, High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ∼10 GPa,
Phys. Rev. B 50, 5868–5885 (1994), doi:10.1103/PhysRevB.50.5868.
- J. Crain, G. J. Ackland, and S. J. Clark, Exotic structures of tetrahedral semiconductors, Rep. Prog. Phys. 58, 705–754
(1995), doi:10.1088/0034-4885/58/7/001.

Geometry files:
- CIF: pp. 760
- POSCAR: pp. 761

524
Pyrite (FeS2, C2) Structure: AB2_cP12_205_a_c

Prototype : FeS2
AFLOW prototype label : AB2_cP12_205_a_c
Strukturbericht designation : C2
Pearson symbol : cP12
Space group number : 205
Space group symbol : Pa3̄
AFLOW prototype command : aflow --proto=AB2_cP12_205_a_c
--params=a, x2

Other compounds with this structure:

• AuSb2 , CaC2 , CoS2 , MnS2 , NiS2 , NiSe2 , OsS2 , OsTe2 , PdAs2 , PtAs2 , PtBi2 , RhSe2 , RuS2

• (Bayliss, 1997) gives crystalline data for “weakly anisotropic pyrite” which we have tabulated as P1 FeS2 . He also
gives crystallographic data for the cubic pyrite structure, which we report here. Also see the C18 (marcasite) FeS2
structure.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Fe

525
 B2 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 12 a ẑ (4a) Fe
B3 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 12 a ẑ (4a) Fe
B4 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 21 a ŷ (4a) Fe
B5 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (8c) S
       
B6 = 1
2 − x 2 a1 − x 2 a2 + 1
2 + x2 a3 = 1
2 − x2 a x̂ − x 2 a ŷ + 1
2 + x 2 a ẑ (8c) S
       
B7 = −x2 a1 + 12 + x2 a2 + 12 − x2 a3 = −x2 a x̂+ 12 + x2 a ŷ+ 12 − x2 a ẑ (8c) S
       
B8 = 2 + x2 a1 + 2 − x2 a2 − x2 a3
1 1
= 2 + x2 a x̂ + 2 − x2 a ŷ − x2 a ẑ
1 1
(8c) S
B9 = −x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ − x2 a ŷ − x2 a ẑ (8c) S
       
B10 = 2 + x2 a1 + x2 a2 + 2 − x2 a3
1 1
= 2 + x2 a x̂ + x2 a ŷ + 2 − x2 a ẑ
1 1
(8c) S
       
B11 = x2 a1 + 12 − x2 a2 + 12 + x2 a3 = x2 a x̂ + 21 − x2 a ŷ + 12 + x2 a ẑ (8c) S
       
B12 = 2 − x2 a1 + 2 + x2 a2 + x2 a3
1 1
= 2 − x2 a x̂ + 2 + x2 a ŷ + x2 a ẑ
1 1
(8c) S

References:
- P. Bayliss, Crystal structure refinement of a weakly anisotropic pyrite, Am. Mineral. 62, 1168–1172 (1977).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 761
- POSCAR: pp. 761

526
Bixbyite (Mn2O3, D53) Structure: AB3C6_cI80_206_a_d_e

Prototype : (Mn,Fe)2 O3
AFLOW prototype label : AB3C6_cI80_206_a_d_e
Strukturbericht designation : D53
Pearson symbol : cI80
Space group number : 206
Space group symbol : Ia3̄
AFLOW prototype command : aflow --proto=AB3C6_cI80_206_a_d_e
--params=a, x2 , x3 , y3 , z3

Other compounds with this structure:

• Am2 O3 , As2 Mg3 , As2 Zn3 , Cd3 P2 , Ce2 O3 , Fe2 O3 , La2 O3 , Lu2 O3 , Tb2 O3 , Tm2 O3 , P2 Zn3 , many others.

• A search for “bixbyite” on the American Mineralogist Crystal Structure Database (Downs, 2003) shows two structures
with the Mn atoms on the (8a) sites and one with Mn on the (8b) site. We use the structure that agrees with the data for
pure Mn2 O3 bixbyite in (Villars, 1991) Vol. IV, pp. 4346-7. The referenced data is for (Mn,Fe)2 O3 , with Mn and Fe
randomly populating the (8a) and (24d) sites. The pictures and the CIF file put Fe atoms on the (8a) sites and Mn atoms
on the (24d) sites in order to better delineate the difference in the crystallographic behavior of the sites, but both sites
are randomly occupied.

527
Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a1 + 21 a2 + 12 a3 = 1
4 a x̂ + 1
4 a ŷ + 1
4 a ẑ (8a) Fe
B2 = 1
2 a1 = 3
4 a x̂ + 1
4 a ŷ + 1
4 a ẑ (8a) Fe
B3 = 1
2 a2 = 1
4 a x̂ + 3
4 a ŷ + 1
4 a ẑ (8a) Fe
B4 = 1
2 a3 = 1
4 a x̂ + 1
4 a ŷ + 3
4 a ẑ (8a) Fe
 
B5 = 4 a1 + 4 + x2 a2 + x2 a3
1 1
= x2 a x̂ + 1
4 a ẑ (24d) Mn
   
B6 = 4 a1 + 4 − x2 a2 + 2 − x2 a3
3 1 1
= −x2 a x̂ + 1
2 a ŷ + 1
4 a ẑ (24d) Mn
 
B7 = x2 a1 + 41 a2 + 14 + x2 a3 = 1
4 a x̂ + x2 a ŷ (24d) Mn
   
B8 = 2 − x2 a1 + 4 a2 + 4 − x2 a3
1 3 1
= 1
4 a x̂ − x2 a ŷ + 1
2 a ẑ (24d) Mn
 
B9 = 1
4 + x 2 a1 + x2 a2 + 14 a3 = 1
4 a ŷ + x2 a ẑ (24d) Mn
   
B10 = 1
4 − x 2 a 1 + 1
2 − x2 a2 + 43 a3 = 1
2 a x̂ 41 a ŷ − x2 a ẑ (24d) Mn
 
B11 = 4 a1 + 4 − x2 a2 − x2 a3
3 3
= −x2 a x̂ + 34 a ẑ (24d) Mn
     
B12 = 1
4 a 1 + 3
4 + x 2 a 2 + 1
2 + x 2 a3 = 1
2 + x 2 a x̂ + 41 a ẑ (24d) Mn
 
B13 = −x2 a1 + 34 a2 + 34 − x2 a3 = 3
4 a x̂ − x2 a ŷ (24d) Mn
     
B14 = 1
2 + x 2 a 1 + 1
4 a 2 + 3
4 + x 2 a3 = 1
4 a x̂ + 21 + x2 a ŷ (24d) Mn
 
B15 = 4 − x2 a1 − x2 a2 + 4 a3
3 3
= 3
4 a ŷ − x2 a ẑ (24d) Mn
     
B16 = 4 + x2 a1 + 2 + x2 a2 + 4 a3
3 1 1
= 1
4 a ŷ + 21 + x2 a ẑ (24d) Mn
B17 = (y3 + z3 ) a1 + (x3 + z3 ) a2 + = x3 a x̂ + y3 a ŷ + z3 a ẑ (48e) O
(x3 + y3 ) a3
   
B18 = 1
2 − y 3 + z 3 a1 + (z3 − x3 ) a2 + = −x3 a x̂ + 1
2 − y3 a ŷ + z3 a ẑ (48e) O
 
1
2 − x 3 − y 3 a3
   
B19 = (y3 − z3 ) a1 + 21 − x3 − z3 a2 + = 1
2 − x3 a x̂ + y3 a ŷ − z3 a ẑ (48e) O
 
2 − x3 + y3 a3
1
     
B20 = 1
2 − y 3 − z 3 a 1 + 1
2 + x 3 − z 3 a2 + = x3 a x̂ − y3 a ŷ + 1
2 − z3 a ẑ (48e) O
(x3 − y3 ) a3
B21 = (x3 + y3 ) a1 + (y3 + z3 ) a2 + = z3 a x̂ + x3 a ŷ + y3 a ẑ (48e) O
(z3 + x3 ) a3
   
B22 = 1
2 − x 3 + y 3 a1 + (y3 − z3 ) a2 + = −z3 a x̂ + 1
2 − x3 a ŷ + y3 a ẑ (48e) O
 
1
2 − z 3 − x 3 a3

528
    
B23 = (x3 − y3 ) a1 + 21 − z3 − y3 a2 + = 1
2 − z3 a x̂ + x3 a ŷ − y3 a ẑ (48e) O
 
1
2 − z 3 + x 3 a3
     
B24 = 1
2 − x 3 − y 3 a 1 + 1
2 + z 3 − y 3 a2 + = z3 a x̂ − x3 a ŷ + 1
2 − y3 a ẑ (48e) O
(z3 − x3 ) a3
B25 = (z3 + x3 ) a1 + (x3 + y3 ) a2 + = y3 a x̂ + z3 a ŷ + x3 a ẑ (48e) O
(y3 + z3 ) a3
   
B26 = 1
2 − z 3 + x 3 a1 + (x3 − y3 ) a2 + = −y3 a x̂ + 1
2 − z3 a ŷ + x3 a ẑ (48e) O
 
1
2 − y 3 − z3 a3
   
B27 = (z3 − x3 ) a1 + 21 − y3 − x3 a2 + = 1
2 − y3 a x̂ + z3 a ŷ − x3 a ẑ (48e) O
 
1
2 − y 3 + z3 a3
     
B28 = 1
2 − z 3 − x 3 a 1 + 1
2 + y 3 − x 3 a2 + = y3 a x̂ − z3 a ŷ + 1
2 − x3 a ẑ (48e) O
(y3 − z3 ) a3
B29 = − (y3 + z3 ) a1 − (x3 + z3 ) a2 − = −x3 a x̂ − y3 a ŷ − z3 a ẑ (48e) O
(x3 + y3 ) a3
   
B30 = 1
2 + y 3 − z 3 a1 + (x3 − z3 ) a2 + = x3 a x̂ + 1
2 + y3 a ŷ − z3 a ẑ (48e) O
 
1
2 + x 3 + y 3 a3
   
B31 = (z3 − y3 ) a1 + 12 + x3 + z3 a2 + = 1
2 + x3 a x̂ − y3 a ŷ + z3 a ẑ (48e) O
 
1
2 + x 3 − y 3 a3
     
B32 = 1
2 + y 3 + z 3 a 1 + 1
2 − x 3 + z 3 a2 + = −x3 a x̂ + y3 a ŷ + 1
2 + z3 a ẑ (48e) O
(y3 − x3 ) a3
B33 = − (x3 + y3 ) a1 − (y3 + z3 ) a2 − = −z3 a x̂ − x3 a ŷ − y3 a ẑ (48e) O
(z3 + x3 ) a3
   
B34 = 1
2 + x 3 − y 3 a1 + (z3 − y3 ) a2 + = z3 a x̂ + 1
2 + x3 a ŷ − y3 a ẑ (48e) O
 
1
2 + x 3 + z 3 a3
   
B35 = (y3 − x3 ) a1 + 21 + y3 + z3 a2 + = 1
2 + z3 a x̂ − x3 a ŷ + y3 a ẑ (48e) O
 
2 + z3 − x3 a3
1
     
B36 = 1
2 + x 3 + y 3 a 1 + 1
2 − z 3 + y 3 a2 + = −z3 a x̂ + x3 a ŷ + 1
2 + y3 a ẑ (48e) O
(x3 − z3 ) a3
B37 = − (x3 + z3 ) a1 − (x3 + y3 ) a2 − = −y3 a x̂ − z3 a ŷ − x3 a ẑ (48e) O
(y3 + z3 ) a3
   
B38 = 1
2 + z 3 − x 3 a1 + (y3 − x3 ) a2 + = y3 a x̂ + 1
2 + z3 a ŷ − x3 a ẑ (48e) O
 
1
2 + y 3 + z3 a3
   
B39 = (x3 − z3 ) a1 + 21 + y3 + x3 a2 + = 1
2 + y3 a x̂ − z3 a ŷ + x3 a ẑ (48e) O
 
2 + y3 − z3 a3
1
     
B40 = 1
2 + x 3 + z 3 a 1 + 1
2 + x 3 − y 3 a2 + = −y3 a x̂ + z3 a ŷ + 1
2 + x3 a ẑ (48e) O
(z3 − y3 ) a3

References:
- H. Dachs, Die Kristallstruktur des Bixbyits (Fe,Mn)2 O3 , Zeitschrift für Kristallographie - Crystalline Materials 107,
370–395 (1956), doi:10.1524/zkri.1956.107.16.370.
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

529
Geometry files:
- CIF: pp. 761
- POSCAR: pp. 762

530
BC8 (Si) Structure: A_cI16_206_c

Prototype : Si
AFLOW prototype label : A_cI16_206_c
Strukturbericht designation : None
Pearson symbol : cI16
Space group number : 206
Space group symbol : Ia3̄
AFLOW prototype command : aflow --proto=A_cI16_206_c
--params=a, x1

• This is a tetragonally bonded structure which packs more efficiently than diamond. See (Crain, 1995) and references
therein. The reference compound chosen here, found in (Wentorf, 1963), is stable in the range 11-16 GPa.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 2x1 a1 + 2x1 a2 + 2x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (16c) Si
   
B2 = 1
2 a1 + 1
2 − 2x 1 a3 = −x1 a x̂ + 12 − x1 a ŷ + x1 a ẑ (16c) Si
   
B3 = 2 − 2x1 a2 + 2 a3
1 1
= 1
2 − x 1 a x̂ + x1 a ŷ − x1 a ẑ (16c) Si
   
B4 = 2 − 2x1 a1 + 2 a2
1 1
= x1 a x̂ − x1 a ŷ 21 − x1 a ẑ (16c) Si
B5 = −2x1 a1 − 2x1 a2 − 2x1 a3 = −x1 a x̂ − x1 a ŷ − x1 a ẑ (16c) Si

531
    
B6 = 1
2 a1 + 1
2 + 2x1 a3 = x1 a x̂ + 21 + x1 a ŷ − x1 a ẑ (16c) Si
   
B7 = 1
2 + 2x1 a2 + 21 a3 = 1
2 + x 1 a x̂ − x1 a ŷ + x1 a ẑ (16c) Si
   
B8 = 1
2 + 2x1 a1 + 21 a2 = −x1 a x̂ + x1 a ŷ 21 + x1 a ẑ (16c) Si

References:
- R. H. Wentorf, Jr., and J. S. Kasper, Two New Forms of Silicon, Science 139, 338–339 (1963),
doi:10.1126/science.139.3552.338-a.
- J. Crain, G. J. Ackland, and S. J. Clark, Exotic structures of tetrahedral semiconductors, Rep. Prog. Phys. 58, 705–754
(1995), doi:10.1088/0034-4885/58/7/001.

Geometry files:
- CIF: pp. 762
- POSCAR: pp. 763

532
β-Mn (A13) Structure: A_cP20_213_cd

Prototype : β-Mn
AFLOW prototype label : A_cP20_213_cd
Strukturbericht designation : A13
Pearson symbol : cP20
Space group number : 213
Space group symbol : P41 32
AFLOW prototype command : aflow --proto=A_cP20_213_cd
--params=a, x1 , y2

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = x1 a1 + x1 a2 + x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (8c) Mn I
       
B2 = 2 − x1 a1 − x1 a2 + 2 + x1 a3
1 1
= 2 − x1 a x̂− x1 a ŷ+ 2 + x1 a ẑ
1 1
(8c) Mn I
     
B3 = −x1 a1 + 21 + x1 a2 + 12 − x1 a3 = −x1 a x̂ + 21 + x1 a ŷ + (8c) Mn I
 
1
2 − x 1 a ẑ
       
B4 = 1
2 + x1 a1 + 12 − x1 a2 − x1 a3 = 2 + x1 a x̂+ 2 − x1 a ŷ− x1 a ẑ
1 1
(8c) Mn I
       
B5 = 4 + x1  a1 + 4 + x1 a2 +
3 1
= 4 + x1 a x̂ + 4 + x1 a ŷ +
3 1
(8c) Mn I
1 1
4 − x1 a3 4 − x1 a ẑ

533
        
B6 = 3
4 − x1 a1 + 34 − x1 a2 + = 3
4 − x1 a x̂ + 43 − x1 a ŷ + (8c) Mn I
   
3 3
4 − x 1 a3 4 − x 1 a ẑ
       
B7 = 1
4 + x 1 a 1 + 1
4 − x 1 a2 + = 1
4 + x 1 a x̂ + 1
− x 1 a ŷ + (8c) Mn I
  4
4 + x1 a3 4 + x1 a ẑ
3 3
       
B8 = 1
4 − x 1 a 1 + 3
4 + x 1 a2 + = 1
4 − x 1 a x̂ + 3
+ x 1 a ŷ + (8c) Mn I
  4
4 + x1 a3 4 + x1 a ẑ
1 1
   
B9 = 1
8 a 1 + y 2 a 2 + 1
4 + y 2 a3 = 1
8 a x̂ + y 2 a ŷ + 1
4 + y 2 a ẑ (12d) Mn II
   
B10 = 8 a1 − y2 a2 + 4 + y2 a3
3 3
= 8 a x̂ − y2 a ŷ + 4 + y2 a ẑ
3 3
(12d) Mn II
       
B11 = 7
8 a 1 + 1
2 + y 2 a 2 + 1
4 − y 2 a3 = 7
8 a x̂ + 1
2 + y 2 a ŷ + 1
4 − y 2 a ẑ (12d) Mn II
       
B12 = 8 a1 + 2 − y2 a2 + 4 − y2 a3
5 1 3
= 8 a x̂ + 2 − y2 a ŷ + 4 − y2 a ẑ
5 1 3
(12d) Mn II
   
B13 = 4 + y2 a1 + 8 a2 + y2 a3
1 1
= 4 + y2 a x̂ + 8 a ŷ + y2 a ẑ
1 1
(12d) Mn II
   
B14 = 4 + y2 a1 + 8 a2 − y2 a3
3 3
= 4 + y2 a x̂ + 8 a ŷ − y2 a ẑ
3 3
(12d) Mn II
       
B15 = 4 − y2 a1 + 8 a2 + 2 + y2 a3
1 7 1
= 4 − y2 a x̂ + 8 a ŷ + 2 + y2 a ẑ
1 7 1
(12d) Mn II
       
B16 = 4 − y2 a1 + 8 a2 + 2 − y2 a3
3 5 1
= 4 − y2 a x̂ + 8 a ŷ + 2 − y2 a ẑ
3 5 1
(12d) Mn II
   
B17 = y2 a1 + 41 + y2 a2 + 18 a3 = y2 a x̂ + 41 + y2 a ŷ + 18 a ẑ (12d) Mn II
   
B18 = −y2 a1 + 34 + y2 a2 + 38 a3 = −y2 a x̂ + 34 + y2 a ŷ + 83 a ẑ (12d) Mn II
       
B19 = 1
2 + y 2 a 1 + 1
4 − y 2 a2 + 87 a3 = 1
2 + y 2 a x̂ + 1
4 − y 2 a ŷ + 87 a ẑ (12d) Mn II
       
B20 = 2 − y2 a1 + 4 − y2 a2 + 8 a3
1 3 5
= 2 − y2 a x̂ + 4 − y2 a ŷ + 8 a ẑ
1 3 5
(12d) Mn II

References:
- C. Brink Shoemaker, D. P. Shoemaker, T. E. Hopkins, and S. Yindepit, Refinement of the structure of β-manganese and of
a related phase in the Mn-Ni-Si system, Acta Crystallogr. Sect. B Struct. Sci. 34, 3573–3576 (1978),
doi:10.1107/S0567740878011620.

Geometry files:
- CIF: pp. 763
- POSCAR: pp. 763

534
Sulvanite (Cu3S4V, H24) Structure: A3B4C_cP8_215_d_e_a

Prototype : Cu3 S4 V
AFLOW prototype label : A3B4C_cP8_215_d_e_a
Strukturbericht designation : H24
Pearson symbol : cP8
Space group number : 215
Space group symbol : P4̄3m
AFLOW prototype command : aflow --proto=A3B4C_cP8_215_d_e_a
--params=a, x3

Other compounds with this structure:

• Cu3 S4 Nb, Cu3 S4 Ta, Cu3 Se4 Nb, Cu3 Te4 Ta, Cu3 Te4 V

• This structure is very similar to lazarevićite (AsCu3 S4 ), except that in this case the copper atoms are on the cubic edges
[the (3d) sites] rather than the cubic faces [the (3c) sites].

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) V

535
 B2 = 1
2 a1 = 1
2 a x̂ (3d) Cu
B3 = 1
2 a2 = 1
2 a ŷ (3d) Cu
B4 = 1
2 a3 = 1
2 a ẑ (3d) Cu
B5 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (4e) S
B6 = −x3 a1 − x3 a2 + x3 a3 = −x3 a x̂ − x3 a ŷ + x3 a ẑ (4e) S
B7 = −x3 a1 + x3 a2 − x3 a3 = −x3 a x̂ + x3 a ŷ − x3 a ẑ (4e) S
B8 = x3 a1 − x3 a2 − x3 a3 = x3 a x̂ − x3 a ŷ − x3 a ẑ (4e) S

References:
- F. J. Trojer, Refinement of the Structure of Sulvanite, Am. Mineral. 51, 890–894 (1966).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 763
- POSCAR: pp. 764

536
Fe4C Structure: AB4_cP5_215_a_e

Prototype : Fe4 C
AFLOW prototype label : AB4_cP5_215_a_e
Strukturbericht designation : None
Pearson symbol : cP5
Space group number : 215
Space group symbol : P4̄3m
AFLOW prototype command : aflow --proto=AB4_cP5_215_a_e
--params=a, x2

• When x2 = 1/4, the iron atoms are at the positions of the face-centered cubic lattice. In Fe4 C, x2 is about 0.265.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) C
B2 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (4e) Fe
B3 = −x2 a1 − x2 a2 + x2 a3 = −x2 a x̂ − x2 a ŷ + x2 a ẑ (4e) Fe
B4 = −x2 a1 + x2 a2 − x2 a3 = −x2 a x̂ + x2 a ŷ − x2 a ẑ (4e) Fe
B5 = x2 a1 − x2 a2 − x2 a3 = x2 a x̂ − x2 a ŷ − x2 a ẑ (4e) Fe

537
References:
- Z. G. Pinsker and S. V. Kaverin, Electron-Diffraction Determination of the Structure of Iron Carbide Fe4 C, Soviet
Physics-Crystallography, translated from Kristallografiya 1, 48–53 (1956).

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1895.

Geometry files:
- CIF: pp. 764
- POSCAR: pp. 764

538
Cubic Lazarevićite (AsCu3S4) Structure: AB3C4_cP8_215_a_c_e

Prototype : AsCu3 S4
AFLOW prototype label : AB3C4_cP8_215_a_c_e
Strukturbericht designation : None
Pearson symbol : cP8
Space group number : 215
Space group symbol : P4̄3m
AFLOW prototype command : aflow --proto=AB3C4_cP8_215_a_c_e
--params=a, x3

• This structure is very similar to sulvanite (H24 ), except that in this case the copper atoms are on the cubic faces
[the (3c) sites] rather than the cubic edges [the (3d) sites]. The actual composition of the sample under study is
Cu3 (As0.65 Cu0.20 Fe0.13 )S4 . We will ignore the alloying on the arsenic site here. The original reference for this structure,
(Sclar, 1960), is apparently an abstract [see (Fleischer, 1961)] which does not appear in the online edition of the
Geological Society of America Bulletin. We use the data for this structure printed in (Villars, 1991) Vol. I, pp. 1111-
1112. Note that (Villars, 2005) gives the reference a different set of authors.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) As

539
 B2 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 21 a ẑ (3c) Cu
B3 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 21 a ẑ (3c) Cu
B4 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 21 a ŷ (3c) Cu
B5 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (4e) S
B6 = −x3 a1 − x3 a2 + x3 a3 = −x3 a x̂ − x3 a ŷ + x3 a ẑ (4e) S
B7 = −x3 a1 + x3 a2 − x3 a3 = −x3 a x̂ + x3 a ŷ − x3 a ẑ (4e) S
B8 = x3 a1 − x3 a2 − x3 a3 = x3 a x̂ − x3 a ŷ − x3 a ẑ (4e) S

References:
- M. Fleischer, New Mineral Names, Am. Mineral. 46, 464–468 (1961).
- C. B. Sclar and M. Drovenik, Lazarevićite, A New Cubic Copper-Arsenic Sulfied from Bor, Jugoslavia, Bull. Geo. Soc.
Am. 71, 1970 (1960).
- P. Villars and K. Cenzual, Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag Berlin Heidelberg, 2005).
Accessed through the Springer Materials site.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1111-1112.

Geometry files:
- CIF: pp. 764
- POSCAR: pp. 765

540
AuBe5 (C15b) Structure: AB5_cF24_216_a_ce

Prototype : AuBe5
AFLOW prototype label : AB5_cF24_216_a_ce
Strukturbericht designation : C15b
Pearson symbol : cF24
Space group number : 216
Space group symbol : F4̄3m
AFLOW prototype command : aflow --proto=AB5_cF24_216_a_ce
--params=a, x3

Other compounds with this structure:

• MgSnCu4 , AuNi4 Y, Pt5 U, many more

• The lattice constant for this structure is taken from (Batchelder, 1958), which does not give the internal coordinate for
the (16c) site. However, (Baenziger, 1950) assumes that uranium compounds of this type have an internal parameter
x3 ≈ 5/8. (Pearson, 1958) uses this to infer a value of x3 ≈ 5/8 here as well.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

541
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Au
B2 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 14 a ẑ (4c) Be I
B3 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (16e) Be II
B4 = x3 a1 + x3 a2 − 3 x3 a3 = −x3 a x̂ − x3 a ŷ + x3 a ẑ (16e) Be II
B5 = x3 a1 − 3 x3 a2 + x3 a3 = −x3 a x̂ + x3 a ŷ − x3 a ẑ (16e) Be II
B6 = −3 x3 a1 + x3 a2 + x3 a3 = x3 a x̂ − x3 a ŷ − x3 a ẑ (16e) Be II

References:
- N. C. Baenziger, R. E. Rundle, A. I. Snow, and A. S. Wilson, Compounds of uranium with the transition metals of the first
long period, Acta Cryst. 3, 34–40 (1950), doi:10.1107/S0365110X50000082.
- F. W. von Batchelder and R. F. Raeuchle, The tetragonal MBe12 structure of silver, palladium, platinum and gold, Acta
Cryst. 11, 122 (1958), doi:10.1107/S0365110X58000323.

Found in:
- W. B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys (Pergamon Press, Oxford, 1958), pp.
406-407.

Geometry files:
- CIF: pp. 765
- POSCAR: pp. 765

542
Half-Heusler (C1b) Structure: ABC_cF12_216_b_c_a

Prototype : AgAsMg
AFLOW prototype label : ABC_cF12_216_b_c_a
Strukturbericht designation : C1b
Pearson symbol : cF12
Space group number : 216
Space group symbol : F4̄3m
AFLOW prototype command : aflow --proto=ABC_cF12_216_b_c_a
--params=a

Other compounds with this structure:

• MnNiSb, AuMgSn, CdLiP, BiMgNi, RhSnTi, numerous

• All of the atoms are located on the sites of a body-centered cubic lattice. This is sometimes called the “half-Heusler”
structure because it is identical to the L21 (Heusler) structure with half of the copper atoms missing. The Mg and Ag
atoms form a rock salt (B1) structure, while the As and either the Mg or Ag atoms form a zincblende (B3) structure. If
the atoms on the (4a) and (4c) sites are identical, this reduces to the fluorite (C1) structure.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:

543
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Mg
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (4b) Ag
B3 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (4c) As

References:
- H. Nowotny and W. Sibert, Ternäre Valenzverbindungen in den Systemen
Kupfer(Silber)-Arsen(Antimon,Wismut)-Magnesium, Z. Metallkd. 33, 391–394 (1941).

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 386.

Geometry files:
- CIF: pp. 766
- POSCAR: pp. 766

544
Zincblende (ZnS, B3) Structure: AB_cF8_216_c_a

Prototype : ZnS
AFLOW prototype label : AB_cF8_216_c_a
Strukturbericht designation : B3
Pearson symbol : cF8
Space group number : 216
Space group symbol : F4̄3m
AFLOW prototype command : aflow --proto=AB_cF8_216_c_a
--params=a

• This is the cubic analog of the wurtzite lattice, i.e. the stacking of the ZnS dimers along the <111> direction is
ABCABC ... This is also a two-component analog of the diamond structure, without the inversion symmetry in the
middle of the bond.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Zn
B2 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (4c) S

545
References:
- B. J. Skinner, Unit-Cell Edges of Natural and Synthetic Sphalerites, Am. Mineral. 46, 1399–1411 (1961).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 766
- POSCAR: pp. 767

546
SiF4 Structure: A4B_cI10_217_c_a

Prototype : SiF4
AFLOW prototype label : A4B_cI10_217_c_a
Strukturbericht designation : None
Pearson symbol : cI10
Space group number : 217
Space group symbol : I4̄3m
AFLOW prototype command : aflow --proto=A4B_cI10_217_c_a
--params=a, x2

• We determined the lattice constant for this structure from the internal coordinates and the Si-F bond length given in the
reference.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Si
B2 = 2x2 a1 + 2x2 a2 + 2x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (8c) F
B3 = −2x2 a3 = −x2 a x̂ − x2 a ŷ + x2 a ẑ (8c) F
B4 = −2x2 a2 = −x2 a x̂ + x2 a ŷ − x2 a ẑ (8c) F
B5 = −2x2 a1 = x2 a x̂ − x2 a ŷ − x2 a ẑ (8c) F

547
References:
- M. Atoji and W. N. Lipscomb, The structure of SiF4 , Acta Cryst. 7, 597 (1954), doi:10.1107/S0365110X5400196X.

Geometry files:
- CIF: pp. 767
- POSCAR: pp. 768

548
α-Mn (A12) Structure: A_cI58_217_ac2g

Prototype : α-Mn
AFLOW prototype label : A_cI58_217_ac2g
Strukturbericht designation : A12
Pearson symbol : cI58
Space group number : 217
Space group symbol : I4̄3m
AFLOW prototype command : aflow --proto=A_cI58_217_ac2g
--params=a, x2 , x3 , z3 , x4 , z4

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Mn I
B2 = 2x2 a1 + 2x2 a2 + 2x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (8c) Mn II
B3 = −2x2 a3 = −x2 a x̂ − x2 a ŷ + x2 a ẑ (8c) Mn II

549
 B4 = −2x2 a2 = −x2 a x̂ + x2 a ŷ − x2 a ẑ (8c) Mn II
B5 = −2x2 a1 = x2 a x̂ − x2 a ŷ − x2 a ẑ (8c) Mn II
B6 = (x3 + z3 ) a1 + (x3 + z3 ) a2 + 2x3 a3 = x3 a x̂ + x3 a ŷ + z3 a ẑ (24g) Mn III
B7 = (z3 − x3 ) a1 + (z3 − x3 ) a2 − 2x3 a3 = −x3 a x̂ − x3 a ŷ + z3 a ẑ (24g) Mn III
B8 = (x3 − z3 ) a1 − (x3 + z3 ) a2 = −x3 a x̂ + x3 a ŷ − z3 a ẑ (24g) Mn III
B9 = − (x3 + z3 ) a1 + (x3 − z3 ) a2 = x3 a x̂ − x3 a ŷ − z3 a ẑ (24g) Mn III
B10 = 2x3 a1 + (x3 + z3 ) a2 + (x3 + z3 ) a3 = z3 a x̂ + x3 a ŷ + x3 a ẑ (24g) Mn III
B11 = −2x3 a1 + (z3 − x3 ) a2 + (z3 − x3 ) a3 = z3 a x̂ − x3 a ŷ − x3 a ẑ (24g) Mn III
B12 = (x3 − z3 ) a2 − (x3 + z3 ) a3 = −z3 a x̂ − x3 a ŷ + x3 a ẑ (24g) Mn III
B13 = − (x3 + z3 ) a2 + (x3 − z3 ) a3 = −z3 a x̂ + x3 a ŷ − x3 a ẑ (24g) Mn III
B14 = (x3 + z3 ) a1 + 2x3 a2 + (x3 + z3 ) a3 = x3 a x̂ + z3 a ŷ + x3 a ẑ (24g) Mn III
B15 = (z3 − x3 ) a1 − 2x3 a2 + (z3 − x3 ) a3 = −x3 a x̂ + z3 a ŷ − x3 a ẑ (24g) Mn III
B16 = − (x3 + z3 ) a1 + (x3 − z3 ) a3 = x3 a x̂ − z3 a ŷ − x3 a ẑ (24g) Mn III
B17 = (x3 − z3 ) a1 − (x3 + z3 ) a3 = −x3 a x̂ − z3 a ŷ + x3 a ẑ (24g) Mn III
B18 = (x4 + z4 ) a1 + (x4 + z4 ) a2 + 2x4 a3 = x4 a x̂ + x4 a ŷ + z4 a ẑ (24g) Mn IV
B19 = (z4 − x4 ) a1 + (z4 − x4 ) a2 − 2x4 a3 = −x4 a x̂ − x4 a ŷ + z4 a ẑ (24g) Mn IV
B20 = (x4 − z4 ) a1 − (x4 + z4 ) a2 = −x4 a x̂ + x4 a ŷ − z4 a ẑ (24g) Mn IV
B21 = − (x4 + z4 ) a1 + (x4 − z4 ) a2 = x4 a x̂ − x4 a ŷ − z4 a ẑ (24g) Mn IV
B22 = 2x4 a1 + (x4 + z4 ) a2 + (x4 + z4 ) a3 = z4 a x̂ + x4 a ŷ + x4 a ẑ (24g) Mn IV
B23 = −2x4 a1 + (z4 − x4 ) a2 + (z4 − x4 ) a3 = z4 a x̂ − x4 a ŷ − x4 a ẑ (24g) Mn IV
B24 = (x4 − z4 ) a2 − (x4 + z4 ) a3 = −z4 a x̂ − x4 a ŷ + x4 a ẑ (24g) Mn IV
B25 = − (x4 + z4 ) a2 + (x4 − z4 ) a3 = −z4 a x̂ + x4 a ŷ − x4 a ẑ (24g) Mn IV
B26 = (x4 + z4 ) a1 + 2x4 a2 + (x4 + z4 ) a3 = x4 a x̂ + z4 a ŷ + x4 a ẑ (24g) Mn IV
B27 = (z4 − x4 ) a1 − 2x4 a2 + (z4 − x4 ) a3 = −x4 a x̂ + z4 a ŷ − x4 a ẑ (24g) Mn IV
B28 = − (x4 + z4 ) a1 + (x4 − z4 ) a3 = x4 a x̂ − z4 a ŷ − x4 a ẑ (24g) Mn IV
B29 = (x4 − z4 ) a1 − (x4 + z4 ) a3 = −x4 a x̂ − z4 a ŷ + x4 a ẑ (24g) Mn IV

References:
- J. A. Oberteuffer and J. A. Ibers, A refinement of the atomic and thermal parameters of α-manganese from a single
crystal, Acta Crystallogr. Sect. B Struct. Sci. 26, 1499–1504 (1970), doi:10.1107/S0567740870004399.

Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 191-196.

Geometry files:
- CIF: pp. 768
- POSCAR: pp. 768

550
γ-Brass (Cu5Zn8) Structure: A5B8_cI52_217_ce_cg

Prototype : Cu5 Zn8

AFLOW prototype label : A5B8_cI52_217_ce_cg
Strukturbericht designation : None
Pearson symbol : cI52
Space group number : 217
Space group symbol : I4̄3m
AFLOW prototype command : aflow --proto=A5B8_cI52_217_ce_cg
--params=a, x1 , x2 , x3 , x4 , z4

Other compounds with this structure:

• Cu x Zn1−x , Cu x Cd1−x , Fe x Zn1−x

• γ-Brass comes in a variety of compositions. We use the data from (Gourdon, 2007) for Cu5.00 Zn8.00 . At this composition
the authors state that the sites are fully occupied as given below.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:

551
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 2x1 a1 + 2x1 a2 + 2x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (8c) Cu I
B2 = −2x1 a3 = −x1 a x̂ − x1 a ŷ + x1 a ẑ (8c) Cu I
B3 = −2x1 a2 = −x1 a x̂ + x1 a ŷ − x1 a ẑ (8c) Cu I
B4 = −2x1 a1 = x1 a x̂ − x1 a ŷ − x1 a ẑ (8c) Cu I
B5 = 2x2 a1 + 2x2 a2 + 2x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (8c) Zn I
B6 = −2x2 a3 = −x2 a x̂ − x2 a ŷ + x2 a ẑ (8c) Zn I
B7 = −2x2 a2 = −x2 a x̂ + x2 a ŷ − x2 a ẑ (8c) Zn I
B8 = −2x2 a1 = x2 a x̂ − x2 a ŷ − x2 a ẑ (8c) Zn I
B9 = x3 a2 + x3 a3 = x3 a x̂ (12e) Cu II
B10 = x3 a1 + x3 a3 = x3 a ŷ (12e) Cu II
B11 = x3 a1 + x3 a2 = x3 a ẑ (12e) Cu II
B12 = −x3 a2 − x3 a3 = −x3 a x̂ (12e) Cu II
B13 = −x3 a1 − x3 a3 = −x3 a ŷ (12e) Cu II
B14 = −x3 a1 − x3 a2 = −x3 a ẑ (12e) Cu II
B15 = (x4 + z4 ) a1 + (x4 + z4 ) a2 + 2x4 a3 = x4 a x̂ + x4 a ŷ + z4 a ẑ (24g) Zn II
B16 = (z4 − x4 ) a1 + (z4 − x4 ) a2 − 2x4 a3 = −x4 a x̂ − x4 a ŷ + z4 a ẑ (24g) Zn II
B17 = (x4 − z4 ) a1 − (x4 + z4 ) a2 = −x4 a x̂ + x4 a ŷ − z4 a ẑ (24g) Zn II
B18 = − (x4 + z4 ) a1 + (x4 − z4 ) a2 = x4 a x̂ − x4 a ŷ − z4 a ẑ (24g) Zn II
B19 = 2x4 a1 + (x4 + z4 ) a2 + (x4 + z4 ) a3 = z4 a x̂ + x4 a ŷ + x4 a ẑ (24g) Zn II
B20 = −2x4 a1 + (z4 − x4 ) a2 + (z4 − x4 ) a3 = z4 a x̂ − x4 a ŷ − x4 a ẑ (24g) Zn II
B21 = (x4 − z4 ) a2 − (x4 + z4 ) a3 = −z4 a x̂ − x4 a ŷ + x4 a ẑ (24g) Zn II
B22 = − (x4 + z4 ) a2 + (x4 − z4 ) a3 = −z4 a x̂ + x4 a ŷ − x4 a ẑ (24g) Zn II
B23 = (x4 + z4 ) a1 + 2x4 a2 + (x4 + z4 ) a3 = x4 a x̂ + z4 a ŷ + x4 a ẑ (24g) Zn II
B24 = (z4 − x4 ) a1 − 2x4 a2 + (z4 − x4 ) a3 = −x4 a x̂ + z4 a ŷ − x4 a ẑ (24g) Zn II
B25 = − (x4 + z4 ) a1 + (x4 − z4 ) a3 = x4 a x̂ − z4 a ŷ − x4 a ẑ (24g) Zn II
B26 = (x4 − z4 ) a1 − (x4 + z4 ) a3 = −x4 a x̂ − z4 a ŷ + x4 a ẑ (24g) Zn II

References:
- O. Gourdon, D. Gout, D. J. Williams, T. Proffen, S. Hobbs, and G. J. Miller, Atomic Distributions in the γ-Brass Structure
of the Cu-Zn System: A Structural and Theoretical Study, Inorg. Chem. 46, 251–260 (2007), doi:10.1021/ic0616380.

Geometry files:
- CIF: pp. 769
- POSCAR: pp. 769

552
High-Pressure cI16 Li Structure: A_cI16_220_c

Prototype : Li
AFLOW prototype label : A_cI16_220_c
Strukturbericht designation : None
Pearson symbol : cI16
Space group number : 220
Space group symbol : I4̄3d
AFLOW prototype command : aflow --proto=A_cI16_220_c
--params=a, x1

Other compounds with this structure:

• Na (under pressure)

• This is a high-pressure phase of lithium. We use the data from (Hanfland, 2000) at 38.9 GPa. When x1 = 0 this
becomes a body-centered cubic (A2) system. We have used the fact that all vectors of the form (±a/2x̂ ± a/2ŷ ± a/2ẑ)
are primitive vectors of the body-centered cubic lattice to simplify the positions of some atoms in both lattice and
Cartesian coordinates.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

553
 B1 = 2x1 a1 + 2x1 a2 + 2x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (16c) Li
   
B2 = 1
2 a 1 + 1
2 − 2x 1 a3 = −x1 a x̂ + 21 − x1 a ŷ + x1 a ẑ (16c) Li
   
B3 = 2 − 2x1 a2 + 2 a3
1 1
= 1
2 − x 1 a x̂ + x1 a ŷ − x1 a ẑ (16c) Li
   
B4 = 2 − 2x1 a1 + 2 a2
1 1
= +x1 a x̂ − x1 a ŷ 12 − x1 a ẑ (16c) Li
       
B5 = 1
2 + 2x 1 a 1 + 1
2 + 2x 1 a2 + = 1
4 + x 1 a x̂ + 1
+ x1 a ŷ + (16c) Li
  4
2 + 2x1 a3 4 + x1 a ẑ
1 1
   
B6 = 1
2 a1 − 2x1 a3 = 4 − x1 a x̂ + 4 − x1 a ŷ +
3 1
(16c) Li
4 + x1 a ẑ
1
   
B7 = −2x1 a1 + 12 a2 = 4 + x1 a x̂ + 4 − x1 a ŷ +
1 3
(16c) Li
1
4 − x1 a ẑ
   
B8 = −2x1 a2 + 12 a3 = 4 − x1 a x̂ + 4 + x1 a ŷ +
1 1
(16c) Li
3
4 − x1 a ẑ

References:
- M. Hanfland, K. Syassen, N. E. Christensen, and D. L. Novikov, New high-pressure phases of lithium, Nature 408,
174–178 (2000), doi:10.1038/35041515.

Geometry files:
- CIF: pp. 769
- POSCAR: pp. 770

554
Pu2C3 (D5c) Structure: A3B2_cI40_220_d_c

Prototype : Pu2 C3
AFLOW prototype label : A3B2_cI40_220_d_c
Strukturbericht designation : D5c
Pearson symbol : cI40
Space group number : 220
Space group symbol : I4̄3d
AFLOW prototype command : aflow --proto=A3B2_cI40_220_d_c
--params=a, x1 , x2

Other compounds with this structure:

• Am2 C3 , C3 Ce2 , C3 Hf2 , Ru2 Y3 , C3 U2 , Er3 Ru2 , C3 Y2 , many others.

• We use the data for 240 Pu.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:

555
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 2x1 a1 + 2x1 a2 + 2x1 a3 = x1 a x̂ + x1 a ŷ + x1 a ẑ (16c) Pu
   
B2 = 1
2 a1 + 1
2 − 2x 1 a3 = −x1 a x̂ + 21 − x1 a ŷ + x1 a ẑ (16c) Pu
   
B3 = 2 − 2x1 a2 + 2 a3
1 1
= 1
2 − x 1 a x̂ + x1 a ŷ − x1 a ẑ (16c) Pu
   
B4 = 2 − 2x1 a1 + 2 a2
1 1
= +x1 a x̂ − x1 a ŷ 21 − x1 a ẑ (16c) Pu
       
B5 = 2 + 2x1  a1 + 2+ 2x1 a2 +
1 1
= 4 + x1 a x̂ + 4 + x1 a ŷ +
1 1
(16c) Pu
2 + 2x1 a3 4 + x1 a ẑ
1 1
   
B6 = 1
2 a1 − 2x1 a3 = 4 − x1 a x̂ + 4 − x1 a ŷ +
3 1
(16c) Pu
4 + x1 a ẑ
1
   
B7 = −2x1 a1 + 12 a2 = 4 + x1 a x̂ + 4 − x1 a ŷ +
1 3
(16c) Pu
1
4 − x1 a ẑ
   
B8 = −2x1 a2 + 12 a3 = 4 − x1 a x̂ + 4 + x1 a ŷ +
1 1
(16c) Pu
3
4 − x1 a ẑ
 
B9 = 1
4 a1 + 14 + x2 a2 + x2 a3 = x2 a x̂ + 41 a ẑ (24d) C
   
B10 = 4 a1 + 4 − x2 a2 + 2 − x2 a3
3 1 1
= −x2 a x̂ + 21 a ŷ + 14 a ẑ (24d) C
 
B11 = x2 a1 + 14 a2 + 41 + x2 a3 = 1
4 a x̂ + x2 a ŷ (24d) C
   
B12 = 2 − x2 a1 + 4 a2 + 4 − x2 a3
1 3 1
= 1
4 a x̂ − x2 a ŷ + 12 a ẑ (24d) C
 
B13 = 1
4 + x 2 a1 + x2 a2 + 14 a3 = 1
4 a ŷ + x2 a ẑ (24d) C
   
B14 = 1
4 − x 2 a 1 + 1
2 − x 2 a2 + 34 a3 = 1
2 a x̂ + 14 a ŷ − x2 a ẑ (24d) C
     
B15 = 3
4 + x 2 a 1 + 3
4 a2 + 1
2 + x2 a3 = 1
4 a x̂ + 1
4 + x 2 a ŷ + 21 a ẑ (24d) C
   
B16 = 4 − x2 a1 + 4 a2 − x2 a3
3 1
= 4 a x̂ + 4 − x2 a ŷ + 2 a ẑ
3 1 1
(24d) C
     
B17 = 3
4 a1 + 1
2 + x 2 a2 + 3
4 + x2 a3 = 4 + x2 a x̂ + 2 a ŷ + 4 a ẑ
1 1 1
(24d) C
   
B18 = 4 a1 − x2 a2 + 4 − x2 a3
1 3
= 4 − x2 a x̂ + 2 a ŷ + 4 a ẑ
1 1 3
(24d) C
     
B19 = 2 + x2 a1 + 4 + x2 a2 + 4 a3
1 3 3
= 2 a x̂ + 4 a ŷ + 4 + x2 a ẑ
1 1 1
(24d) C
   
B20 = −x2 a1 + 34 − x2 a2 + 14 a3 = 2 a x̂ + 4 a ŷ + 4 − x2 a ẑ
1 3 1
(24d) C

References:
- J. L. Green, G. P. Arnold, J. A. Leary, and N. G. Nereson, Crystallographic and magnetic ordering studies of plutonium
carbides using neutron diffraction, J. Nucl. Mater. 34, 281–289 (1970), doi:10.1016/0022-3115(70)90194-7.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1993.

Geometry files:
- CIF: pp. 770
- POSCAR: pp. 770

556
CsCl (B2) Structure: AB_cP2_221_b_a

Prototype : CsCl
AFLOW prototype label : AB_cP2_221_b_a
Strukturbericht designation : B2
Pearson symbol : cP2
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=AB_cP2_221_b_a
--params=a

Other compounds with this structure:

• CsBr, CsI, RbCl, AlCo, AgZn, BeCu, MgCe, RuAl, SrTl

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cs
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (1b) Cl

References:
- V. Ganesan and K. S. Girirajan, Lattice parameter and thermal expansion of CsCl and CsBr by x-ray powder diffraction.
I. Thermal expansion of CsCl from room temperature to 90◦ K, Pramana – Journal of Physics 27, 469–474 (1986).

557
Geometry files:
- CIF: pp. 771
- POSCAR: pp. 771

558
NbO Structure: AB_cP6_221_c_d

Prototype : NbO
AFLOW prototype label : AB_cP6_221_c_d
Strukturbericht designation : None
Pearson symbol : cP6
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=AB_cP6_221_c_d
--params=a

• This is the NaCl (B1) structure with 25% ordered vacancies on both the Na and Cl sites.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 21 a ẑ (3c) Nb
B2 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 21 a ẑ (3c) Nb
B3 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (3c) Nb
B4 = 1
2 a1 = 1
2 a x̂ (3d) O
B5 = 1
2 a2 = 1
2 a ŷ (3d) O
B6 = 1
2 a3 = 1
2 a ẑ (3d) O

559
References:
- A. L. Bowman, T. C. Wallace, J. L. Yarnell, and R. G. Wenzel, The crystal structure of niobium monoxide, Acta Cryst. 21,
843 (1966), doi:10.1107/S0365110X66004043.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4535.

Geometry files:
- CIF: pp. 771
- POSCAR: pp. 772

560
Cubic Perovskite (CaTiO3, E21) Structure:
AB3C_cP5_221_a_c_b

Prototype : CaTiO3
AFLOW prototype label : AB3C_cP5_221_a_c_b
Strukturbericht designation : E21
Pearson symbol : cP5
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=AB3C_cP5_221_a_c_b
--params=a

Other compounds with this structure:

• BaTiO3 , PbTiO3 , PbZrO3

• Cubic perovskite is actually the high-temperature phase of the compounds listed below. The ground states are usually
distorted perovskite structures. Many of these substances are ferroelectric. By removing one atom type we get various
structures, all with space group Pm3̄m : Removing the calcium atoms leads to the α-ReO3 (D09 ) structure; removing
the titanium atoms leads to the Cu3 Au (L12 ) structure; removing the oxygen atoms leads to the CsCl (B2) structure;
removing the calcium or titanium and the oxygen atoms leads to the simple cubic (Ah ) structure.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

561
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Ca
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (1b) Ti
B3 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 21 a ẑ (3c) O
B4 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 21 a ẑ (3c) O
B5 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (3c) O

References:
- T. Barth, Die Kristallstruktur von Perowskit und verwandten Verbindungen, Norsk. Geol. Tidssk. 8, 14–19 (1925).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 772
- POSCAR: pp. 772

562
Model of Austenite Structure (cP32):
AB27CD3_cP32_221_a_dij_b_c

Prototype : CrFe27 MoNi3

AFLOW prototype label : AB27CD3_cP32_221_a_dij_b_c
Strukturbericht designation : None
Pearson symbol : cP32
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=AB27CD3_cP32_221_a_dij_b_c
--params=a, y5 , y6

• Austenitic steels are alloys of iron and other metals with an averaged face-centered cubic structure. This model repre-
sents one approximation for an austenite steel. It is not meant to represent a real steel, and the selection of atom types
for each Wyckoff position is arbitrary. Note that when y5 = y6 = 1/4 all the atoms are on sites of an fcc lattice.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cr

563
 B2 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 12 a ŷ + 21 a ẑ (1b) Mo
B3 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 12 a ẑ (3c) Ni
B4 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 12 a ẑ (3c) Ni
B5 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 21 a ŷ (3c) Ni
B6 = 1
2 a1 = 1
2 a x̂ (3d) Fe I
B7 = 1
2 a2 = 1
2 a ŷ (3d) Fe I
B8 = 1
2 a3 = 1
2 a ẑ (3d) Fe I
B9 = y5 a2 + y5 a3 = y5 a ŷ + y5 a ẑ (12i) Fe II
B10 = −y5 a2 + y5 a3 = −y5 a ŷ + y5 a ẑ (12i) Fe II
B11 = y5 a2 − y5 a3 = y5 a ŷ − y5 a ẑ (12i) Fe II
B12 = −y5 a2 − y5 a3 = −y5 a ŷ − y5 a ẑ (12i) Fe II
B13 = y5 a1 + y5 a3 = y5 a x̂ + y5 a ẑ (12i) Fe II
B14 = −y5 a1 + y5 a3 = −y5 a x̂ + y5 a ẑ (12i) Fe II
B15 = y5 a1 − y5 a3 = y5 a x̂ − y5 a ẑ (12i) Fe II
B16 = −y5 a1 − y5 a3 = −y5 a x̂ − y5 a ẑ (12i) Fe II
B17 = y5 a1 + y5 a2 = y5 a x̂ + y5 a ŷ (12i) Fe II
B18 = −y5 a1 + y5 a2 = −y5 a x̂ + y5 a ŷ (12i) Fe II
B19 = y5 a1 − y5 a2 = y5 a x̂ − y5 a ŷ (12i) Fe II
B20 = −y5 a1 − y5 a2 = −y5 a x̂ − y5 a ŷ (12i) Fe II
B21 = 1
2 a1 + y6 a2 + y6 a3 = 1
2 a x̂ + y6 a ŷ + y6 a ẑ (12 j) Fe III
B22 = 1
2 a1 − y6 a2 + y6 a3 = 1
2 a x̂ − y6 a ŷ + y6 a ẑ (12 j) Fe III
B23 = 1
2 a1 + y6 a2 − y6 a3 = 1
2 a x̂ + y6 a ŷ − y6 a ẑ (12 j) Fe III
B24 = 1
2 a1 − y6 a2 − y6 a3 = 1
2 a x̂ − y6 a ŷ − y6 a ẑ (12 j) Fe III
B25 = y6 a1 + 21 a2 + y6 a3 = y6 a x̂ + 12 a ŷ + y6 a ẑ (12 j) Fe III
B26 = −y6 a1 + 21 a2 + y6 a3 = −y6 a x̂ + 21 a ŷ + y6 a ẑ (12 j) Fe III
B27 = y6 a1 + 12 a2 − y6 a3 = y6 a x̂ + 12 a ŷ − y6 a ẑ (12 j) Fe III
B28 = −y6 a1 + 21 a2 − y6 a3 = −y6 a x̂ + 21 a ŷ − y6 a ẑ (12 j) Fe III
B29 = y6 a1 + y6 a2 + 12 a3 = y6 a x̂ + y6 a ŷ + 21 a ẑ (12 j) Fe III
B30 = −y6 a1 + y6 a2 + 12 a3 = −y6 a x̂ + y6 a ŷ + 21 a ẑ (12 j) Fe III
B31 = y6 a1 − y6 a2 + 12 a3 = y6 a x̂ − y6 a ŷ + 21 a ẑ (12 j) Fe III
B32 = −y6 a1 − y6 a2 + 12 a3 = −y6 a x̂ − y6 a ŷ + 21 a ẑ (12 j) Fe III

References:
- M. J. Mehl, Hypothetical cP32 Austenite Structure.

Geometry files:
- CIF: pp. 772
- POSCAR: pp. 773

564
Cu3Au (L12) Structure: AB3_cP4_221_a_c

Prototype : Cu3 Au
AFLOW prototype label : AB3_cP4_221_a_c
Strukturbericht designation : L12
Pearson symbol : cP4
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=AB3_cP4_221_a_c
--params=a

Other compounds with this structure:

• Ni3 Al, Al3 Li (metastable), TiPt3

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Au
B2 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 21 a ẑ (3c) Cu
B3 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 21 a ẑ (3c) Cu
B4 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (3c) Cu

565
References:
- E. A. Owen and Y. H. Liu, The Thermal Expansion of the Gold-Copper Alloy AuCu3 , Phil. Mag. 38, 354–360 (1947),
doi:10.1080/14786444708521607.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1273.

Geometry files:
- CIF: pp. 773
- POSCAR: pp. 774

566
α-Po (Ah) Structure: A_cP1_221_a

Prototype : α-Po
AFLOW prototype label : A_cP1_221_a
Strukturbericht designation : Ah
Pearson symbol : cP1
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=A_cP1_221_a
--params=a

• This is a simple cubic lattice. Polonium is the only element known with this ground state. Originally, Po was assigned
Strukturbericht designation: A19, which is now considered to be incorrect. (Donohue, 1982, pp. 390)

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Po

References:
- W. H. Beamer and C. R. Maxwell, The Crystal Structure of Polonium, J. Chem. Phys. 14, 569 (1946),
doi:10.1063/1.1724201.

567
Found in:
- J. Donohue, The Structure of the Elements (Robert E. Krieger Publishing Company, Malabar, Florida, 1982), pp. 390-391.

Geometry files:
- CIF: pp. 774
- POSCAR: pp. 774

568
BaHg11 (D2e) Structure: AB11_cP36_221_c_agij

Prototype : BaHg11
AFLOW prototype label : AB11_cP36_221_c_agij
Strukturbericht designation : D2e
Pearson symbol : cP36
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=AB11_cP36_221_c_agij
--params=a, x3 , y4 , y5

Other compounds with this structure:

• “A number of Hg and Cd phases with Group I or IIA metals or rare earths.” (Pearson 1972) pp. 751-752.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

569
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Hg I
B2 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 12 a ẑ (3c) Ba
B3 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 12 a ẑ (3c) Ba
B4 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (3c) Ba
B5 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (8g) Hg II
B6 = −x3 a1 − x3 a2 + x3 a3 = −x3 a x̂ − x3 a ŷ + x3 a ẑ (8g) Hg II
B7 = −x3 a1 + x3 a2 − x3 a3 = −x3 a x̂ + x3 a ŷ − x3 a ẑ (8g) Hg II
B8 = x3 a1 − x3 a2 − x3 a3 = x3 a x̂ − x3 a ŷ − x3 a ẑ (8g) Hg II
B9 = x3 a1 + x3 a2 − x3 a3 = x3 a x̂ + x3 a ŷ − x3 a ẑ (8g) Hg II
B10 = −x3 a1 − x3 a2 − x3 a3 = −x3 a x̂ − x3 a ŷ − x3 a ẑ (8g) Hg II
B11 = x3 a1 − x3 a2 + x3 a3 = x3 a x̂ − x3 a ŷ + x3 a ẑ (8g) Hg II
B12 = −x3 a1 + x3 a2 + x3 a3 = −x3 a x̂ + x3 a ŷ + x3 a ẑ (8g) Hg II
B13 = y4 a2 + y4 a3 = y4 a ŷ + y4 a ẑ (12i) Hg III
B14 = y4 a2 − y4 a3 = y4 a ŷ − y4 a ẑ (12i) Hg III
B15 = −y4 a2 + y4 a3 = −y4 a ŷ + y4 a ẑ (12i) Hg III
B16 = −y4 a2 − y4 a3 = −y4 a ŷ − y4 a ẑ (12i) Hg III
B17 = y4 a1 + y4 a3 = y4 a x̂ + y4 a ẑ (12i) Hg III
B18 = y4 a1 − y4 a3 = y4 a x̂ − y4 a ẑ (12i) Hg III
B19 = −y4 a1 + y4 a3 = −y4 a x̂ + y4 a ẑ (12i) Hg III
B20 = −y4 a1 − y4 a3 = −y4 a x̂ − y4 a ẑ (12i) Hg III
B21 = y4 a1 + y4 a2 = y4 a x̂ + y4 a ŷ (12i) Hg III
B22 = y4 a1 − y4 a2 = y4 a x̂ − y4 a ŷ (12i) Hg III
B23 = −y4 a1 + y4 a2 = −y4 a x̂ + y4 a ŷ (12i) Hg III
B24 = −y4 a1 − y4 a2 = −y4 a x̂ − y4 a ŷ (12i) Hg III
B25 = 1
2 a1 + y5 a2 + y5 a3 = 1
2 a x̂ + y5 a ŷ + y5 a ẑ (12 j) Hg IV
B26 = 1
2 a1 + y5 a2 − y5 a3 = 1
2 a x̂ + y5 a ŷ − y5 a ẑ (12 j) Hg IV
B27 = 1
2 a1 − y5 a2 + y5 a3 = 1
2 a x̂ − y5 a ŷ + y5 a ẑ (12 j) Hg IV
B28 = 1
2 a1 − y5 a2 − y5 a3 = 1
2 a x̂ − y5 a ŷ − y5 a ẑ (12 j) Hg IV
B29 = y5 a1 + 21 a2 + y5 a3 = y5 a x̂ + 12 a ŷ + y5 a ẑ (12 j) Hg IV
B30 = y5 a1 + 21 a2 − y5 a3 = y5 a x̂ + 12 a ŷ − y5 a ẑ (12 j) Hg IV
B31 = −y5 a1 + 21 a2 + y5 a3 = −y5 a x̂ + 12 a ŷ + y5 a ẑ (12 j) Hg IV
B32 = −y5 a1 + 21 a2 − y5 a3 = −y5 a x̂ + 12 a ŷ − y5 a ẑ (12 j) Hg IV
B33 = y5 a1 + y5 a2 + 21 a3 = y5 a x̂ + y5 a ŷ + 21 a ẑ (12 j) Hg IV
B34 = y5 a1 − y5 a2 + 21 a3 = y5 a x̂ − y5 a ŷ + 21 a ẑ (12 j) Hg IV
B35 = −y5 a1 + y5 a2 + 21 a3 = −y5 a x̂ + y5 a ŷ + 21 a ẑ (12 j) Hg IV
B36 = −y5 a1 − y5 a2 + 12 a3 = −y5 a x̂ − y5 a ŷ + 21 a ẑ (12 j) Hg IV

570
References:
- G. Peyronel, Struttura della fase BaHg11 , Gazz. Chim. Ital. 82, 679–690 (1952).

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 774
- POSCAR: pp. 775

571
Model of Ferrite Structure (cP16):
AB11CD3_cP16_221_a_dg_b_c

Prototype : CrFe11 MoNi3

AFLOW prototype label : AB11CD3_cP16_221_a_dg_b_c
Strukturbericht designation : None
Pearson symbol : cP16
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=AB11CD3_cP16_221_a_dg_b_c
--params=a, x5

• Ferritic steels are alloys of iron and other metals with an averaged body-centered cubic structure. This model represents
one approximation for a ferritic steel. It is not meant to represent a real steel, and the selection of atom types for each
Wyckoff position is arbitrary. Note that when x5 = 1/4 all the atoms are on sites of a bcc lattice.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Cr
B2 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 21 a ŷ + 12 a ẑ (1b) Mo

572
 B3 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 12 a ẑ (3c) Ni
B4 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 12 a ẑ (3c) Ni
B5 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (3c) Ni
B6 = 1
2 a1 = 1
2 a x̂ (3d) Fe I
B7 = 1
2 a2 = 1
2 a ŷ (3d) Fe I
B8 = 1
2 a3 = 1
2 a ẑ (3d) Fe I
B9 = x5 a1 + x5 a2 + x5 a3 = x5 a x̂ + x5 a ŷ + x5 a ẑ (8g) Fe II
B10 = −x5 a1 − x5 a2 + x5 a3 = −x5 a x̂ − x5 a ŷ + x5 a ẑ (8g) Fe II
B11 = −x5 a1 + x5 a2 − x5 a3 = −x5 a x̂ + x5 a ŷ − x5 a ẑ (8g) Fe II
B12 = x5 a1 − x5 a2 − x5 a3 = x5 a x̂ − x5 a ŷ − x5 a ẑ (8g) Fe II
B13 = x5 a1 + x5 a2 − x5 a3 = x5 a x̂ + x5 a ŷ − x5 a ẑ (8g) Fe II
B14 = −x5 a1 − x5 a2 − x5 a3 = −x5 a x̂ − x5 a ŷ − x5 a ẑ (8g) Fe II
B15 = x5 a1 − x5 a2 + x5 a3 = x5 a x̂ − x5 a ŷ + x5 a ẑ (8g) Fe II
B16 = −x5 a1 + x5 a2 + x5 a3 = −x5 a x̂ + x5 a ŷ + x5 a ẑ (8g) Fe II

References:
- M. J. Mehl, Hypothetical cP16 Ferrite Structure.

Geometry files:
- CIF: pp. 775
- POSCAR: pp. 776

573
α-ReO3 (D09) Structure: A3B_cP4_221_d_a

Prototype : α-ReO3
AFLOW prototype label : A3B_cP4_221_d_a
Strukturbericht designation : D09
Pearson symbol : cP4
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=A3B_cP4_221_d_a
--params=a

Other compounds with this structure:

• Cu3 N, WO3 , UO3

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Re
B2 = 1
2 a1 = 1
2 a x̂ (3d) O
B3 = 1
2 a2 = 1
2 a ŷ (3d) O
B4 = 1
2 a3 = 1
2 a ẑ (3d) O

574
References:
- K. Meisel, Rheniumtrioxyd. III. Mitteilung. Über die Kristallstruktur des Rheniumtrioxyds, Z. Anorg. Allg. Chem. 207,
121–128 (1932), doi:10.1002/zaac.19322070113.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 776
- POSCAR: pp. 776

575
CaB6 (D21) Structure: A6B_cP7_221_f_a

Prototype : CaB6
AFLOW prototype label : A6B_cP7_221_f_a
Strukturbericht designation : D21
Pearson symbol : cP7
Space group number : 221
Space group symbol : Pm3̄m
AFLOW prototype command : aflow --proto=A6B_cP7_221_f_a
--params=a, x2

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (1a) Ca
B2 = x2 a1 + 12 a2 + 12 a3 = x2 a x̂ + 21 a ŷ + 21 a ẑ (6 f ) B
B3 = −x2 a1 + 12 a2 + 12 a3 = −x2 a x̂ + 21 a ŷ + 21 a ẑ (6 f ) B
B4 = 1
2 a1 + x2 a2 + 12 a3 = 1
2 a x̂ + x2 a ŷ + 21 a ẑ (6 f ) B
B5 = 1
2 a1 − x2 a2 + 12 a3 = 1
2 a x̂ − x2 a ŷ + 21 a ẑ (6 f ) B
B6 = 1
2 a1 + 12 a2 + x2 a3 = 1
2 a x̂ + 12 a ŷ + x2 a ẑ (6 f ) B
B7 = 1
2 a1 + 12 a2 − x2 a3 = 1
2 a x̂ + 12 a ŷ − x2 a ẑ (6 f ) B

576
References:
- Z. Yahia, S. Turrell, G. Turrell, and J. P. Mercurio, Infrared and Raman spectra of hexaborides: force-field calculations,
and isotopic effects, J. Mol. Struct. 224, 303–312 (1990), doi:10.1016/0022-2860(90)87025-S.

Geometry files:
- CIF: pp. 776
- POSCAR: pp. 777

577
Cr3Si (A15) Structure: A3B_cP8_223_c_a

Prototype : Cr3 Si
AFLOW prototype label : A3B_cP8_223_c_a
Strukturbericht designation : A15
Pearson symbol : cP8
Space group number : 223
Space group symbol : Pm3̄n
AFLOW prototype command : aflow --proto=A3B_cP8_223_c_a
--params=a

Other compounds with this structure:

• β-W, Nb3 Al, CdV3 , Cr3 O, Ti3 Sb, Ti3 Au, many more

• The “A” Strukturbericht designation comes from the fact that this is also the structure of β-W.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Si
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (2a) Si
B3 = 1
4 a1 + 12 a3 = 1
4 a x̂ + 21 a ẑ (6c) Cr

578
 B4 = 3
4 a1 + 12 a3 = 3
4 a x̂ + 21 a ẑ (6c) Cr
B5 = 1
2 a1 + 14 a2 = 1
2 a x̂ + 14 a ŷ (6c) Cr
B6 = 1
2 a1 + 34 a2 = 1
2 a x̂ + 34 a ŷ (6c) Cr
B7 = 1
2 a2 + 14 a3 = 1
2 a ŷ + 41 a ẑ (6c) Cr
B8 = 1
2 a2 + 34 a3 = 1
2 a ŷ + 43 a ẑ (6c) Cr

References:
- W. Jauch, A. J. Schultz, and G. Heger, Single-crystal time-of-flight neutron diffraction of Cr3 Si and MnF2 comparison
with monochromatic-beam techniques, J. Appl. Crystallogr. 20, 117–119 (1987), doi:10.1107/S002188988708703X.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 2742.

Geometry files:
- CIF: pp. 777
- POSCAR: pp. 778

579
Si46 Clathrate Structure: A_cP46_223_dik

Prototype : Si
AFLOW prototype label : A_cP46_223_dik
Strukturbericht designation : None
Pearson symbol : cP46
Space group number : 223
Space group symbol : Pm3̄n
AFLOW prototype command : aflow --proto=A_cP46_223_dik
--params=a, x2 , y3 , z3

Other compounds with this structure:

• β-W, Nb3 Al, CdV3 , Cr3 O, Ti3 Sb, Ti3 Au, many more

• Silicon clathrates are open structures of pentagonal dodecahedra connected so that all of the silicon atoms have sp3
bonding. In nature these structures are stabilized by alkali impurity atoms. This structure and the Si34 structure are
proposed “pure” silicon clathrate structures. For more information about these structures and their possible stability,
see (Adams, 1994). Note that this is a theoretical description of a possible silicon clathrate crystal.

580
Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 12 a2 = 1
4 a x̂ + 21 a ŷ (6d) Si I
B2 = 3
4 a1 + 12 a2 = 3
4 a x̂ + 21 a ŷ (6d) Si I
B3 = 1
4 a2 + 12 a3 = 1
4 a ŷ + 12 a ẑ (6d) Si I
B4 = 3
4 a2 + 12 a3 = 3
4 a ŷ + 12 a ẑ (6d) Si I
B5 = 1
2 a1 + 14 a3 = 1
2 a x̂ + 14 a ẑ (6d) Si I
B6 = 1
2 a1 + 34 a3 = 1
2 a x̂ + 34 a ẑ (6d) Si I
B7 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (16i) Si II
B8 = −x2 a1 − x2 a2 + x2 a3 = −x2 a x̂ − x2 a ŷ + x2 a ẑ (16i) Si II
B9 = −x2 a1 + x2 a2 − x2 a3 = −x2 a x̂ + x2 a ŷ − x2 a ẑ (16i) Si II
B10 = x2 a1 − x2 a2 − x2 a3 = x2 a x̂ − x2 a ŷ − x2 a ẑ (16i) Si II
       
B11 = 1
2 + x 2 a 1 + 1
2 + x 2 a2 + = 1
2 + x2 a x̂ + 1
+ x 2 a ŷ + (16i) Si II
  2
1 1
2 − x2 a3 2 − x2 a ẑ
       
B12 = 2 − x2  a1 + 2 − x2 a2 +
1 1
= 2 − x2 a x̂ + 2 − x2 a ŷ +
1 1
(16i) Si II
1 1
2 − x2 a3 2 − x2 a ẑ
       
B13 = 2 + x2  a1 + 2 − x2 a2 +
1 1
= 2 + x2 a x̂ + 2 − x2 a ŷ +
1 1
(16i) Si II
2 + x2 a3 2 + x2 a ẑ
1 1
       
B14 = 2 − x2  a1 + 2 + x2 a2 +
1 1
= 2 − x2 a x̂ + 2 + x2 a ŷ +
1 1
(16i) Si II
2 + x2 a3 2 + x2 a ẑ
1 1

B15 = −x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ − x2 a ŷ − x2 a ẑ (16i) Si II

B16 = x2 a1 + x2 a2 − x2 a3 = x2 a x̂ + x2 a ŷ − x2 a ẑ (16i) Si II
B17 = x2 a1 − x2 a2 + x2 a3 = x2 a x̂ − x2 a ŷ + x2 a ẑ (16i) Si II
B18 = −x2 a1 + x2 a2 + x2 a3 = −x2 a x̂ + x2 a ŷ + x2 a ẑ (16i) Si II
       
B19 = 2 − x2  a1 + 2 − x2 a2 +
1 1
= 2 − x2 a x̂ + 2 − x2 a ŷ +
1 1
(16i) Si II
2 + x2 a3 2 + x2 a ẑ
1 1
       
B20 = 1
2 + x 2 a 1 + 1
2 + x 2 a2 + = 1
2 + x2 a x̂ + 1
+ x 2 a ŷ + (16i) Si II
  2
2 + x2 a3 2 + x2 a ẑ
1 1
       
B21 = 1
2 − x 2 a 1 + 1
2 + x 2 a2 + = 1
2 − x2 a x̂ + 1
+ x 2 a ŷ + (16i) Si II
  2
1 1
2 − x2 a3 2 − x2 a ẑ

581
        
B22 = 1
2 + x2 a1 + 12 − x2 a2 + = 1
2 + x2 a x̂ + 21 − x2 a ŷ + (16i) Si II
   
1 1
2 − x 2 a3 2 − x 2 a ẑ
B23 = y3 a2 + z3 a3 = y3 a ŷ + z3 a ẑ (24k) Si III
B24 = −y3 a2 + z3 a3 = −y3 a ŷ + z3 a ẑ (24k) Si III
B25 = y3 a2 − z3 a3 = y3 a ŷ − z3 a ẑ (24k) Si III
B26 = −y3 a2 − z3 a3 = −y3 a ŷ − z3 a ẑ (24k) Si III
B27 = z3 a1 + y3 a3 = z3 a x̂ + y3 a ẑ (24k) Si III
B28 = −z3 a1 + y3 a3 = −z3 a x̂ + y3 a ẑ (24k) Si III
B29 = z3 a1 − y3 a3 = z3 a x̂ − y3 a ẑ (24k) Si III
B30 = −z3 a1 − y3 a3 = −z3 a x̂ − y3 a ẑ (24k) Si III
B31 = y3 a1 + z3 a2 = y3 a x̂ + z3 a ŷ (24k) Si III
B32 = −y3 a1 + z3 a2 = −y3 a x̂ + z3 a ŷ (24k) Si III
B33 = y3 a1 − z3 a2 = y3 a x̂ − z3 a ŷ (24k) Si III
B34 = −y3 a1 − z3 a2 = −y3 a x̂ − z3 a ŷ (24k) Si III
       
B35 = 1
2 + y 3 a 1 + 1
2 a2 + 1
2 − z 3 a3 = 1
2 + y 3 a x̂ + 1
2 a ŷ + 1
2 − z 3 a ẑ (24k) Si III
       
B36 = 2 − y3 a1 + 2 a2 + 2 − z3 a3
1 1 1
= 2 − y3 a x̂ + 2 a ŷ + 2 − z3 a ẑ
1 1 1
(24k) Si III
       
B37 = 1
2 + y 3 a 1 + 1
2 a2 + 1
2 + z 3 a3 = 1
2 + y 3 a x̂ + 1
2 a ŷ + 1
2 + z 3 a ẑ (24k) Si III
       
B38 = 2 − y3 a1 + 2 a2 + 2 + z3 a3
1 1 1
= 2 − y3 a x̂ + 2 a ŷ + 2 + z3 a ẑ
1 1 1
(24k) Si III
       
B39 = 2 a1 + 2 + z3 a2 + 2 − y3 a3
1 1 1
= 2 a x̂ + 2 + z3 a ŷ + 2 − y3 a ẑ
1 1 1
(24k) Si III
       
B40 = 2 a1 + 2 + z3 a2 + 2 + y3 a3
1 1 1
= 2 a x̂ + 2 + z3 a ŷ + 2 + y3 a ẑ
1 1 1
(24k) Si III
       
B41 = 2 a1 + 2 − z3 a2 + 2 − y3 a3
1 1 1
= 2 a x̂ + 2 − z3 a ŷ + 2 − y3 a ẑ
1 1 1
(24k) Si III
       
B42 = 2 a1 + 2 − z3 a2 + 2 + y3 a3
1 1 1
= 2 a x̂ + 2 − z3 a ŷ + 2 + y3 a ẑ
1 1 1
(24k) Si III
       
B43 = 2 + z3 a1 + 2 − y3 a2 + 2 a3
1 1 1
= 2 + z3 a x̂ + 2 − y3 a ŷ + 2 a ẑ
1 1 1
(24k) Si III
       
B44 = 2 + z3 a1 + 2 + y3 a2 + 2 a3
1 1 1
= 2 + z3 a x̂ + 2 + y3 a ŷ + 2 a ẑ
1 1 1
(24k) Si III
       
B45 = 2 − z3 a1 + 2 − y3 a2 + 2 a3
1 1 1
= 2 − z3 a x̂ + 2 − y3 a ŷ + 2 a ẑ
1 1 1
(24k) Si III
       
B46 = 1
2 − z 3 a 1 + 1
2 + y3 a2 + 12 a3 = 1
2 − z 3 a x̂ + 1
2 + y 3 a ŷ + 12 a ẑ (24k) Si III

References:
- G. B. Adams, M. O’Keeffe, A. A. Demkov, O. F. Sankey, and Y.-M. Huang, Wide-band-gap Si in open
fourfold-coordinated clathrate structures, Phys. Rev. B 49, 8048–8053 (1994), doi:10.1103/PhysRevB.49.8048.

Geometry files:
- CIF: pp. 778
- POSCAR: pp. 778

582
Cuprite (Cu2O, C3) Structure: A2B_cP6_224_b_a

Prototype : Cu2 O
AFLOW prototype label : A2B_cP6_224_b_a
Strukturbericht designation : C3
Pearson symbol : cP6
Space group number : 224
Space group symbol : Pn3̄m
AFLOW prototype command : aflow --proto=A2B_cP6_224_b_a
--params=a

• (Restori, 1986) gives the equilibrium lattice constant of Cu2 O as a = 4.627Å, but gives nearest-neighbor distances
which yield a lattice constant of 4.267Å. Since this value agrees with other sources, including those in (Downs, 2003),
we use it.

Simple Cubic primitive vectors:

a1 = a x̂
a2 = a ŷ
a3 = a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (2a) O
B2 = 3
4 a1 + 34 a2 + 43 a3 = 3
4 a x̂ + 43 a ŷ + 43 a ẑ (2a) O
B3 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4b) Cu
B4 = 1
2 a1 + 12 a2 = 1
2 a x̂ + 12 a ŷ (4b) Cu
B5 = 1
2 a1 + 12 a3 = 1
2 a x̂ + 21 a ẑ (4b) Cu
B6 = 1
2 a2 + 12 a3 = 1
2 a ŷ + 21 a ẑ (4b) Cu
583
References:
- R. Restori and D. Schwarzenbach, Charge Density in Cuprite, Cu2 O, Acta Crystallogr. Sect. B Struct. Sci. 42, 201–208
(1986), doi:10.1107/S0108768186098336.
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Found in:
- A. Kirfel and K. Eichhorn, Accurate structure analysis with synchrotron radiation. The electron density in Al2 O3 and
Cu2 O, Acta Crystallogr. Sect. A 46, 271–284 (1990), doi:10.1107/S0108767389012596.

Geometry files:
- CIF: pp. 778
- POSCAR: pp. 779

584
Ca7Ge Structure: A7B_cF32_225_bd_a

Prototype : Ca7 Ge
AFLOW prototype label : A7B_cF32_225_bd_a
Strukturbericht designation : None
Pearson symbol : cF32
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=A7B_cF32_225_bd_a
--params=a

Other compounds with this structure:

• LiPt7 , MoZn7
Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

585
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Ge
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (4b) Ca I
B3 = 1
2 a1 = 1
4 a ŷ + 41 a ẑ (24d) Ca II
B4 = 1
2 a2 + 12 a3 = 1
2 a x̂ + 41 a ŷ + 41 a ẑ (24d) Ca II
B5 = 1
2 a2 = 1
4 a x̂ + 41 a ẑ (24d) Ca II
B6 = 1
2 a1 + 12 a3 = 1
4 a x̂ + 21 a ŷ + 41 a ẑ (24d) Ca II
B7 = 1
2 a3 = 1
4 a x̂ + 14 a ŷ (24d) Ca II
B8 = 1
2 a1 + 12 a2 = 1
4 a x̂ + 41 a ŷ + 21 a ẑ (24d) Ca II

References:
- O. Helleis, H. Kandler, E. Leicht, W. Quiring, and E. Wölfel, Die Kristallstrukturen der intermetallischen Phasen
Ca33 Ge, Ca7 Ge, Ca3 Pb und Ca5 Pb3 , Z. Anorg. Allg. Chem. 320, 86–100 (1963), doi:10.1002/zaac.19633200113.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 779
- POSCAR: pp. 780

586
BiF3 (D03) Structure: AB3_cF16_225_a_bc

Prototype : BiF3
AFLOW prototype label : AB3_cF16_225_a_bc
Strukturbericht designation : D03
Pearson symbol : cF16
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=AB3_cF16_225_a_bc
--params=a

Other compounds with this structure:

• AlFe3 , BiFe3

• (Villars, 1991) corrects the original source, changing the positions of one third of the fluorine atoms so that the space
group becomes Fm3̄m, as is accepted for D03 . This structure is crystallographically equivalent to the Heusler (L21 )
structure.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

587
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Bi
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (4b) FI
B3 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) F II
B4 = 3
4 a1 + 34 a2 + 43 a3 = 3
4 a x̂ + 43 a ŷ + 43 a ẑ (8c) F II

References:
- O. Hassel and S. Nilssen, Der Kristallbau des BiF3 , Z. Anorganische Chemie 181, 172–176 (1929),
doi:10.1002/zaac.19291810117.
- F. Hund and R. Fricke, Der Kristallbau von α-BiF3 , Z. Anorganische Chemie 258, 198–204 (1949),
doi:10.1002/zaac.19492580310.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 1774.

Geometry files:
- CIF: pp. 780
- POSCAR: pp. 782

588
Model of Ferrite Structure (cF128):
A9B16C7_cF128_225_acd_2f_be

Prototype : Cr9 Fe16 Ni7

AFLOW prototype label : A9B16C7_cF128_225_acd_2f_be
Strukturbericht designation : None
Pearson symbol : cF128
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=A9B16C7_cF128_225_acd_2f_be
--params=a, x5 , x6 , x7

• Ferrite is steel with a bcc structure. This structure represents one possible ordering which might be found in an Fe-
Ni-Cr steel. Note that it is not meant to represent a real steel. If we use the special values x5 = 1/4, x6 = 1/8, and
x7 = 3/8, and replace the Ni atoms by Cr, then this structure reverts to CsCl (B2) with aB2 = 1/4a. If we replace both
the Ni and Cr atoms by Fe, then the structure becomes bcc, again with abcc = 1/4a.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

589
Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Cr I
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (4b) Ni I
B3 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) Cr II
B4 = 3
4 a1 + 34 a2 + 43 a3 = 3
4 a x̂ + 43 a ŷ + 43 a ẑ (8c) Cr II
B5 = 1
2 a1 = 1
4 a ŷ + 41 a ẑ (24d) Cr III
B6 = 1
2 a2 + 21 a3 = 1
2 a x̂ + 41 a ŷ + 41 a ẑ (24d) Cr III
B7 = 1
2 a2 = 1
4 a x̂ + 41 a ẑ (24d) Cr III
B8 = 1
2 a1 + 21 a3 = 1
4 a x̂ + 21 a ŷ + 41 a ẑ (24d) Cr III
B9 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ (24d) Cr III
B10 = 1
2 a1 + 21 a2 = 1
4 a x̂ + 41 a ŷ + 21 a ẑ (24d) Cr III
B11 = −x5 a1 + x5 a2 + x5 a3 = x5 a x̂ (24e) Ni II
B12 = x5 a1 − x5 a2 + x5 a3 = x5 a ŷ (24e) Ni II
B13 = x5 a1 + x5 a2 − x5 a3 = x5 a ẑ (24e) Ni II
B14 = x5 a1 − x5 a2 − x5 a3 = −x5 a x̂ (24e) Ni II
B15 = −x5 a1 + x5 a2 − x5 a3 = −x5 a ŷ (24e) Ni II
B16 = −x5 a1 − x5 a2 + x5 a3 = −x5 a ẑ (24e) Ni II
B17 = x6 a1 + x6 a2 + x6 a3 = x6 a x̂ + x6 a ŷ + x6 a ẑ (32 f ) Fe I
B18 = x6 a1 + x6 a2 − 3 x6 a3 = −x6 a x̂ − x6 a ŷ + x6 a ẑ (32 f ) Fe I
B19 = x6 a1 − 3 x6 a2 + x6 a3 = −x6 a x̂ + x6 a ŷ − x6 a ẑ (32 f ) Fe I
B20 = −3 x6 a1 + x6 a2 + x6 a3 = x6 a x̂ − x6 a ŷ − x6 a ẑ (32 f ) Fe I
B21 = −x6 a1 − x6 a2 + 3 x6 a3 = x6 a x̂ + x6 a ŷ − x6 a ẑ (32 f ) Fe I
B22 = −x6 a1 − x6 a2 − x6 a3 = −x6 a x̂ − x6 a ŷ − x6 a ẑ (32 f ) Fe I
B23 = −x6 a1 + 3 x6 a2 − x6 a3 = x6 a x̂ − x6 a ŷ + x6 a ẑ (32 f ) Fe I
B24 = 3 x6 a1 − x6 a2 − x6 a3 = −x6 a x̂ + x6 a ŷ + x6 a ẑ (32 f ) Fe I
B25 = x7 a1 + x7 a2 + x7 a3 = x7 a x̂ + x7 a ŷ + x7 a ẑ (32 f ) Fe II
B26 = x7 a1 + x7 a2 − 3 x7 a3 = −x7 a x̂ − x7 a ŷ + x7 a ẑ (32 f ) Fe II
B27 = x7 a1 − 3 x7 a2 + x7 a3 = −x7 a x̂ + x7 a ŷ − x7 a ẑ (32 f ) Fe II
B28 = −3 x7 a1 + x7 a2 + x7 a3 = x7 a x̂ − x7 a ŷ − x7 a ẑ (32 f ) Fe II
B29 = −x7 a1 − x7 a2 + 3 x7 a3 = x7 a x̂ + x7 a ŷ − x7 a ẑ (32 f ) Fe II
B30 = −x7 a1 − x7 a2 − x7 a3 = −x7 a x̂ − x7 a ŷ − x7 a ẑ (32 f ) Fe II
B31 = −x7 a1 + 3 x7 a2 − x7 a3 = x7 a x̂ − x7 a ŷ + x7 a ẑ (32 f ) Fe II
B32 = 3 x7 a1 − x7 a2 − x7 a3 = −x7 a x̂ + x7 a ŷ + x7 a ẑ (32 f ) Fe II

References:

590
- M. J. Mehl, Hypothetical cF128 Ferrite Structure

Geometry files:
- CIF: pp. 782
- POSCAR: pp. 783

591
UB12 Structure: A12B_cF52_225_i_a

Prototype : UB12
AFLOW prototype label : A12B_cF52_225_i_a
Strukturbericht designation : D2 f
Pearson symbol : cF52
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=A12B_cF52_225_i_a
--params=a, y2

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) U
     
B2 = 1
2 + 2 y 2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 1
2 + y 2 a ŷ + 1
2 + y2 a ẑ (48i) B
       
B3 = 1
2 a 1 + 1
2 + 2 y 2 a2 + 1
2 − 2 y 2 a3 = 2 a x̂ + 2 − y2 a ŷ + 2
1 1 1
+ y2 a ẑ (48i) B
       
B4 = 2 a1 + 2 − 2 y2 a2 + 2 + 2 y2 a3
1 1 1
= 2 a x̂ + 2 + y2 a ŷ + 2
1 1 1
− y2 a ẑ (48i) B
     
B5 = 2 − 2 y2 a1 + 2 a2 + 2 a3
1 1 1
= 2 a x̂ + 2 − y2 a ŷ + 2
1 1 1
− y2 a ẑ (48i) B

592
      
B6 = + 12 a1 + 21 + 2 y2 a2 + 12 a3 = 1
2+ y2 a x̂ + 12 a ŷ + 21 + y2 a ẑ (48i) B
       
B7 = 1
2 − 2 y2 a1 + 21 a2 + 12 + 2 y2 a3 = 1
2 + y2 a x̂ + 1
2 a ŷ 1
2 − y 2 a ẑ (48i) B
       
B8 = 1
2 + 2 y2 a1 + 21 a2 + 12 − 2 y2 a3 = 2 − y2 a x̂ + 2 a ŷ + 2 + y2 a ẑ
1 1 1
(48i) B
     
B9 = 1
2 a 1 + 1
2 − 2 y 2 a2 + 21 a3 = 1
2 − y2 a x̂ + 1
2 a ŷ 1
2 − y 2 a ẑ (48i) B
     
B10 = 1
2 a 1 + 1
2 a2 + 1
2 + 2 y 2 a3 = 2 + y2 a x̂ + 2 + y2 a ŷ + 2 a ẑ
1 1 1
(48i) B
       
B11 = 1
2 + 2 y2 a1 + 12 − 2 y2 a2 + 12 a3 = 2 − y2 a x̂ + 2 + y2 a ŷ + 2 a ẑ
1 1 1
(48i) B
       
B12 = 1
2 − 2 y2 a1 + 12 + 2 y2 a2 + 12 a3 = 2 + y2 a x̂ + 2 − y2 a ŷ + 2 a ẑ
1 1 1
(48i) B
     
B13 = 2 a1 + 2 a2 + 2 − 2 y2 a3
1 1 1
= 2 − y2 a x̂ + 2 − y2 a ŷ + 2 a ẑ
1 1 1
(48i) B

References:
- P. Blum and F. Bertaut, Contribution à l’Étude des Borures à Teneur Élevée en Bore, Acta Cryst. 7, 81–86 (1954),
doi:10.1107/S0365110X54000151.

Found in:
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley- Interscience, New York, London,
Sydney, Toronto, 1972), pp. 757-759.

Geometry files:
- CIF: pp. 783
- POSCAR: pp. 784

593
Fluorite (CaF2, C1) Structure: AB2_cF12_225_a_c

Prototype : CaF2
AFLOW prototype label : AB2_cF12_225_a_c
Strukturbericht designation : C1
Pearson symbol : cF12
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=AB2_cF12_225_a_c
--params=a

Other compounds with this structure:

• AmO2 , AuAl2 , AuIn2 , BaF2 , Be2 B, CO2 , CdF2 , CeO2 , CoSi2 , EuF2 , HgF2 , Ir2 P, Li2 O, Na2 O, NiSi2 , PtAl2 , Rb2 O,
SrCl2 , SrCl2 , SrF2 , ThO2 , ZrO2

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Ca
B2 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) F
B3 = 3
4 a1 + 34 a2 + 43 a3 = 3
4 a x̂ + 43 a ŷ + 43 a ẑ (8c) F

594
References:
- S. Speziale and T. S. Duffy, Single-crystal elastic constants of fluorite (CaF2 ) to 9.3 GPa, Phys. Chem. Miner. 29,
465–472 (2002), doi:10.1007/s00269-002-0250-x.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 785
- POSCAR: pp. 786

595
Cr23C6 (D84) Structure: A6B23_cF116_225_e_acfh

Prototype : Cr23 C6
AFLOW prototype label : A6B23_cF116_225_e_acfh
Strukturbericht designation : D84
Pearson symbol : cF116
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=A6B23_cF116_225_e_acfh
--params=a, x3 , x4 , y5

Other compounds with this structure:

• The general structure of this compound is M23 X6 where M=Fe, Cr, Ni, Mn, V, W, ..., or combinations thereof, and X =
C or B.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:

596
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Cr I
B2 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) Cr II
B3 = 3
4 a1 + 34 a2 + 43 a3 = 3
4 a x̂ + 43 a ŷ + 43 a ẑ (8c) Cr II
B4 = −x3 a1 + x3 a2 + x3 a3 = x3 a x̂ (24e) C
B5 = x3 a1 − x3 a2 + x3 a3 = x3 a ŷ (24e) C
B6 = x3 a1 + x3 a2 − x3 a3 = x3 a ẑ (24e) C
B7 = x3 a1 − x3 a2 − x3 a3 = −x3 a x̂ (24e) C
B8 = −x3 a1 + x3 a2 − x3 a3 = −x3 a ŷ (24e) C
B9 = −x3 a1 − x3 a2 + x3 a3 = −x3 a ẑ (24e) C
B10 = x4 a1 + x4 a2 + x4 a3 = x4 a x̂ + x4 a ŷ + x4 a ẑ (32 f ) Cr III
B11 = x4 a1 + x4 a2 − 3 x4 a3 = −x4 a x̂ − x4 a ŷ + x4 a ẑ (32 f ) Cr III
B12 = x4 a1 − 3 x4 a2 + x4 a3 = −x4 a x̂ + x4 a ŷ − x4 a ẑ (32 f ) Cr III
B13 = −3 x4 a1 + x4 a2 + x4 a3 = x4 a x̂ − x4 a ŷ − x4 a ẑ (32 f ) Cr III
B14 = −x4 a1 − x4 a2 + 3 x4 a3 = x4 a x̂ + x4 a ŷ − x4 a ẑ (32 f ) Cr III
B15 = −x4 a1 − x4 a2 − x4 a3 = −x4 a x̂ − x4 a ŷ − x4 a ẑ (32 f ) Cr III
B16 = −x4 a1 + 3 x4 a2 − x4 a3 = x4 a x̂ − x4 a ŷ + x4 a ẑ (32 f ) Cr III
B17 = 3 x4 a1 − x4 a2 − x4 a3 = −x4 a x̂ + x4 a ŷ + x4 a ẑ (32 f ) Cr III
B18 = 2 y5 a1 = y5 a ŷ + y5 a ẑ (48h) Cr IV
B19 = 2 y5 a2 − 2 y5 a3 = −y5 a ŷ + y5 a ẑ (48h) Cr IV
B20 = −2 y5 a2 + 2 y5 a3 = y5 a ŷ − y5 a ẑ (48h) Cr IV
B21 = −2 y5 a1 = −y5 a ŷ − y5 a ẑ (48h) Cr IV
B22 = 2 y5 a2 = y5 a x̂ + y5 a ẑ (48h) Cr IV
B23 = −2 y5 a1 + 2 y5 a3 = y5 a x̂ − y5 a ẑ (48h) Cr IV
B24 = 2 y5 a1 − 2 y5 a3 = −y5 a x̂ + y5 a ẑ (48h) Cr IV
B25 = −2 y5 a2 = −y5 a x̂ − y5 a ẑ (48h) Cr IV
B26 = 2 y5 a3 = y5 a x̂ + y5 a ŷ (48h) Cr IV
B27 = 2 y5 a1 − 2 y5 a2 = −y5 a x̂ + y5 a ŷ (48h) Cr IV
B28 = −2 y5 a1 + 2 y5 a2 = y5 a x̂ − y5 a ŷ (48h) Cr IV
B29 = −2 y5 a3 = −y5 a x̂ − y5 a ŷ (48h) Cr IV

References:
- A. L. Bowman, G. P. Arnold, E. K. Storms, and N. G. Nereson, The crystal structure of Cr23 C6 , Acta Crystallogr. Sect. B
Struct. Sci. 28, 3102–3103 (1972), doi:10.1107/S0567740872007526.

Geometry files:
- CIF: pp. 786
- POSCAR: pp. 787

597
Heusler (L21) Structure: AB2C_cF16_225_a_c_b

Prototype : AlCu2 Mn
AFLOW prototype label : AB2C_cF16_225_a_c_b
Strukturbericht designation : L21
Pearson symbol : cF16
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=AB2C_cF16_225_a_c_b
--params=a

Other compounds with this structure:

• AlNi2 Ti, AlNi2 Hf

• All of the atoms are located on the sites of a body-centered cubic lattice. If we replace the Mn atom by another copper
atom, the structure reduces to the crystallographically equivalent D03 lattice. Also see the C1b “half-Heusler” structure.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Al

598
 B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (4b) Mn
B3 = 1
4 a1 + 14 a2 + 41 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) Cu
B4 = 3
4 a1 + 34 a2 + 43 a3 = 3
4 a x̂ + 43 a ŷ + 43 a ẑ (8c) Cu

References:
- A. J. Bradley and J. W. Rodgers, The Crystal Structure of Heusler Alloys, Proc. R. Soc. A Math. Phys. Eng. Sci. 144,
340–359 (1934), doi:10.1098/rspa.1934.0053.

Geometry files:
- CIF: pp. 787
- POSCAR: pp. 788

599
Face-Centered Cubic (Cu, A1) Structure: A_cF4_225_a

Prototype : Cu
AFLOW prototype label : A_cF4_225_a
Strukturbericht designation : A1
Pearson symbol : cF4
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=A_cF4_225_a
--params=a

Other elements with this structure:

• Al, Cu, Ni, Sr, Rh, Pd, Ag, Ce, Tb, Ir, Pt, Au, Pb, Th
Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Cu

References:
- M. E. Straumanis and L. S. Yu, Lattice parameters, densities, expansion coefficients and perfection of structure of Cu and
of Cu-In α phase, Acta Crystallogr. Sect. A 25, 676–682 (1969), doi:10.1107/S0567739469001549.

Geometry files:

600
- CIF: pp. 789
- POSCAR: pp. 790

601
Model of Austenite Structure (cF108):
AB18C8_cF108_225_a_eh_f

Prototype : CrFe18 Ni8

AFLOW prototype label : AB18C8_cF108_225_a_eh_f
Strukturbericht designation : None
Pearson symbol : cF108
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=AB18C8_cF108_225_a_eh_f
--params=a, x2 , x3 , y4

• Austenitic steels are alloys of iron and other metals with an averaged face-centered cubic structure. If we set x2 = 1/3,
x3 = 2/3, and y4 = 2/3, the atoms are on the sites of an fcc lattice with lattice constant a f cc = 1/3a.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:

602
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Cr
B2 = −x2 a1 + x2 a2 + x2 a3 = x2 a x̂ (24e) Fe I
B3 = x2 a1 − x2 a2 + x2 a3 = x2 a ŷ (24e) Fe I
B4 = x2 a1 + x2 a2 − x2 a3 = x2 a ẑ (24e) Fe I
B5 = x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ (24e) Fe I
B6 = −x2 a1 + x2 a2 − x2 a3 = −x2 a ŷ (24e) Fe I
B7 = −x2 a1 − x2 a2 + x2 a3 = −x2 a ẑ (24e) Fe I
B8 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (32 f ) Ni
B9 = x3 a1 + x3 a2 − 3 x3 a3 = −x3 a x̂ − x3 a ŷ + x3 a ẑ (32 f ) Ni
B10 = x3 a1 − 3 x3 a2 + x3 a3 = −x3 a x̂ + x3 a ŷ − x3 a ẑ (32 f ) Ni
B11 = −3 x3 a1 + x3 a2 + x3 a3 = x3 a x̂ − x3 a ŷ − x3 a ẑ (32 f ) Ni
B12 = −x3 a1 − x3 a2 + 3 x3 a3 = x3 a x̂ + x3 a ŷ − x3 a ẑ (32 f ) Ni
B13 = −x3 a1 − x3 a2 − x3 a3 = −x3 a x̂ − x3 a ŷ − x3 a ẑ (32 f ) Ni
B14 = −x3 a1 + 3 x3 a2 − x3 a3 = x3 a x̂ − x3 a ŷ + x3 a ẑ (32 f ) Ni
B15 = 3 x3 a1 − x3 a2 − x3 a3 = −x3 a x̂ + x3 a ŷ + x3 a ẑ (32 f ) Ni
B16 = 2 y4 a1 = y4 a ŷ + y4 a ẑ (48h) Fe II
B17 = 2 y4 a2 − 2 y4 a3 = −y4 a ŷ + y4 a ẑ (48h) Fe II
B18 = −2 y4 a2 + 2 y4 a3 = y4 a ŷ − y4 a ẑ (48h) Fe II
B19 = −2 y4 a1 = −y4 a ŷ − y4 a ẑ (48h) Fe II
B20 = 2 y4 a2 = y4 a x̂ + y4 a ẑ (48h) Fe II
B21 = −2 y4 a1 + 2 y4 a3 = y4 a x̂ − y4 a ẑ (48h) Fe II
B22 = 2 y4 a1 − 2 y4 a3 = −y4 a x̂ + y4 a ẑ (48h) Fe II
B23 = −2 y4 a2 = −y4 a x̂ − y4 a ẑ (48h) Fe II
B24 = 2 y4 a3 = y4 a x̂ + y4 a ŷ (48h) Fe II
B25 = 2 y4 a1 − 2 y4 a2 = −y4 a x̂ + y4 a ŷ (48h) Fe II
B26 = −2 y4 a1 + 2 y4 a2 = y4 a x̂ − y4 a ŷ (48h) Fe II
B27 = −2 y4 a3 = −y4 a x̂ − y4 a ŷ (48h) Fe II

References:
- M. J. Mehl, Hypothetical cF108 Austenite Structure.

Geometry files:
- CIF: pp. 790
- POSCAR: pp. 791

603
Rock Salt (NaCl, B1) Structure: AB_cF8_225_a_b

Prototype : NaCl
AFLOW prototype label : AB_cF8_225_a_b
Strukturbericht designation : B1
Pearson symbol : cF8
Space group number : 225
Space group symbol : Fm3̄m
AFLOW prototype command : aflow --proto=AB_cF8_225_a_b
--params=a

Other compounds with this structure:

• AgCl, BaS, CaO, CeSe, DyAs, GdN, KBr, LaP, LiCl, LiF, MgO, NaBr, NaF, NiO, PrBi, PuC, RbF, ScN, SrO, TbTe,
UC, YN, YbO, ZrO

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (4a) Cl
B2 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (4b) Na

604
References:
- D. Walker, P. K. Verma, L. M. D. Cranswick, R. L. Jones, S. M. Clark, and S. Buhre, Halite-sylvite thermoelasticity, Am.
Mineral. 89, 204–210 (2004).

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 791
- POSCAR: pp. 792

605
Ideal β-Cristobalite (SiO2, C9) Structure: A2B_cF24_227_c_a

Prototype : SiO2
AFLOW prototype label : A2B_cF24_227_c_a
Strukturbericht designation : C9
Pearson symbol : cF24
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=A2B_cF24_227_c_a
--params=a

Other compounds with this structure:

• BeF2

• This is an idealized version of the high-temperature phase of α-cristobalite. (Peacor, 1973) concludes that the oxygen
atoms partially occupy the (96g) positions in the space group Fd3̄m. We average those positions to put the oxygen on
the (16c) sites.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:

606
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 18 a2 + 81 a3 = 1
8 a x̂ + 81 a ŷ + 81 a ẑ (8a) Si
B2 = 7
8 a1 + 78 a2 + 87 a3 = 7
8 a x̂ + 87 a ŷ + 87 a ẑ (8a) Si
B3 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (16c) O
B4 = 1
2 a3 = 1
4 a x̂ + 14 a ŷ (16c) O
B5 = 1
2 a2 = 1
4 a x̂ + 41 a ẑ (16c) O
B6 = 1
2 a1 = 1
4 a ŷ + 41 a ẑ (16c) O

References:
- D. R. Peacor, High-temperature single-crystal study of the cristobalite inversion, Zeitschrift für Kristallographie 138,
274–298 (1973), doi:10.1524/zkri.1973.138.1-4.274.

Found in:
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250
(2003).

Geometry files:
- CIF: pp. 792
- POSCAR: pp. 794

607
NiTi2 Structure: AB2_cF96_227_e_cf

Prototype : NiTi2
AFLOW prototype label : AB2_cF96_227_e_cf
Strukturbericht designation : None
Pearson symbol : cF96
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=AB2_cF96_227_e_cf
--params=a, x2 , x3

Other compounds with this structure:

• CoTi2 , CoZr2 , Cr2 Nb, FeTi2 , FeZr2 , Hf2 Ir, Hf2 Pt, IrZr2 , NiSc2 , PdSc2 , many others.

• We have used the fact that all vectors of the form (0, ± a/2, ± a/2), (± a/2, 0, ± a/2), and (± a/2, ± a/2, 0) are prim-
itive vectors of the face-centered cubic lattice to simplify the positions of some atoms in both lattice and Cartesian
coordinates
Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

608
Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (16c) Ti I
B2 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ (16c) Ti I
B3 = 1
2 a2 = 1
4 a x̂ + 41 a ẑ (16c) Ti I
B4 = 1
2 a1 = 1
4 a ŷ + 41 a ẑ (16c) Ti I
B5 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (32e) Ni
     
B6 = x2 a1 + x2 a2 + 21 − 3 x2 a3 = 4 − x2 a x̂ + 4 − x2 a ŷ + x2 a ẑ
1 1
(32e) Ni
     
B7 = x2 a1 + 21 − 3 x2 a2 + x2 a3 = 4 − x2 a x̂ + x2 a ŷ + 4 − x2 a ẑ
1 1
(32e) Ni
     
B8 = 2 − 3 x2 a1 + x2 a2 + x2 a3
1
= x2 a x̂ + 41 − x2 a ŷ + 41 − x2 a ẑ (32e) Ni
     
B9 = −x2 a1 − x2 a2 + 12 + 3 x2 a3 = 4 + x2 a x̂ + 4 + x2 a ŷ − x2 a ẑ
1 1
(32e) Ni
B10 = −x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ − x2 a ŷ − x2 a ẑ (32e) Ni
     
B11 = −x2 a1 + 21 + 3 x2 a2 − x2 a3 = 1
4 + x 2 a x̂ − x2 a ŷ + 1
4 + x 2 a ẑ (32e) Ni
     
B12 = 1
2 + 3 x 2 a1 − x2 a2 − x2 a3 = −x2 a x̂+ 14 + x2 a ŷ+ 14 + x2 a ẑ (32e) Ni
 
B13 = 4 − x3 a1 + x3 a2 + x3 a3
1
= x3 a x̂ + 81 a ŷ + 18 a ẑ (48 f ) Ti II
     
B14 = x3 a1 + 41 − x3 a2 + 14 − x3 a3 = 1
4 − x3 a x̂ + 81 a ŷ + 81 a ẑ (48 f ) Ti II
 
B15 = x3 a1 + 14 − x3 a2 + x3 a3 = a x̂ + x3 a ŷ + 81 a ẑ
1
8 (48 f ) Ti II
     
B16 = 1
4 − x 3 a 1 + x 3 a 2 + 1
4 − x 3 a3 = 1
8 a x̂ + 1
4 − x 3 a ŷ + 81 a ẑ (48 f ) Ti II
 
B17 = x3 a1 + x3 a2 + 14 − x3 a3 = a x̂ + 81 a ŷ + x3 a ẑ
1
8 (48 f ) Ti II
     
B18 = 4 − x3 a1 + 4 − x3 a2 + x3 a3
1 1
= 8 a x̂ + 8 a ŷ + 4 − x3 a ẑ
1 1 1
(48 f ) Ti II
     
B19 = x3 + 43 a1 − x3 a2 + x3 + 34 a3 = 8 a x̂ + x3 + 4 a ŷ + 8 a ẑ
3 3 3
(48 f ) Ti II
 
B20 = −x3 a1 + x3 + 34 a2 − x3 a3 = a x̂ − x3 a ŷ + 83 a ẑ
3
8 (48 f ) Ti II
     
B21 = −x3 a1 + x3 + 43 a2 + x3 + 34 a3 = x3 + 34 a x̂ + 38 a ŷ + 83 a ẑ (48 f ) Ti II
 
B22 = x3 + 34 a1 − x3 a2 − x3 a3 = −x3 a x̂ + 83 a ŷ + 38 a ẑ (48 f ) Ti II
 
B23 = −x3 a1 − x3 a2 + x3 + 43 a3 = a x̂ + 83 a ŷ − x3 a ẑ
3
8 (48 f ) Ti II
     
B24 = + x3 + 43 a1 + x3 + 34 a2 − x3 a3 = 3
8 a x̂ + 3
8 a ŷ + x 3 + 3
4 a ẑ (48 f ) Ti II

References:
- G. A. Yurko, J. W. Barton, and J. G. Parr, The crystal structure of Ti2 Ni, Acta Cryst. 12, 909–911 (1959),
doi:10.1107/S0365110X59002559.
Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4715.

Geometry files:
- CIF: pp. 794
- POSCAR: pp. 795

609
NaTl (B32) Structure: AB_cF16_227_a_b

Prototype : NaTl
AFLOW prototype label : AB_cF16_227_a_b
Strukturbericht designation : B32
Pearson symbol : cF16
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=AB_cF16_227_a_b
--params=a

• This is an example of a Zintl Phase.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 18 a2 + 81 a3 = 1
8 a x̂ + 81 a ŷ + 81 a ẑ (8a) Na
B2 = 7
8 a1 + 78 a2 + 87 a3 = 7
8 a x̂ + 87 a ŷ + 87 a ẑ (8a) Na
B3 = 3
8 a1 + 38 a2 + 83 a3 = 3
8 a x̂ + 83 a ŷ + 83 a ẑ (8b) Tl
B4 = 5
8 a1 + 58 a2 + 85 a3 = 5
8 a x̂ + 85 a ŷ + 85 a ẑ (8b) Tl
610
References:
- K. Kuriyama, S. Saito, and K. Iwamura, Ultrasonic study on the elastic moduli of the NaTl (B32) structure, J. Phys.
Chem. Solids 40, 457–461 (1979), doi:10.1016/0022-3697(79)90062-3.

Found in:
- P. Villars, Material Phases Data System ((MPDS), CH-6354 Vitznau, Switzerland, 2014). Accessed through the Springer
Materials site.

Geometry files:
- CIF: pp. 795
- POSCAR: pp. 796

611
Si34 Clathrate Structure: A_cF136_227_aeg

Prototype : Si
AFLOW prototype label : A_cF136_227_aeg
Strukturbericht designation : None
Pearson symbol : cF136
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=A_cF136_227_aeg
--params=a, x2 , x3 , z3

• Silicon clathrates are open structures of pentagonal dodecahedra connected so that all of the silicon atoms have sp3
bonding. In nature these structures are stabilized by alkali impurity atoms. This structure and the Si46 structure are
proposed “pure” silicon clathrate structures. For more information about these structures and their possible stability,
see (Adams, 1994). See (Gryko, 2000) for a possible experimental realization of this structure (Si34 Na x , were x is very
small). We have used the fact that all vectors of the form (0, ± a/2, ± a/2), (± a/2, 0, ± a/2), and (± a/2, ± a/2, 0) are
primitive vectors of the face-centered cubic lattice to simplify the positions of some atoms in both lattice and Cartesian
coordinates.

612
Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 1
8 a2 + 1
8 a3 = 1
8 a x̂ + 18 a ŷ + 81 a ẑ (8a) Si I
B2 = 7
8 a1 + 7
8 a2 + 7
8 a3 = 7
8 a x̂ + 78 a ŷ + 87 a ẑ (8a) Si I
B3 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (32e) Si II
     
B4 = x2 a1 + x2 a2 + 12 − 3 x2 a3 = 4 − x2 a x̂ + 4 − x2 a ŷ + x2 a ẑ
1 1
(32e) Si II
     
B5 = x2 a1 + 12 − 3 x2 a2 + x2 a3 = 4 − x2 a x̂ + x2 a ŷ + 4 − x2 a ẑ
1 1
(32e) Si II
     
B6 = 2 − 3 x2 a1 + x2 a2 + x2 a3
1
= x2 a x̂ + 14 − x2 a ŷ + 14 − x2 a ẑ (32e) Si II
     
B7 = −x2 a1 − x2 a2 + 12 + 3 x2 a3 = 4 + x2 a x̂ + 4 + x2 a ŷ − x2 a ẑ
1 1
(32e) Si II
B8 = −x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ − x2 a ŷ − x2 a ẑ (32e) Si II
     
B9 = −x2 a1 + 12 + 3 x2 a2 − x2 a3 = 4 + x2 a x̂ − x2 a ŷ + 4 + x2 a ẑ
1 1
(32e) Si II
     
B10 = 1
2 + 3 x2 a1 − x2 a2 − x2 a3 = −x2 a x̂+ 14 + x2 a ŷ+ 14 + x2 a ẑ (32e) Si II
B11 = z3 a1 + z3 a2 + (2x3 − z3 ) a3 = x3 a x̂ + x3 a ŷ + z3 a ẑ (96g) Si III
     
B12 = z3 a1 + z3 a2 + 21 − 2x3 − z3 a3 = 1
4 − x3 a x̂ + 1
4 − x 3 a ŷ + z3 a ẑ (96g) Si III
   
B13 =  (2x3 − z3) a1 + = 1
4 − x3 a x̂ + x 3 a ŷ + 1
4 − z 3 a ẑ (96g) Si III
− 2x3 − z3 a2 + z3 a3
1
2
     
B14 = 2 − 2x3 − z3 a1 +
1
= x3 a x̂ + 1
4 − x3 a ŷ + 41 − z3 a ẑ (96g) Si III
(2x3 − z3 ) a2 + z3 a3
B15 = (2x3 − z3 ) a1 + z3 a2 + z3 a3 = z3 a x̂ + x3 a ŷ + x3 a ẑ (96g) Si III
     
B16 = 2 − 2x3 − z3 a1 + z3 a2 + z3 a3
1
= z3 a x̂ + 14 − x3 a ŷ + 41 − x3 a ẑ (96g) Si III
   
B17 = z3 a 1 + (2x3 − z3) a2 + = 1
4 − z 3 a x̂ + 1
4 − x3 a ŷ + x3 a ẑ (96g) Si III
1
2 − 2x3 − z3 a3
     
B18 = z3 a1 + 21 − 2x3 − z3 a2 + = 1
4 − z3 a x̂ + x3 a ŷ + 41 − x3 a ẑ (96g) Si III
(2x3 − z3 ) a3
B19 = z3 a1 + (2x3 − z3 ) a2 + z3 a3 = x3 a x̂ + z3 a ŷ + x3 a ẑ (96g) Si III
     
B20 = z3 a1 + 21 − 2x3 − z3 a2 + z3 a3 = 4 − x3 a x̂ + z3 a ŷ + 4 − x3 a ẑ
1 1
(96g) Si III
     
B21 = 2 − 2x3 − z3 a1 + z3 a2 +
1
= x3 a x̂ + 14 − z3 a ŷ + 14 − x3 a ẑ (96g) Si III
(2x3 − z3 ) a3
   
B22 = (2x3 − z3 ) a1 + z3 a2 + = 1
4 − x3 a x̂ + 41 − z3 a ŷ + x3 a ẑ (96g) Si III
1
2 − 2x3 − z3 a3
     
B23 = −z3 a1 − z3 a2 + 12 + 2x3 + z3 a3 = 1
4 + x3 a x̂ + 41 + x3 a ŷ − z3 a ẑ (96g) Si III

613
 B24 = −z3 a1 − z3 a2 + (z3 − 2x3 ) a3 = −x3 a x̂ − x3 a ŷ − z3 a ẑ (96g) Si III
   
B25 =  (z3 − 2x3) a1 + = 1
4 + x3 a x̂ − x3 a ŷ + 41 + z3 a ẑ (96g) Si III
+ 2x3 + z3 a2 − z3 a3
1
2
     
B26 = 1
2 + 2x 3 + z3 a1 + = −x3 a x̂+ 1
4 + x3 a ŷ+ 14 + z3 a ẑ (96g) Si III
(z3 − 2x3 ) a2 − z3 a3
   
B27 = (z3− 2x3 ) a1 − z3 a2 + = 1
4 + x3 a x̂ + 41 + z3 a ŷ − x3 a ẑ (96g) Si III
2 + 2x3 + z3 a3
1
     
B28 = 1
2 + 2x 3 + z 3 a1 − z3 a2 + = −x3 a x̂+ 1
4 + z3 a ŷ+ 14 + x3 a ẑ (96g) Si III
(z3 − 2x3 ) a3
B29 = −z3 a1 + (z3 − 2x3 ) a2 − z3 a3 = −x3 a x̂ − z3 a ŷ − x3 a ẑ (96g) Si III
     
B30 = −z3 a1 + 21 + 2x3 + z3 a2 − z3 a3 = 4 + x3 a x̂ − z3 a ŷ + 4 + x3 a ẑ
1 1
(96g) Si III
   
B31 = −z3a1 + (z3 − 2x3 ) a2 + = 4 + z3 a x̂ + 4 + x3 a ŷ − x3 a ẑ
1 1
(96g) Si III
2 + 2x3 + z3 a3
1
     
B32 = −z3 a1 + 21 + 2x3 + z3 a2 + = 1
4 + z3 a x̂ − x3 a ŷ + 41 + x3 a ẑ (96g) Si III
(z3 − 2x3 ) a3
     
B33 = 1
2 + 2x 3 + z3 a1 − z3 a2 − z3 a3 = −z3 a x̂+ 1
4 + x3 a ŷ+ 14 + x3 a ẑ (96g) Si III
B34 = (z3 − 2x3 ) a1 − z3 a2 − z3 a3 = −z3 a x̂ − x3 a ŷ − x3 a ẑ (96g) Si III

References:
- G. B. Adams, M. O’Keeffe, A. A. Demkov, O. F. Sankey, and Y.-M. Huang, Wide-band-gap Si in open
fourfold-coordinated clathrate structures, Phys. Rev. B 49, 8048–8053 (1994), doi:10.1103/PhysRevB.49.8048.
- J. Gryko, P. F. McMillan, R. F. Marzke, G. K. Ramachandran, D. Patton, S. K. Deb, and O. F. Sankey, Low-density
framework form of crystalline silicon with a wide optical band gap, Phys. Rev. B 62, R7707–7710 (2000),
doi:10.1103/PhysRevB.62.R7707.

Geometry files:
- CIF: pp. 796
- POSCAR: pp. 798

614
Cu2Mg Cubic Laves Structure (C15): A2B_cF24_227_d_a

Prototype : Cu2 Mg
AFLOW prototype label : A2B_cF24_227_d_a
Strukturbericht designation : C15
Pearson symbol : cF24
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=A2B_cF24_227_d_a
--params=a

Other compounds with this structure:

• CsBi2 , RbBi2
Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 18 a2 + 81 a3 = 1
8 a x̂ + 81 a ŷ + 81 a ẑ (8a) Mg
B2 = 7
8 a1 + 78 a2 + 87 a3 = 7
8 a x̂ + 87 a ŷ + 87 a ẑ (8a) Mg
B3 = 1
2 a1 + 12 a2 + 21 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (16d) Cu

615
 B4 = 1
2 a1 + 12 a2 = 1
4 a x̂ + 41 a ŷ + 21 a ẑ (16d) Cu
B5 = 1
2 a1 + 12 a3 = 1
4 a x̂ + 21 a ŷ + 41 a ẑ (16d) Cu
B6 = 1
2 a2 + 12 a3 = 1
2 a x̂ + 41 a ŷ + 41 a ẑ (16d) Cu

References:
- J. B. Friauf, The Crystal Structures of Two Intermetallic Compounds, J. Am. Chem. Soc. 49, 3107–3114 (1927),
doi:10.1021/ja01411a017.

Found in:
- R. W. G. Wyckoff, Crystal Structures Vol. 1 (Wiley, 1963), 2nd edn, pp. 365-367.

Geometry files:
- CIF: pp. 798
- POSCAR: pp. 799

616
Diamond (A4) Structure: A_cF8_227_a

Prototype : C
AFLOW prototype label : A_cF8_227_a
Strukturbericht designation : A4
Pearson symbol : cF8
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=A_cF8_227_a
--params=a

Other elements with this structure:

• Si, Ge, Sn

• This is the first crystal structure to be determined by X-ray diffraction.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 18 a2 + 81 a3 = 1
8 a x̂ + 81 a ŷ + 81 a ẑ (8a) C
B2 = 7
8 a1 + 78 a2 + 87 a3 = 7
8 a x̂ + 87 a ŷ + 87 a ẑ (8a) C

617
References:
- W. H. Bragg and W. L. Bragg, The Structure of Diamond, Proc. R. Soc. A Math. Phys. Eng. Sci. 89, 277–291 (1913),
doi:10.1098/rspa.1913.0084.

Geometry files:
- CIF: pp. 799
- POSCAR: pp. 800

618
Spinel (Al2MgO4, H11) Structure: A2BC4_cF56_227_d_a_e

Prototype : Al2 MgO4

AFLOW prototype label : A2BC4_cF56_227_d_a_e
Strukturbericht designation : H11
Pearson symbol : cF56
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=A2BC4_cF56_227_d_a_e
--params=a, x3

Other compounds with this structure:

• Al2 Se4 Zn, Al2 CrS4 , CaIn2 S4 , Al2 CdS4 , Cr2 Se4 Zr, Mn2 Te4 Zn, many others.

• An inverse spinel has four Al atoms on the (8a) sites and (Al,Mg) alloyed on the (16d) sites.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:

619
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
8 a1 + 81 a2 + 81 a3 = 1
8 a x̂ + 18 a ŷ + 81 a ẑ (8a) Mg
B2 = 7
8 a1 + 87 a2 + 87 a3 = 7
8 a x̂ + 78 a ŷ + 87 a ẑ (8a) Mg
B3 = 1
2 a1 + 21 a2 + 21 a3 = 1
2 a x̂ + 12 a ŷ + 21 a ẑ (16d) Al
B4 = 1
2 a1 + 21 a2 = 1
4 a x̂ + 14 a ŷ + 21 a ẑ (16d) Al
B5 = 1
2 a1 + 21 a3 = 1
4 a x̂ + 12 a ŷ + 41 a ẑ (16d) Al
B6 = 1
2 a2 + 21 a3 = 1
2 a x̂ + 14 a ŷ + 41 a ẑ (16d) Al
B7 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (32e) O
     
B8 = x3 a1 + (1 + x3 ) a2 + 12 − 3x3 a3 = 4 − x3 a x̂ + 4 − x3 a ŷ +
3 1
(32e) O
2 + x3 a ẑ
1
     
B9 = (1 + x3 ) a1 + 1
2 − 3x3 a2 + x3 a3 = 4 − x3 a x̂ + 2 + x3 a ŷ +
1 1
(32e) O
3
4 − x3 a ẑ
     
B10 = 1
2 − 3x3 a1 + x3 a2 + (1 + x3 ) a3 = 2 + x3 a x̂ + 4 − x3 a ŷ +
1 3
(32e) O
1
4 − x3 a ẑ
B11 = −x3 a1 − x3 a2 − x3 a3 = −x3 a x̂ − x3 a ŷ − x3 a ẑ (32e) O
     
B12 = −x3 a1 + (1 − x3 ) a2 + 12 + 3x3 a3 = 3
4 + x3 a x̂ + 1
+ x 3 a ŷ + (32e) O
 4
1
2 − x3 a ẑ
     
B13 = (1 − x3 ) a1 + 1
2 + 3x3 a2 − x3 a3 = 1
4 + x3 a x̂ + 1
− x 3 a ŷ + (32e) O
 2
4 + x3 a ẑ
3
     
B14 = 1
2 + 3x3 a1 − x3 a2 + (1 − x3 ) a3 = 1
2 − x3 a x̂ + 3
+ x 3 a ŷ + (32e) O
 4
4 + x3 a ẑ
1

References:
- R. J. Hill, J. R. Craig, and G. V. Gibbs, Systematics of the Spinel Structure Type, Phys. Chem. Miner. 4, 317–339 (1979).

Geometry files:
- CIF: pp. 800
- POSCAR: pp. 802

620
CTi2 Structure: AB2_cF48_227_c_e

Prototype : CTi2
AFLOW prototype label : AB2_cF48_227_c_e
Strukturbericht designation : None
Pearson symbol : cF48
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=AB2_cF48_227_c_e
--params=a, x2

Other compounds with this structure:

• Ca33 Ge

• Some sources consider the real prototype of this system to be Ca33 Ge, with the (32e) sites occupied by calcium atoms
and the (16c) sites randomly occupied by calcium and germanium atoms.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:

621
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (16c) C
B2 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ (16c) C
B3 = 1
2 a2 = 1
4 a x̂ + 41 a ẑ (16c) C
B4 = 1
2 a1 = 1
4 a ŷ + 41 a ẑ (16c) C
B5 = x2 a1 + x2 a2 + x2 a3 = x2 a x̂ + x2 a ŷ + x2 a ẑ (32e) Ti
     
B6 = x2 a1 + x2 a2 + 21 − 3 x2 a3 = 4 − x2 a x̂ + 4 − x2 a ŷ + x2 a ẑ
1 1
(32e) Ti
     
B7 = x2 a1 + 12 − 3 x2 a2 + x2 a3 = 4 − x2 a x̂ + x2 a ŷ + 4 − x2 a ẑ
1 1
(32e) Ti
     
B8 = 2 − 3 x2 a1 + x2 a2 + x2 a3
1
= x2 a x̂ + 41 − x2 a ŷ + 41 − x2 a ẑ (32e) Ti
     
B9 = −x2 a1 − x2 a2 + 12 + 3 x2 a3 = 4 + x2 a x̂ + 4 + x2 a ŷ − x2 a ẑ
1 1
(32e) Ti
B10 = −x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ − x2 a ŷ − x2 a ẑ (32e) Ti
     
B11 = −x2 a1 + 12 + 3 x2 a2 − x2 a3 = 1
4 + x 2 a x̂ − x 2 a ŷ + 1
4 + x2 a ẑ (32e) Ti
     
B12 = 1
2 + 3 x2 a1 − x2 a2 − x2 a3 = −x2 a x̂ + 41 + x2 a ŷ + 41 + x2 a ẑ (32e) Ti

References:
- H. Goretzki, Neutron Diffraction Studies on Titanium-Carbon and Zirconium-Carbon Alloys, Phys. Stat. Solidi B 20,
K141–K143 (1967), doi:10.1002/pssb.19670200260.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 2022.

Geometry files:
- CIF: pp. 802
- POSCAR: pp. 803

622
Fe3W3C Structure: AB3C3_cF112_227_c_de_f

Prototype : Fe3 W3 C
AFLOW prototype label : AB3C3_cF112_227_c_de_f
Strukturbericht designation : E93
Pearson symbol : cF112
Space group number : 227
Space group symbol : Fd3̄m
AFLOW prototype command : aflow --proto=AB3C3_cF112_227_c_de_f
--params=a, x3 , x4

• Experimentally, the (48f) site is a random mixture of composition W2/3 Fe1/3 . We use W for this site in the pictures
above.

Face-centered Cubic primitive vectors:

a1 = 1
2 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ + 12 a ẑ
a3 = 1
2 a x̂ + 12 a ŷ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type

623
 B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (16c) C
B2 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ (16c) C
B3 = 1
2 a2 = 1
4 a x̂ + 41 a ẑ (16c) C
B4 = 1
2 a1 = 1
4 a ŷ + 41 a ẑ (16c) C
B5 = 1
2 a1 + 12 a2 + 12 a3 = 1
2 a x̂ + 21 a ŷ + 21 a ẑ (16d) Fe I
B6 = 1
2 a1 + 12 a2 = 1
4 a x̂ + 41 a ŷ + 21 a ẑ (16d) Fe I
B7 = 1
2 a1 + 12 a3 = 1
4 a x̂ + 21 a ŷ + 41 a ẑ (16d) Fe I
B8 = 1
2 a2 + 12 a3 = 1
2 a x̂ + 41 a ŷ + 41 a ẑ (16d) Fe I
B9 = x3 a1 + x3 a2 + x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (32e) Fe II
     
B10 = x3 a1 + x3 a2 + 21 − 3 x3 a3 = 4 − x3 a x̂ + 4 − x3 a ŷ + x3 a ẑ
1 1
(32e) Fe II
     
B11 = x3 a1 + 21 − 3 x3 a2 + x3 a3 = 4 − x3 a x̂ + x3 a ŷ + 4 − x3 a ẑ
1 1
(32e) Fe II
     
B12 = 1
2 − 3 x 3 a1 + x3 a2 + x3 a3 = x3 a x̂ + 41 − x3 a ŷ + 41 − x3 a ẑ (32e) Fe II
     
B13 = −x3 a1 − x3 a2 + 12 + 3 x3 a3 = 1
4 + x 3 a x̂ + 1
4 + x 3 a ŷ − x3 a ẑ (32e) Fe II
B14 = −x3 a1 − x3 a2 − x3 a3 = −x3 a x̂ − x3 a ŷ − x3 a ẑ (32e) Fe II
     
B15 = −x3 a1 + 21 + 3 x3 a2 − x3 a3 = 1
4 + x 3 a x̂ − x3 a ŷ + 1
4 + x 3 a ẑ (32e) Fe II
     
B16 = 1
2 + 3 x 3 a1 − x3 a2 − x3 a3 = −x3 a x̂+ 14 + x3 a ŷ+ 14 + x3 a ẑ (32e) Fe II
 
B17 = 4 − x4 a1 + x4 a2 + x4 a3
1
= x4 a x̂ + 81 a ŷ + 18 a ẑ (48 f ) W
     
B18 = x4 a1 + 41 − x4 a2 + 14 − x4 a3 = 4 − x4 a x̂ + 8 a ŷ + 8 a ẑ
1 1 1
(48 f ) W
 
B19 = x4 a1 + 41 − x4 a2 + x4 a3 = 1
8a x̂ + x4 a ŷ + 81 a ẑ (48 f ) W
     
B20 = 4 − x4 a1 + x4 a2 + 4 − x4 a3
1 1
= 8 a x̂ + 4 − x4 a ŷ + 8 a ẑ
1 1 1
(48 f ) W
 
B21 = x4 a1 + x4 a2 + 41 − x4 a3 = 1
8a x̂ + 81 a ŷ + x4 a ẑ (48 f ) W
     
B22 = 4 − x4 a1 + 4 − x4 a2 + x4 a3
1 1
= 8 a x̂ + 8 a ŷ + 4 − x4 a ẑ
1 1 1
(48 f ) W
     
B23 = x4 + 43 a1 − x4 a2 + x4 + 34 a3 = 8 a x̂ + x4 + 4 a ŷ + 8 a ẑ
3 3 3
(48 f ) W
 
B24 = −x4 a1 + x4 + 43 a2 − x4 a3 = 3
8a x̂ − x4 a ŷ + 83 a ẑ (48 f ) W
     
B25 = −x4 a1 + x4 + 43 a2 + x4 + 34 a3 = x4 + 34 a x̂ + 38 a ŷ + 83 a ẑ (48 f ) W
 
B26 = x4 + 34 a1 − x4 a2 − x4 a3 = −x4 a x̂ + 83 a ŷ + 38 a ẑ (48 f ) W
 
B27 = −x4 a1 − x4 a2 + x4 + 43 a3 = 3
8 a x̂ + 83 a ŷ − x4 a ẑ (48 f ) W
     
B28 = + x4 + 43 a1 + x4 + 34 a2 − x4 a3 = 3
8 a x̂ + 3
8 a ŷ + x 4 + 3
4 a ẑ (48 f ) W

References:
- Q.-B. Yang and S. Andersson, Application of coincidence site lattices for crystal structure description. Part I: Σ = 3, Acta
Crystallogr. Sect. B Struct. Sci. 43, 1–14 (1987), doi:10.1107/S0108768187098380.

Geometry files:
- CIF: pp. 803
- POSCAR: pp. 804

624
Body-Centered Cubic (W, A2) Structure: A_cI2_229_a

Prototype : W
AFLOW prototype label : A_cI2_229_a
Strukturbericht designation : A2
Pearson symbol : cI2
Space group number : 229
Space group symbol : Im3̄m
AFLOW prototype command : aflow --proto=A_cI2_229_a
--params=a

Other elements with this structure:

• Li (at room temp.), Na, K, V, Cr, Fe, Rb, Nb, Mo, Cs, Ba, Eu, Ta

• Although more accurate measurements of the lattice constant of tungsten are available, (Davey, 1925) is chosen because
of the unique experimental technique.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) W

625
References:
- W. P. Davey, The Lattice Parameter and Density of Pure Tungsten, Phys. Rev. 26, 736–738 (1925),
doi:10.1103/PhysRev.26.736.

Geometry files:
- CIF: pp. 805
- POSCAR: pp. 805

626
High-Pressure H3S Structure: A3B_cI8_229_b_a

Prototype : H3 S
AFLOW prototype label : A3B_cI8_229_b_a
Strukturbericht designation : None
Pearson symbol : cI8
Space group number : 229
Space group symbol : Im3̄m
AFLOW prototype command : aflow --proto=A3B_cI8_229_b_a
--params=a

Other compounds with this structure:

• La2 O3 , Nd2 O3 (In both cases the oxygen atoms only partially occupy the (6b) Wyckoff positions.)

• (Duan, 2014) predicted that this structure of H3 S would be a conventional superconductor at temperatures above 191
K and a pressure of 200 GPa. (Drozdov, 2015) found a superconductor in the hydrogen-sulfur system at 203 K and
pressure near 200 GPa. (Bernstein, 2015) showed that this structure is the ground state of the H-S system near 200 GPa.
Both La2 O3 and Nd2 O3 can form in this structure under ambient conditions, but in both cases the oxygen atoms occupy
only 50% of the (6b) Wyckoff positions. We have used the fact that all vectors of the form (±a/2x̂ ± a/2ŷ ± a/2ẑ) are
primitive vectors of the body-centered cubic lattice to simplify the positions of some atoms in both lattice and Cartesian
coordinates.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:

627
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) S
B2 = 1
2 a2 + 12 a3 = 1
2 a x̂ (6b) H
B3 = 1
2 a1 + 12 a3 = 1
2 a ŷ (6b) H
B4 = 1
2 a1 + 12 a2 = 1
2 a ẑ (6b) H

References:
- A. P. Drozdov, M. I. Eremets, I. A. Troyan, V. Ksenofontov, and S. I. Shylin, Conventional superconductivity at 203 kelvin
at high pressures in the sulfur hydride system, Nature 525, 73–76 (2015), doi:10.1038/nature14964.
- D. Duan, Y. Liu, F. Tian, D. Li, X. Huang, Z. Zhao, H. Yu, B. Liu, W. Tian, and T. Cui, Pressure-induced metallization of
dense (H2 S)2 H2 with high-Tc superconductivity, Sci. Rep. 4, 6968 (2014), doi:10.1038/srep06968.
- N. Bernstein, C. Stephen Hellberg, M. D. Johannes, I. I. Mazin, and M. J. Mehl, What superconducts in sulfur hydrides
under pressure and why, Phys. Rev. B 91, 060511(R) (2015), doi:10.1103/PhysRevB.91.060511.

Geometry files:
- CIF: pp. 805
- POSCAR: pp. 806

628
Pt3O4 Structure: A4B3_cI14_229_c_b

Prototype : Pt3 O4
AFLOW prototype label : A4B3_cI14_229_c_b
Strukturbericht designation : None
Pearson symbol : cI14
Space group number : 229
Space group symbol : Im3̄m
AFLOW prototype command : aflow --proto=A4B3_cI14_229_c_b
--params=a

• This is a simple defect superstructure of the CsCl (B2) structure. One atom has been removed from a 2×2×2 supercell
of CsCl.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 1
2 a2 + 12 a3 = 1
2 a x̂ (6b) Pt
B2 = 1
2 a1 + 12 a3 = 1
2 a ŷ (6b) Pt
B3 = 1
2 a1 + 12 a2 = 1
2 a ẑ (6b) Pt

629
 B4 = 1
2 a1 + 12 a2 + 21 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) O
B5 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ + 43 a ẑ (8c) O
B6 = 1
2 a2 = 1
4 a x̂ + 43 a ŷ + 41 a ẑ (8c) O
B7 = 1
2 a1 = 3
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) O

References:
- O. Muller and R. Roy, Formation and stability of the platinum and rhodium oxides at high oxygen pressures and the
structures of Pt3 O4 , β-PtO2 and RhO2 , J. Less-Common Met. 16, 129–146 (1968), doi:10.1016/0022-5088(68)90070-2.
- E. E. Galloni and A. E. Roffo Jr., The Crystalline Structure of Pt3 O4 , J. Chem. Phys. 9, 875–877 (1941),
doi:10.1063/1.1750860.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 4751.

Geometry files:
- CIF: pp. 806
- POSCAR: pp. 807

630
Sb2Tl7 (L22) Structure: A2B7_cI54_229_e_afh

Prototype : Sb2 Tl7

AFLOW prototype label : A2B7_cI54_229_e_afh
Strukturbericht designation : L22
Pearson symbol : cI54
Space group number : 229
Space group symbol : Im3̄m
AFLOW prototype command : aflow --proto=A2B7_cI54_229_e_afh
--params=a, x2 , x3 , y4

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Tl I
B2 = x2 a2 + x2 a3 = x2 a x̂ (12e) Sb

631
 B3 = x2 a1 + x2 a3 = x2 a ŷ (12e) Sb
B4 = x2 a1 + x2 a2 = x2 a ẑ (12e) Sb
B5 = −x2 a2 − x2 a3 = −x2 a x̂ (12e) Sb
B6 = −x2 a1 − x2 a3 = −x2 a ŷ (12e) Sb
B7 = −x2 a1 − x2 a2 = −x2 a ẑ (12e) Sb
B8 = 2x3 a1 + 2x3 a2 + 2x3 a3 = x3 a x̂ + x3 a ŷ + x3 a ẑ (16 f ) Tl II
B9 = −2x3 a3 = −x3 a x̂ − x3 a ŷ + x3 a ẑ (16 f ) Tl II
B10 = −2x3 a2 = −x3 a x̂ + x3 a ŷ − x3 a ẑ (16 f ) Tl II
B11 = −2x3 a1 = x3 a x̂ − x3 a ŷ − x3 a ẑ (16 f ) Tl II
B12 = 2x3 a3 = x3 a x̂ + x3 a ŷ − x3 a ẑ (16 f ) Tl II
B13 = −2x3 a1 − 2x3 a2 − 2x3 a3 = −x3 a x̂ − x3 a ŷ − x3 a ẑ (16 f ) Tl II
B14 = 2x3 a2 = x3 a x̂ − x3 a ŷ + x3 a ẑ (16 f ) Tl II
B15 = 2x3 a1 = −x3 a x̂ + x3 a ŷ + x3 a ẑ (16 f ) Tl II
B16 = 2y4 a1 + y4 a2 + y4 a3 = y4 a ŷ + y4 a ẑ (24h) Tl III
B17 = y4 a2 − y4 a3 = −y4 a ŷ + y4 a ẑ (24h) Tl III
B18 = −y4 a2 + y4 a3 = y4 a ŷ − y4 a ẑ (24h) Tl III
B19 = −2y4 a1 − y4 a2 − y4 a3 = −y4 a ŷ − y4 a ẑ (24h) Tl III
B20 = y4 a1 + 2y4 a2 + y4 a3 = y4 a x̂ + y4 a ẑ (24h) Tl III
B21 = −y4 a1 + y4 a3 = y4 a x̂ − y4 a ẑ (24h) Tl III
B22 = y4 a1 − y4 a3 = −y4 a x̂ + y4 a ẑ (24h) Tl III
B23 = −y4 a1 − 2y4 a2 − y4 a3 = −y4 a x̂ − y4 a ẑ (24h) Tl III
B24 = y4 a1 + y4 a2 + 2y4 a3 = y4 a x̂ + y4 a ŷ (24h) Tl III
B25 = y4 a1 − y4 a2 = −y4 a x̂ + y4 a ŷ (24h) Tl III
B26 = −y4 a1 + y4 a2 = y4 a x̂ − y4 a ŷ (24h) Tl III
B27 = −y4 a1 − y4 a2 − 2y4 a3 = −y4 a x̂ − y4 a ŷ (24h) Tl III

References:
- R. Stokhuyzen, C. Chieh, and W. B. Pearson, Crystal Structure of Sb2 Tl7 , Can. J. Chem. 55, 1120–1122 (1977),
doi:10.1139/v77-157.

Found in:
- P. Villars and L. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases (ASM International,
Materials Park, OH, 1991), 2nd edn, pp. 5199.

Geometry files:
- CIF: pp. 807
- POSCAR: pp. 808

632
Model of Austenite Structure (cI32): AB12C3_cI32_229_a_h_b

Prototype : CrFe12 Ni3

AFLOW prototype label : AB12C3_cI32_229_a_h_b
Strukturbericht designation : None
Pearson symbol : cI32
Space group number : 229
Space group symbol : Im3̄m
AFLOW prototype command : aflow --proto=AB12C3_cI32_229_a_h_b
--params=a, y3

• Austenitic steels are alloys of iron and other metals with an averaged face-centered cubic structure. This model is not
meant to represent a real steel, and the selection of atom types for each Wyckoff position is arbitrary. If we set the
y3 = 1/4 then the atoms are on the sites of an fcc lattice.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Cr
B2 = 1
2 a2 + 21 a3 = 1
2 a x̂ (6b) Ni

633
 B3 = 1
2 a1 + 21 a3 = 1
2 a ŷ (6b) Ni
B4 = 1
2 a1 + 21 a2 = 1
2 a ẑ (6b) Ni
B5 = 2y3 a1 + y3 a2 + y3 a3 = y3 a ŷ + y3 a ẑ (24h) Fe
B6 = y3 a2 − y3 a3 = −y3 a ŷ + y3 a ẑ (24h) Fe
B7 = −y3 a2 + y3 a3 = y3 a ŷ − y3 a ẑ (24h) Fe
B8 = −2y3 a1 − y3 a2 − y3 a3 = −y3 a ŷ − y3 a ẑ (24h) Fe
B9 = y3 a1 + 2y3 a2 + y3 a3 = y3 a x̂ + y3 a ẑ (24h) Fe
B10 = −y3 a1 + y3 a3 = y3 a x̂ − y3 a ẑ (24h) Fe
B11 = y3 a1 − y3 a3 = −y3 a x̂ + y3 a ẑ (24h) Fe
B12 = −y3 a1 − 2y3 a2 − y3 a3 = −y3 a x̂ − y3 a ẑ (24h) Fe
B13 = y3 a1 + y3 a2 + 2y3 a3 = y3 a x̂ + y3 a ŷ (24h) Fe
B14 = y3 a1 − y3 a2 = −y3 a x̂ + y3 a ŷ (24h) Fe
B15 = −y3 a1 + y3 a2 = y3 a x̂ − y3 a ŷ (24h) Fe
B16 = −y3 a1 − y3 a2 − 2y3 a3 = −y3 a x̂ − y3 a ŷ (24h) Fe

References:
- M. J. Mehl, Hypothetical cI32 Austenite Structure.

Geometry files:
- CIF: pp. 808
- POSCAR: pp. 809

634
Model of Ferrite Structure (cI16): AB4C3_cI16_229_a_c_b

Prototype : CrFe4 Ni3

AFLOW prototype label : AB4C3_cI16_229_a_c_b
Strukturbericht designation : None
Pearson symbol : cI16
Space group number : 229
Space group symbol : Im3̄m
AFLOW prototype command : aflow --proto=AB4C3_cI16_229_a_c_b
--params=a

• Ferrite is steel with a bcc structure. This structure represents one possible ordering which might be found in an Fe-Ni-
Cr steel. Note that it is not meant to represent a real steel. If we replace the Cr atoms by Ni, this becomes the CsCl (B2)
structure. If we replace both the Cr and Ni atoms by Fe, we get the bcc (A2) structure. In either case, abcc/B2 = 1/2a.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:
Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (2a) Cr
B2 = 1
2 a2 + 12 a3 = 1
2 a x̂ (6b) Ni
B3 = 1
2 a1 + 12 a3 = 1
2 a ŷ (6b) Ni

635
 B4 = 1
2 a1 + 12 a2 = 1
2 a ẑ (6b) Ni
B5 = 1
2 a1 + 12 a2 + 21 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) Fe
B6 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ + 43 a ẑ (8c) Fe
B7 = 1
2 a2 = 1
4 a x̂ + 43 a ŷ + 41 a ẑ (8c) Fe
B8 = 1
2 a1 = 3
4 a x̂ + 41 a ŷ + 41 a ẑ (8c) Fe

References:
- M. J. Mehl, Hypothetical cI16 Ferrite Structure.

Geometry files:
- CIF: pp. 809
- POSCAR: pp. 810

636
Ga4Ni3 Structure: A4B3_cI112_230_af_g

Prototype : Ga4 Ni3

AFLOW prototype label : A4B3_cI112_230_af_g
Strukturbericht designation : None
Pearson symbol : cI112
Space group number : 230
Space group symbol : Ia3̄d
AFLOW prototype command : aflow --proto=A4B3_cI112_230_af_g
--params=a, x2 , y3

• This is a simple defect superstructure of the CsCl (B2) structure. If a GaNi B2 structure is expanded into a 128 atom
supercell, we can describe it using space group Ia3̄d (#230), with Ga atoms on the (16a) and (48f) Wyckoff sites and Ni
atoms on the (16b) and (48g) sites. Removing the Ni atoms from the (16b) sites yields this structure.

Body-centered Cubic primitive vectors:

a1 = − 12 a x̂ + 12 a ŷ + 12 a ẑ
a2 = 1
2 a x̂ − 21 a ŷ + 12 a ẑ
a3 = 1
2 a x̂ + 21 a ŷ − 12 a ẑ

Basis vectors:

637
 Lattice Coordinates Cartesian Coordinates Wyckoff Position Atom Type
B1 = 0 a1 + 0 a2 + 0 a3 = 0x̂ + 0ŷ + 0ẑ (16a) Ga I
B2 = 1
2 a1 + 12 a3 = 1
2 a ŷ (16a) Ga I
B3 = 1
2 a2 + 12 a3 = 1
2 a x̂ (16a) Ga I
B4 = 1
2 a1 + 12 a2 = 1
2 a ẑ (16a) Ga I
B5 = 1
2 a1 = 3
4 a x̂ + 41 a ŷ + 41 a ẑ (16a) Ga I
B6 = 1
2 a1 + 21 a2 + 12 a3 = 1
4 a x̂ + 41 a ŷ + 41 a ẑ (16a) Ga I
B7 = 1
2 a3 = 1
4 a x̂ + 41 a ŷ + 43 a ẑ (16a) Ga I
B8 = 1
2 a2 = 1
4 a x̂ + 43 a ŷ + 41 a ẑ (16a) Ga I
 
B9 = 4 a1 + 4 + x2 a2 + x2 a3
1 1
= x2 a x̂ + 41 a ẑ (48 f ) Ga II
   
B10 = 4 a1 + 4 − x2 a2 + 2 − x2 a3
3 1 1
= −x2 a x̂ + 12 a ŷ + 14 a ẑ (48 f ) Ga II
 
B11 = x2 a1 + 14 a2 + 41 + x2 a3 = 1
4 a x̂ + x2 a ŷ (48 f ) Ga II
   
B12 = 1
2 − x 2 a 1 + 3
4 a2 + 1
4 − x2 a3 = 1
4 a x̂ − x2 a ŷ + 21 a ẑ (48 f ) Ga II
 
B13 = 4 + x2 a1 + x2 a2 + 4 a3
1 1
= 1
4 a ŷ + x2 a ẑ (48 f ) Ga II
   
B14 = 4 − x2 a1 + 2 − x2 a2 + 4 a3
1 1 3
= 1
2a x̂ 14 a ŷ − x2 a ẑ (48 f ) Ga II
   
B15 = 4 + x2 a1 + 4 a2 + x2 a3
1 3
= 1
4 a x̂ + 3
4 + x 2 a ŷ + 21 a ẑ (48 f ) Ga II
     
B16 = 1
4 − x 2 a 1 + 1
4 a2 + 1
2 − x2 a3 = 1
4 a x̂ + 1
4 − x 2 a ŷ (48 f ) Ga II
   
B17 = 4 a1 + x2 a2 + 4 + x2 a3
3 1
= 4 + x2 a x̂ + 2 a ŷ + 4 a ẑ
3 1 1
(48 f ) Ga II
     
B18 = 4 a1 + 2 − x2 a2 + 4 − x2 a3
1 1 1
= 4 − x2 a x̂ + 4 a ẑ
1 1
(48 f ) Ga II
     
B19 = 2 − x2 a1 + 4 − x2 a2 + 4 a3
1 1 1
= 4 a ŷ + 4 − x2 a ẑ
1 1
(48 f ) Ga II
   
B20 = x2 a1 + 14 + x2 a2 + 34 a3 = 2 a x̂ 4 a ŷ + 4 + x2 a ẑ
1 1 3
(48 f ) Ga II
 
B21 = 4 a1 + 4 − x2 a2 − x2 a3
3 3
= −x2 a x̂ + 34 a ẑ (48 f ) Ga II
     
B22 = 4 a1 + x2 + 4 a2 + 2 + x2 a3
1 3 1
= 2 + x2 a x̂ + 4 a ẑ
1 1
(48 f ) Ga II
 
B23 = −x2 a1 + 34 a2 + 34 − x2 a3 = 3
a x̂ − x2 a ŷ
4 (48 f ) Ga II
     
B24 = 1
2 + x 2 a 1 + 1
4 a2 + x 2 + 3
4 a3 = 1
4 a x̂ + 1
2 + x 2 a ŷ (48 f ) Ga II
 
B25 = 4 − x2 a1 − x2 a2 + 4 a3
3 3
= 3
4a ŷ − x2 a ẑ (48 f ) Ga II
     
B26 = x2 + 43 a1 + 21 + x2 a2 + 14 a3 = 1
4 a ŷ + 1
2 + x 2 a ẑ (48 f ) Ga II
   
B27 = 3
4 − x 2 a1 + 41 a2 − x2 a3 = 4 a x̂ + 4 − x2 a ŷ + 2 a ẑ
3 1 1
(48 f ) Ga II
     
B28 = x2 + 34 a1 + 43 a2 + 12 + x2 a3 = 4 a x̂ + 4 + x2 a ŷ + 2 a ẑ
1 1 1
(48 f ) Ga II
   
B29 = 4 a1 − x2 a2 + 4 − x2 a3
1 3
= 4 − x2 a x̂ + 2 a ŷ + 4 a ẑ
1 1 3
(48 f ) Ga II
     
B30 = 4 a1 + 2 + x2 a2 + x2 + 4 a3
3 1 3
= 4 + x2 a x̂ + 2 a ŷ + 4 a ẑ
1 1 1
(48 f ) Ga II
     
B31 = 2 + x2 a1 + x2 + 4 a2 + 4 a3
1 3 3
= 2 a x̂ + 4 a ŷ + 4 + x2 a ẑ
1 1 1
(48 f ) Ga II
   
B32 = −x2 a1 + 34 − x2 a2 + 14 a3 = 2 a x̂ 4 a ŷ + 4 − x2 a ẑ
1 3 1
(48 f ) Ga II
     
B33 = 4 a1 + 8 − y3 a2 + 8 + y3 a3
1 3 1
= 8 a x̂ + y3 a ŷ + 4 − y3 a ẑ
1 1
(48g) Ni
       
B34 = 4 − 2y3  a1 + 8 − y3 a2 +
3 1
= 8 a x̂ + 2 − y3 a ŷ + 4 − y3 a ẑ
7 1 1
(48g) Ni
3
8 − y3 a3

638
        
B35 = 2y3 + 34 a1 + 81 + y3 a2 + = 7
8 a x̂ + 1
2 + y3 a ŷ + 14 + y3 a ẑ (48g) Ni
 
3
8 + y 3 a3
     
B36 = 1
4 a 1 + 3
8 + y 3 a 2 + 1
8 − y 3 a3 = a x̂ − y3 a ŷ + 41 + y3 a ẑ
1
8 (48g) Ni
     
B37 = 8 + y3 a1 + 4 a2 + 8 − y3 a3
1 1 3
= 1
4 − y 3 a x̂ + 81 a ŷ + y3 a ẑ (48g) Ni
       
B38 = 3
8 − y 3 a 1 + 3
4 − 2y 3 a2 + = 1
4 − y 3 a x̂ + 7
8 a ŷ + 1
2 − y 3 a ẑ (48g) Ni

1
8 − y3 a3
       
B39 = 3
8 + y 3 a 1 + 2y 3 + 4 a2 +
3
= 1
4 + y3 a x̂ + 78 a ŷ + 21 + y3 a ẑ (48g) Ni
 
8 + y3 a3
1
     
B40 = 1
8 − y 3 a 1 + 1
4 a 2 + 3
8 + y 3 a3 = + y3 a x̂ + 81 a ŷ − y3 a ẑ
1
4 (48g) Ni
     
B41 = 8 − y3 a1 + 8 + y3 a2 + 4 a3
3 1 1
= y3 a x̂ + 41 − y3 a ŷ + 81 a ẑ (48g) Ni
       
B42 = 8 − y3  a1 + 8 − y3 a2 +
1 3
= 2 − y3 a x̂ + 4 − y3 a ŷ + 8 a ẑ
1 1 7
(48g) Ni
3
4 − 2y3 a3
       
B43 = 8 + y3  a1 + 8 + y3 a2 +
1 3
= 1
2 + y3 a x̂ + 41 + y3 a ŷ + 78 a ẑ (48g) Ni
2y3 + 43 a3
     
B44 = 8 + y3 a1 + 8 − y3 a2 + 4 a3
3 1 1
= −y3 a x̂ + 41 + y3 a ŷ + 18 a ẑ (48g) Ni
       
B45 = 4 a1 + 8 + y3 a2 + 8 − y3 a3
3 5 7
= 8 a x̂ + 2 − y3 a ŷ + 4 + y3 a ẑ
3 1 1
(48g) Ni
     
B46 = 4 + 2y3  a1 + 8 + y3 a2 +
1 7
= 8 a x̂ + y3 a ŷ + 4 + y3 a ẑ
5 1
(48g) Ni
8 + y3 a3
5
     
B47 = 4 − 2y3  a1 + 8 − y3 a2 +
1 7
= 5
8 a x̂ − y3 a ŷ + 1
4 − y3 a ẑ (48g) Ni
5
8 − y3 a3
       
B48 = 4 a1 + 8 − y3 a2 + y3 + 8 a3
3 5 7
= 3
8 a x̂ + + y3 a ŷ + 14 − y3 a ẑ
1
2 (48g) Ni
       
B49 = 7
8 − y 3 a 1 + 3
4 a 2 + 5
8 + y 3 a3 = 1
4 + y 3 a x̂ + 3
8 a ŷ + 1
2 − y 3 a ẑ (48g) Ni
     
B50 = y3 + 85 a1 + 41 + 2y3 a2 + = 4 + y3 a x̂ + 8 a ŷ + y3 a ẑ
1 5
(48g) Ni
 
7
8 + y 3 a3
     
B51 = 5
8 − y 3 a 1 + 1
4 − 2y 3 a2 + = 1
4 − y3 a x̂ + 85 a ŷ − y3 a ẑ (48g) Ni

7
8 − y3 a3
       
B52 = y3 + 87 a1 + 43 a2 + 58 − y3 a3 = − y3 a x̂ + 38 a ŷ + 21 + y3 a ẑ
1
4 (48g) Ni
       
B53 = 5
8 + y 3 a 1 + 7
8 − y 3 a2 + 34 a3 = 1
2 − y 3 a x̂ + 1
4 + y 3 a ŷ + 38 a ẑ (48g) Ni
     
B54 = 7
+ y a 1 + y + 5
a + = y3 a x̂ + 41 + y3 a ŷ + 85 a ẑ (48g) Ni
8 3
  8 2
3

4 + 2y3 a3
1
     
B55 = 7
8 − y 3 a 1 + 5
8 − y 3 a2 + = −y3 a x̂ + 1
4 − y3 a ŷ + 58 a ẑ (48g) Ni

1
4 − 2y3 a3
       
B56 = 8 − y3 a1 + y3 + 8 a2 + 4 a3
5 7 3
= 1
2 + y3 a x̂ + 41 − y3 a ŷ + 38 a ẑ (48g) Ni

References:
- M. Ellner, K. J. Best, H. Jacobi, and K. Schubert, Struktur von Ni3 Ga4 , J. Less-Common Met. 19, 294–296 (1969),
doi:10.1016/0022-5088(69)90109-X.

Found in:
- P. Villars and K. Cenzual, Landolt-Börnstein - Group III Condensed Matter (Springer-Verlag Berlin Heidelberg, 2004).
Accessed through the Springer Materials site.

639
Geometry files:
- CIF: pp. 810
- POSCAR: pp. 810

640
CIF and POSCAR Files 0.61530000000000 0.88650000000000 0.11410000000000 S ( 1a )
0.88540000000000 0.11570000000000 0.61430000000000 S ( 1a )
0.88540000000000 0.38180000000000 0.11490000000000 S ( 1a )
FeS2 (P1): AB2_aP12_1_4a_8a - CIF

# CIF f i l e AsKSe2 (P1): ABC2_aP16_1_4a_4a_8a - CIF

data_findsym−output # CIF f i l e
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_chemical_name_mineral ’ pyrite ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe S2 ’
_chemical_name_mineral ’ ’
loop_ _ c h e m i c a l _ f o r m u l a _ s u m ’ As K Se2 ’
_publ_author_name
’ Peter Bayliss ’ loop_
_journal_name_full _publ_author_name
; ’W. S . S h e l d r i c k ’
American M i n e r a l o g i s t ’ H. J . Ha \ " u s l e r ’
; _journal_name_full
_ j o u r n a l _ v o l u m e 62 ;
_ j o u r n a l _ y e a r 1977 Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
_ j o u r n a l _ p a g e _ f i r s t 1168 ;
_ j o u r n a l _ p a g e _ l a s t 1172 _ j o u r n a l _ v o l u m e 561
_publ_Section_title _ j o u r n a l _ y e a r 1988
; _ j o u r n a l _ p a g e _ f i r s t 139
C r y s t a l s t r u c t u r e r e f i n e m e n t a weakly a n i s o t r o p i c p y r i t e _ j o u r n a l _ p a g e _ l a s t 148
; _publ_Section_title
;
_ a f l o w _ p r o t o ’ AB2_aP12_1_4a_8a ’ Zur K e n n t n i s von A l k a l i m e t a s e l e n o a r s e n i t e n D a r s t e l l u n g und
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , ,→ K r i s t a l l s t r u k t u r e n von MAsSe$_2$ , M = K, Rb , Cs
,→ x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , ;
,→ z10 , x11 , y11 , z11 , x12 , y12 , z12 ’
_aflow_params_values ’ 5.417 , 1.0 , 1.0 , 90.0 , 90.0 , 90.0 , 0.001 , 0.002 , 0.003 , # Found i n P e a r s o n ’ s Handbook , Vol I . , P . 1165
,→ 0 . 4 9 6 6 , 0 . 0 0 0 1 , 0 . 5 0 3 6 , 0 . 5 0 0 1 , 0 . 5 0 2 , 0 . 0 0 1 1 , − 0 . 0 0 0 6 , 0 . 5 0 1 3 , 0 . 5 0 3 8 ,
,→ 0 . 3 8 5 7 , 0 . 3 8 3 2 , 0 . 3 8 4 , 0 . 1 1 4 9 , 0 . 6 1 1 4 , 0 . 8 8 4 6 , 0 . 8 8 5 4 , 0 . 1 1 5 7 , 0 . 6 1 4 3 , _ a f l o w _ p r o t o ’ ABC2_aP16_1_4a_4a_8a ’
,→ 0 . 6 1 5 3 , 0 . 8 8 6 5 , 0 . 1 1 4 1 , 0 . 6 1 5 1 , 0 . 6 1 3 2 , 0 . 6 1 3 7 , 0 . 8 8 5 4 , 0 . 3 8 1 8 , 0 . 1 1 4 9 , _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 ,
,→ 0 . 1 1 4 7 , 0 . 8 8 5 6 , 0 . 3 8 4 1 , 0 . 3 8 5 7 , 0 . 1 1 6 1 , 0 . 8 8 4 2 ’ ,→ x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 ,
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ ,→ z10 , x11 , y11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15
_ a f l o w _ P e a r s o n ’ aP12 ’ ,→ , x16 , y16 , z16 ’
_aflow_params_values ’ 6.554 , 1.00061031431 , 1.92662496186 , 100.43475 ,
_symmetry_space_group_name_Hall "P 1" ,→ 1 0 0 . 4 6 0 7 4 , 1 0 7 . 5 3 , 0 . 3 2 6 7 , 0 . 5 8 2 , 0 . 1 7 7 , 0 . 5 6 5 , − 0 . 0 1 3 2 , 0 . 4 4 2 4 , 0 . 5 2 1 7
_symmetry_space_group_name_H−M " P 1 " ,→ , 0 . 3 8 8 3 , 0 . 6 7 6 7 , − 0 . 0 7 4 4 , 0 . 6 2 5 4 , − 0 . 0 5 7 4 , 0 . 0 3 3 8 , 0 . 0 4 7 6 , 0 . 2 5 9 9 ,
_symmetry_Int_Tables_number 1 ,→ 0 . 0 8 3 1 , 0 . 6 0 7 2 , 0 . 4 9 7 4 , − 0 . 0 1 3 1 , 0 . 0 9 4 9 , 0 . 7 5 8 3 , 0 . 5 4 4 9 , 0 . 1 4 4 3 , −
,→ 0 . 0 0 2 2 , − 0 . 0 2 1 1 , 0 . 5 2 1 3 , 0 . 2 0 7 3 , 0 . 2 9 0 7 , 0 . 5 9 5 6 , − 0 . 0 1 8 3 , − 0 . 0 6 1 6 ,
_cell_length_a 5.41700 ,→ 0 . 0 6 0 2 , 0 . 4 9 9 8 , 0 . 5 0 6 8 , − 0 . 0 1 7 5 , 0 . 2 4 4 8 , 0 . 4 5 9 6 , 0 . 0 3 9 7 , 0 . 7 0 8 , 0 . 5 3 2 6 ,
_cell_length_b 5.41700 ,→ 0 . 3 5 2 , 0 . 4 8 1 8 , 0 . 0 , 0 . 0 , 0 . 0 , − 0 . 0 7 8 , 0 . 5 6 9 , 0 . 7 4 4 8 ’
_cell_length_c 5.41700 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_angle_alpha 90.00000 _ a f l o w _ P e a r s o n ’ aP16 ’
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000 _symmetry_space_group_name_Hall "P 1"
_symmetry_space_group_name_H−M " P 1 "
loop_ _symmetry_Int_Tables_number 1
_space_group_symop_id
_space_group_symop_operation_xyz _cell_length_a 6.55400
1 x,y,z _cell_length_b 6.55800
_cell_length_c 12.62710
loop_ _cell_angle_alpha 100.43475
_atom_site_label _cell_angle_beta 100.46074
_atom_site_type_symbol _cell_angle_gamma 107.53000
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label loop_
_atom_site_fract_x _space_group_symop_id
_atom_site_fract_y _space_group_symop_operation_xyz
_atom_site_fract_z 1 x,y,z
_atom_site_occupancy
Fe1 Fe 1 a 0.00100 0.00200 0.00300 1.00000 loop_
Fe2 Fe 1 a 0.49660 0.00010 0.50360 1.00000 _atom_site_label
Fe3 Fe 1 a 0.50010 0.50200 0.00110 1.00000 _atom_site_type_symbol
Fe4 Fe 1 a −0.00060 0.50130 0.50380 1.00000 _atom_site_symmetry_multiplicity
S1 S 1 a 0.38570 0.38320 0.38400 1.00000 _atom_site_Wyckoff_label
S2 S 1 a 0.11490 0.61140 0.88460 1.00000 _atom_site_fract_x
S3 S 1 a 0.88540 0.11570 0.61430 1.00000 _atom_site_fract_y
S4 S 1 a 0.61530 0.88650 0.11410 1.00000 _atom_site_fract_z
S5 S 1 a 0.61510 0.61320 0.61370 1.00000 _atom_site_occupancy
S6 S 1 a 0.88540 0.38180 0.11490 1.00000 As1 As 1 a 0.32670 0.58200 0.17700 1.00000
S7 S 1 a 0.11470 0.88560 0.38410 1.00000 As2 As 1 a 0.56500 −0.01320 0.44240 1.00000
S8 S 1 a 0.38570 0.11610 0.88420 1.00000 As3 As 1 a 0.52170 0.38830 0.67670 1.00000
As4 As 1 a −0.07440 0.62540 −0.05740 1.00000
FeS2 (P1): AB2_aP12_1_4a_8a - POSCAR K1 K 1 a 0.03380 0.04760 0.25990 1.00000
K2 K 1 a 0.08310 0.60720 0.49740 1.00000
K3 K 1 a −0.01310 0.09490 0.75830 1.00000
AB2_aP12_1_4a_8a & a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3
K4 K 1 a 0.54490 0.14430 −0.00220 1.00000
,→ , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 ,
Se1 Se 1 a −0.02110 0.52130 0.20730 1.00000
,→ y10 , z10 , x11 , y11 , z11 , x12 , y12 , z12 −−p a r a m s=5 . 4 1 7 , 1 . 0 , 1 . 0 , 9 0 . 0 ,
Se2 Se 1 a 0.29070 0.59560 −0.01830 1.00000
,→ 9 0 . 0 , 9 0 . 0 , 0 . 0 0 1 , 0 . 0 0 2 , 0 . 0 0 3 , 0 . 4 9 6 6 , 0 . 0 0 0 1 , 0 . 5 0 3 6 , 0 . 5 0 0 1 , 0 . 5 0 2 ,
Se3 Se 1 a −0.06160 0.06020 0.49980 1.00000
,→ 0 . 0 0 1 1 , − 0 . 0 0 0 6 , 0 . 5 0 1 3 , 0 . 5 0 3 8 , 0 . 3 8 5 7 , 0 . 3 8 3 2 , 0 . 3 8 4 , 0 . 1 1 4 9 , 0 . 6 1 1 4 ,
Se4 Se 1 a 0.50680 −0.01750 0.24480 1.00000
,→ 0 . 8 8 4 6 , 0 . 8 8 5 4 , 0 . 1 1 5 7 , 0 . 6 1 4 3 , 0 . 6 1 5 3 , 0 . 8 8 6 5 , 0 . 1 1 4 1 , 0 . 6 1 5 1 , 0 . 6 1 3 2 ,
Se5 Se 1 a 0.45960 0.03970 0.70800 1.00000
,→ 0 . 6 1 3 7 , 0 . 8 8 5 4 , 0 . 3 8 1 8 , 0 . 1 1 4 9 , 0 . 1 1 4 7 , 0 . 8 8 5 6 , 0 . 3 8 4 1 , 0 . 3 8 5 7 , 0 . 1 1 6 1 ,
Se6 Se 1 a 0.53260 0.35200 0.48180 1.00000
,→ 0 . 8 8 4 2 & P1 C_1^ 1 #1 ( a ^ 12 ) & aP12 & & FeS2 & a n i s o t r o p i c
Se7 Se 1 a 0.00000 0.00000 0.00000 1.00000
,→ P y r i t e & B a y l i s s , Am. M i n e r a l . 62 , 1168−72 ( 1977 )
Se8 Se 1 a −0.07800 0.56900 0.74480 1.00000
1.0000000000000000
5.41700000000000 0.00000000000000 0.00000000000000
0.00000000000000 5.41700000000000 0.00000000000000 AsKSe2 (P1): ABC2_aP16_1_4a_4a_8a - POSCAR
0.00000000000000 0.00000000000000 5.41700000000000
( 1a ) ABC2_aP16_1_4a_4a_8a & a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x1 , y1 , z1 , x2 , y2 , z2 ,
12 ,→ x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 ,
Direct ,→ x10 , y10 , z10 , x11 , y11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15
−0 . 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0.50130000000000 0.50380000000000 Fe ( 1a ) ,→ , y15 , z15 , x16 , y16 , z16 −−p a r a m s=6 . 5 5 4 , 1 . 0 0 0 6 1 0 3 1 4 3 1 , 1 . 9 2 6 6 2 4 9 6 1 8 6
0.00100000000000 0.00200000000000 0.00300000000000 Fe ( 1a ) ,→ , 1 0 0 . 4 3 4 7 5 , 1 0 0 . 4 6 0 7 4 , 1 0 7 . 5 3 , 0 . 3 2 6 7 , 0 . 5 8 2 , 0 . 1 7 7 , 0 . 5 6 5 , − 0 . 0 1 3 2 ,
0.49660000000000 0.00010000000000 0.50360000000000 Fe ( 1a ) ,→ 0 . 4 4 2 4 , 0 . 5 2 1 7 , 0 . 3 8 8 3 , 0 . 6 7 6 7 , − 0 . 0 7 4 4 , 0 . 6 2 5 4 , − 0 . 0 5 7 4 , 0 . 0 3 3 8 ,
0.50010000000000 0.50200000000000 0.00110000000000 Fe ( 1a ) ,→ 0 . 0 4 7 6 , 0 . 2 5 9 9 , 0 . 0 8 3 1 , 0 . 6 0 7 2 , 0 . 4 9 7 4 , − 0 . 0 1 3 1 , 0 . 0 9 4 9 , 0 . 7 5 8 3 , 0 . 5 4 4 9
0.11470000000000 0.88560000000000 0.38410000000000 S ( 1a ) ,→ , 0 . 1 4 4 3 , − 0 . 0 0 2 2 , − 0 . 0 2 1 1 , 0 . 5 2 1 3 , 0 . 2 0 7 3 , 0 . 2 9 0 7 , 0 . 5 9 5 6 , − 0 . 0 1 8 3 , −
0.11490000000000 0.61140000000000 0.88460000000000 S ( 1a ) ,→ 0 . 0 6 1 6 , 0 . 0 6 0 2 , 0 . 4 9 9 8 , 0 . 5 0 6 8 , − 0 . 0 1 7 5 , 0 . 2 4 4 8 , 0 . 4 5 9 6 , 0 . 0 3 9 7 , 0 . 7 0 8 ,
0.38570000000000 0.11610000000000 0.88420000000000 S ( 1a ) ,→ 0 . 5 3 2 6 , 0 . 3 5 2 , 0 . 4 8 1 8 , 0 . 0 , 0 . 0 , 0 . 0 , − 0 . 0 7 8 , 0 . 5 6 9 , 0 . 7 4 4 8 & P1
0.38570000000000 0.38320000000000 0.38400000000000 S ( 1a ) ,→ C_1^ 1 #1 ( a ^ 16 ) & aP16 & & AsKSe2 & & S h e l d r i c k and
0.61510000000000 0.61320000000000 0.61370000000000 S ( 1a ) ,→ H a u s l e r , ZAAC 561 , 139−48 ( 1988 )

641
 1.0000000000000000 0.44300000000000 0.27000000000000 0.83500000000000 I ( 2i )
6.55400000000000 0.00000000000000 0.00000000000000 0.82000000000000 0.80300000000000 0.69500000000000 I ( 2i )
−1 . 9 7 5 3 0 3 1 9 8 5 2 9 4 9 6.25344235392629 0.00000000000000 0.18000000000000 0.19700000000000 0.30500000000000 I ( 2i )
−2 . 2 9 2 5 9 8 2 5 3 5 7 4 7 6 −3 . 1 2 2 5 1 9 5 3 5 4 6 0 0 6 12.01821614917856 0.39700000000000 0.63900000000000 0.46300000000000 P ( 2i )
As K Se 0.60300000000000 0.36100000000000 0.53700000000000 P ( 2i )
4 4 8
Direct Cf: A_aP4_2_aci - CIF
0.32670000000000 0.58200000000000 0.17700000000000 As ( 1a )
0.52170000000000 0.38830000000000 0.67670000000000 As ( 1a )
# CIF f i l e
0.56500000000000 0.98680000000000 0.44240000000000 As ( 1a )
0.92560000000000 0.62540000000000 0.94260000000000 As ( 1a )
data_findsym−output
0.03380000000000 0.04760000000000 0.25990000000000 K ( 1a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.08310000000000 0.60720000000000 0.49740000000000 K ( 1a )
0.54490000000000 0.14430000000000 0.99780000000000 K ( 1a )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ High P r e s s u r e C a l i f o r n i u m ’
0.98690000000000 0.09490000000000 0.75830000000000 K ( 1a )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cf ’
0.00000000000000 0.00000000000000 0.00000000000000 Se ( 1a )
0.29070000000000 0.59560000000000 0.98170000000000 Se ( 1a )
loop_
0.45960000000000 0.03970000000000 0.70800000000000 Se ( 1a )
_publ_author_name
0.50680000000000 0.98250000000000 0.24480000000000 Se ( 1a )
’ R. B. Roof ’
0.53260000000000 0.35200000000000 0.48180000000000 Se ( 1a )
_journal_name_full
0.92200000000000 0.56900000000000 0.74480000000000 Se ( 1a )
;
0.93840000000000 0.06020000000000 0.50000000000000 Se ( 1a )
J o u r n a l o f t h e Less−Common M e t a l s
0.97890000000000 0.52130000000000 0.20730000000000 Se ( 1a )
;
_ j o u r n a l _ v o l u m e 120
P2 I4 : A2B_aP6_2_2i_i - CIF _ j o u r n a l _ y e a r 1986
_ j o u r n a l _ p a g e _ f i r s t 345
# CIF f i l e _ j o u r n a l _ p a g e _ l a s t 349
_publ_Section_title
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM C o n c e r n i n g t h e S t r u c t u r e o f a High P r e s s u r e P h a s e i n C a l i f o r n i u m M e t a l
;
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ P2 I4 ’ # Found i n P e a r s o n ’ s Handbook , V o l . 2 , p . 2332

loop_ _ a f l o w _ p r o t o ’ A_aP4_2_aci ’
_publ_author_name _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x3 , y3 , z3 ’
’ Yuen Chu Leung ’ _aflow_params_values ’ 3.307 , 2.24130631993 , 0.844572119746 , 89.06 , 85.15 ,
’ J \ " { u } r g Waser ’ ,→ 8 5 . 7 , 0 . 5 7 2 , 0 . 2 5 9 , 0 . 4 3 3 ’
_journal_name_full _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
; _ a f l o w _ P e a r s o n ’ aP4 ’
Journal of Physical Chemistry
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 1 "
_ j o u r n a l _ v o l u m e 60 _symmetry_space_group_name_H−M " P −1 "
_ j o u r n a l _ y e a r 1956 _symmetry_Int_Tables_number 2
_ j o u r n a l _ p a g e _ f i r s t 539
_ j o u r n a l _ p a g e _ l a s t 543 _cell_length_a 3.30700
_publ_Section_title _cell_length_b 7.41200
; _cell_length_c 2.79300
The C r y s t a l S t r u c t u r e o f P h o s p h o r u s D i i o d i d e , P $ _ 2 $ I $ _ 4 $ _cell_angle_alpha 89.06000
; _cell_angle_beta 85.15000
_cell_angle_gamma 85.70000
# Found i n Wyckoff , V o l . I , p p . 375
loop_
_ a f l o w _ p r o t o ’ A2B_aP6_2_2i_i ’ _space_group_symop_id
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 ’ _space_group_symop_operation_xyz
_aflow_params_values ’ 4.56 , 1.54824561404 , 1.62280701754 , 80.2 , 106.96667 , 1 x,y,z
,→ 9 8 . 2 , 0 . 5 5 7 , 0 . 7 3 , 0 . 1 6 5 , 0 . 8 2 , 0 . 8 0 3 , 0 . 6 9 5 , 0 . 3 9 7 , 0 . 6 3 9 , 0 . 4 6 3 ’ 2 −x , − y , − z
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ P e a r s o n ’ aP6 ’ loop_
_atom_site_label
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 1 " _atom_site_type_symbol
_symmetry_space_group_name_H−M " P −1 " _atom_site_symmetry_multiplicity
_symmetry_Int_Tables_number 2 _atom_site_Wyckoff_label
_atom_site_fract_x
_cell_length_a 4.56000 _atom_site_fract_y
_cell_length_b 7.06000 _atom_site_fract_z
_cell_length_c 7.40000 _atom_site_occupancy
_cell_angle_alpha 80.20000 Cf1 Cf 1 a 0.00000 0.00000 0.00000 1.00000
_cell_angle_beta 106.96667 Cf2 Cf 1 c 0.00000 0.50000 0.00000 1.00000
_cell_angle_gamma 98.20000 Cf3 Cf 2 i 0.57200 0.25900 0.43300 1.00000

loop_
Cf: A_aP4_2_aci - POSCAR
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z A _ a P 4 _ 2 _ a c i & a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x3 , y3 , z3 −−p a r a m s=3 . 3 0 7 ,
2 −x , − y , − z ,→ 2 . 2 4 1 3 0 6 3 1 9 9 3 , 0 . 8 4 4 5 7 2 1 1 9 7 4 6 , 8 9 . 0 6 , 8 5 . 1 5 , 8 5 . 7 , 0 . 5 7 2 , 0 . 2 5 9 , 0 . 4 3 3
,→ & P(− 1 ) C_i ^ 1 #2 ( a c i ) & aP4 & & Cf & 30−40 GPa & R. B.
loop_ ,→ Roof , J o u r n a l o f t h e Less−Common M e t a l s 120 , 345−9 ( 1986 )
_atom_site_label 1.0000000000000000
_atom_site_type_symbol 3.30700000000000 0.00000000000000 0.00000000000000
_atom_site_symmetry_multiplicity 0.55574232324000 7.39113620969000 0.00000000000000
_atom_site_Wyckoff_label 0.23614093129000 0.02819398361000 2.78285672643000
_atom_site_fract_x Cf
_atom_site_fract_y 4
_atom_site_fract_z Direct
_atom_site_occupancy 0.00000000000000 0.00000000000000 0.00000000000000 Cf ( 1a )
I1 I 2 i 0.55700 0.73000 0.16500 1.00000 0.00000000000000 0.50000000000000 0.00000000000000 Cf ( 1c )
I2 I 2 i 0.82000 0.80300 0.69500 1.00000 0.42800000000000 0.74100000000000 0.56700000000000 Cf ( 2i )
P1 P 2 i 0.39700 0.63900 0.46300 1.00000 0.57200000000000 0.25900000000000 0.43300000000000 Cf ( 2i )

P2 I4 : A2B_aP6_2_2i_i - POSCAR SiO2 (P2): A2B_mP12_3_bc3e_2e - CIF

A2B_aP6_2_2i_i & a , b / a , c / a , \ a l p h a , \ b e t a , \ gamma , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , # CIF f i l e

,→ z3 −−p a r a m s=4 . 5 6 , 1 . 5 4 8 2 4 5 6 1 4 0 4 , 1 . 6 2 2 8 0 7 0 1 7 5 4 , 8 0 . 2 , 1 0 6 . 9 6 6 6 7 ,
,→ 9 8 . 2 , 0 . 5 5 7 , 0 . 7 3 , 0 . 1 6 5 , 0 . 8 2 , 0 . 8 0 3 , 0 . 6 9 5 , 0 . 3 9 7 , 0 . 6 3 9 , 0 . 4 6 3 & P(− 1 data_findsym−output
,→ ) C_i ^ 1 #2 ( i ^ 3 ) & aP6 & & P 2 I 4 & & Y. C. Leung and J . _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
,→ Waser , J . P h y s . Chem. 60 , 539−43 ( 1956 )
1.0000000000000000 _chemical_name_mineral ’ ’
4.56000000000000 0.00000000000000 0.00000000000000 _ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’
−1 . 0 0 6 9 6 0 2 7 1 9 6 0 0 0 6.98782019021000 0.00000000000000
−2 . 1 5 9 4 3 3 2 1 7 9 3 0 0 0 0.96138157983000 7.01231727999000 loop_
I P _publ_author_name
4 2 ’ M. B. B o i s e n , J r . ’
Direct ’ G. V. Gibbs ’
0.55700000000000 0.73000000000000 0.16500000000000 I ( 2i ) ’ M. S . T . Bukowinski ’

642
_journal_name_full J o u r n a l of the P h y s i c a l Society of Japan
; ;
P h y s i c s and C h e m i s t r y o f M i n e r a l s _ j o u r n a l _ v o l u m e 48
; _ j o u r n a l _ y e a r 1980
_ j o u r n a l _ v o l u m e 21 _ j o u r n a l _ p a g e _ f i r s t 551
_ j o u r n a l _ y e a r 1994 _ j o u r n a l _ p a g e _ l a s t 556
_ j o u r n a l _ p a g e _ f i r s t 269 _publ_Section_title
_ j o u r n a l _ p a g e _ l a s t 284 ;
_publ_Section_title C r y s t a l S t r u c t u r e of th e High−Pressure Phase of Tellurium
; ;
Framework s i l i c a s t r u c t u r e s g e n e r a t e d u s i n g s i m u l a t e d a n n e a l i n g w i t h a
,→ p o t e n t i a l e n e r g y f u n c t i o n b a s e d on an H$_6$Si$_2$O$_7$ _ a f l o w _ p r o t o ’ A_mP4_4_2a ’
,→ m o l e c u l e _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 ’
; _aflow_params_values ’ 3.104 , 2.42042525773 , 1.53350515464 , 92.71 , 0.25 , 0.23 ,
,→ 0 . 4 8 , 0 . 4 8 , 0 . 0 , 0 . 0 2 ’
_ a f l o w _ p r o t o ’ A2B_mP12_3_bc3e_2e ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 _ a f l o w _ P e a r s o n ’mP4 ’
,→ , x7 , y7 , z7 ’
_aflow_params_values ’ 4.1605 , 0.992524936907 , 1.78370388174 , 101.3752 , _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2yb "
,→ 0 . 1 5 9 0 7 , 0 . 7 3 8 5 9 , 0 . 0 2 3 9 9 , 0 . 7 5 2 , 0 . 1 8 9 2 7 , 0 . 3 8 5 6 2 , 0 . 7 1 4 7 3 , 0 . 6 4 0 7 4 , _symmetry_space_group_name_H−M " P 1 21 1 "
,→ 0 . 4 8 9 6 3 , 0 . 2 0 1 9 6 , 0 . 1 8 8 0 2 , 0 . 1 8 2 4 4 , 0 . 0 , 0 . 6 9 6 5 1 , 0 . 3 8 0 9 8 , 0 . 5 8 5 6 4 , _symmetry_Int_Tables_number 4
,→ 0 . 1 7 7 9 7 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_length_a 3.10400
_ a f l o w _ P e a r s o n ’mP12 ’ _cell_length_b 7.51300
_cell_length_c 4.76000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2y " _cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M " P 1 2 1 " _cell_angle_beta 92.71000
_symmetry_Int_Tables_number 3 _cell_angle_gamma 90.00000

_cell_length_a 4.16050 loop_

_cell_length_b 4.12940 _space_group_symop_id
_cell_length_c 7.42110 _space_group_symop_operation_xyz
_cell_angle_alpha 90.00000 1 x,y,z
_cell_angle_beta 101.37520 2 −x , y+1 / 2 , − z
_cell_angle_gamma 90.00000
loop_
loop_ _atom_site_label
_space_group_symop_id _atom_site_type_symbol
_space_group_symop_operation_xyz _atom_site_symmetry_multiplicity
1 x,y,z _atom_site_Wyckoff_label
2 −x , y , − z _atom_site_fract_x
_atom_site_fract_y
loop_ _atom_site_fract_z
_atom_site_label _atom_site_occupancy
_atom_site_type_symbol Te1 Te 2 a 0.25000 0.23000 0.48000 1.00000
_atom_site_symmetry_multiplicity Te2 Te 2 a 0.48000 0.00000 0.02000 1.00000
_atom_site_Wyckoff_label
_atom_site_fract_x High-Pressure Te: A_mP4_4_2a - POSCAR
_atom_site_fract_y
_atom_site_fract_z
A_mP4_4_2a & a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 −−p a r a m s=3 . 1 0 4 ,
_atom_site_occupancy
,→ 2 . 4 2 0 4 2 5 2 5 7 7 3 , 1 . 5 3 3 5 0 5 1 5 4 6 4 , 9 2 . 7 1 , 0 . 2 5 , 0 . 2 3 , 0 . 4 8 , 0 . 4 8 , 0 . 0 , 0 . 0 2
O1 O 1 b 0.00000 0.15907 0.50000 1.00000
,→ & P2_1 C_2^ 2 #4 ( a ^ 2 ) & mP4 & & Te ( 4−7 GPa ) & & K. Aoki ,
O2 O 1 c 0.50000 0.73859 0.00000 1.00000
,→ O. Shimomura , and S . Minomura , J . P h y s . S o c . J p n . 48 ( 2 ) 551−6
O3 O 2 e 0.02399 0.75200 0.18927 1.00000
,→ ( 1980 )
O4 O 2 e 0.38562 0.71473 0.64074 1.00000
1.0000000000000000
O5 O 2 e 0.48963 0.20196 0.18802 1.00000
3.10400000000000 0.00000000000000 0.00000000000000
Si1 Si 2 e 0.18244 0.00000 0.69651 1.00000
0.00000000000000 7.51300000000000 0.00000000000000
Si2 Si 2 e 0.38098 0.58564 0.17797 1.00000
−0 . 2 2 5 0 5 6 5 6 0 0 0 0 0 0 0.00000000000000 4.75467660000000
Te
SiO2 (P2): A2B_mP12_3_bc3e_2e - POSCAR 4
Direct
A2B_mP12_3_bc3e_2e & a , b / a , c / a , \ b e t a , y1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 0.25000000000000 0.23000000000000 0.48000000000000 Te ( 2a )
,→ , y6 , z6 , x7 , y7 , z7 −−p a r a m s=4 . 1 6 0 5 , 0 . 9 9 2 5 2 4 9 3 6 9 0 7 , 1 . 7 8 3 7 0 3 8 8 1 7 4 , 0.75000000000000 0.73000000000000 0.52000000000000 Te ( 2a )
,→ 1 0 1 . 3 7 5 2 , 0 . 1 5 9 0 7 , 0 . 7 3 8 5 9 , 0 . 0 2 3 9 9 , 0 . 7 5 2 , 0 . 1 8 9 2 7 , 0 . 3 8 5 6 2 , 0 . 7 1 4 7 3 , 0.48000000000000 0.00000000000000 0.02000000000000 Te ( 2a )
,→ 0 . 6 4 0 7 4 , 0 . 4 8 9 6 3 , 0 . 2 0 1 9 6 , 0 . 1 8 8 0 2 , 0 . 1 8 2 4 4 , 0 . 0 , 0 . 6 9 6 5 1 , 0 . 3 8 0 9 8 , 0.52000000000000 0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 0 0 0 0 0 0 0 0 0 0 0 0 Te ( 2a )
,→ 0 . 5 8 5 6 4 , 0 . 1 7 7 9 7 & P2 C_2^ 1 #3 ( b c e ^ 5 ) & mP12 & & SiO2 &
,→ d e r i v e d from p o t e n t i a l m i n i m i z a t i o n & B o i s e n e t a l l , P h y s . Po (A19): A_mC12_5_3c - CIF
,→ Chem. Min. 21 , 269−84 ( 1994 )
1.0000000000000000
# CIF f i l e
4.16050000000000 0.00000000000000 0.00000000000000
0.00000000000000 4.12940000000000 0.00000000000000
data_findsym−output
−1 . 4 6 3 6 8 5 9 6 0 0 0 0 0 0 0.00000000000000 7.27532464000000
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
O Si
8 4
_chemical_name_mineral ’ ’
Direct
_ c h e m i c a l _ f o r m u l a _ s u m ’ Po ’
0.00000000000000 0.15907000000000 0.50000000000000 O ( 1b )
0.50000000000000 0.73859000000000 0.00000000000000 O ( 1c )
loop_
0.02399000000000 0.75200000000000 0.18927000000000 O ( 2e )
_publ_author_name
−0 . 0 2 3 9 9 0 0 0 0 0 0 0 0 0 0 . 7 5 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 8 9 2 7 0 0 0 0 0 0 0 0 0 O ( 2e )
’ M. A. R o l l i e r ’
0.38562000000000 0.71473000000000 0.64074000000000 O ( 2e )
’ S . B. H e n d r i c k s ’
−0 . 3 8 5 6 2 0 0 0 0 0 0 0 0 0 0 . 7 1 4 7 3 0 0 0 0 0 0 0 0 0 −0 . 6 4 0 7 4 0 0 0 0 0 0 0 0 0 O ( 2e )
’ L o u i s R. Maxwell ’
0.48963000000000 0.20196000000000 0.18802000000000 O ( 2e )
_journal_name_full
−0 . 4 8 9 6 3 0 0 0 0 0 0 0 0 0 0 . 2 0 1 9 6 0 0 0 0 0 0 0 0 0 −0 . 1 8 8 0 2 0 0 0 0 0 0 0 0 0 O ( 2e )
;
0.18244000000000 0.00000000000000 0.69651000000000 Si ( 2e )
J o u r n a l of Chemical P h y s i c s
−0 . 1 8 2 4 4 0 0 0 0 0 0 0 0 0 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 6 9 6 5 1 0 0 0 0 0 0 0 0 0 Si ( 2e )
;
0.38098000000000 0.58564000000000 0.17797000000000 Si ( 2e )
_journal_volume 4
−0 . 3 8 0 9 8 0 0 0 0 0 0 0 0 0 0 . 5 8 5 6 4 0 0 0 0 0 0 0 0 0 −0 . 1 7 7 9 7 0 0 0 0 0 0 0 0 0 Si ( 2e )
_ j o u r n a l _ y e a r 1936
_ j o u r n a l _ p a g e _ f i r s t 648
High-Pressure Te: A_mP4_4_2a - CIF _ j o u r n a l _ p a g e _ l a s t 652
_publ_Section_title
# CIF f i l e ;
The C r y s t a l S t r u c t u r e o f P o l o n i u m by E l e c t r o n D i f f r a c t i o n
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# Found i n AMS D a t a b a s e
_ c h e m i c a l _ n a m e _ m i n e r a l ’ High P r e s s u r e ( 4−7GPa ) T e l l u r i u m ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Te ’ _ a f l o w _ p r o t o ’ A_mC12_5_3c ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 ’
loop_ _aflow_params_values ’ 7.42 , 0.578167115903 , 1.90026954178 , 92.0 , 0.05 , 0.27 ,
_publ_author_name ,→ 0 . 2 4 5 , 0 . 6 3 , 0 . 3 , 0 . 4 , 0 . 2 4 5 , 0 . 4 3 , 0 . 0 7 ’
’ K a t s u t o s h i Aoki ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ A19 ’
’ Osamu Shimomura ’ _ a f l o w _ P e a r s o n ’mC12 ’
’ S h i g e r u Minomura ’
_journal_name_full _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "C 2y "
; _symmetry_space_group_name_H−M "C 1 2 1 "

643
_symmetry_Int_Tables_number 5 1 x,y,z
2 x ,− y , z
_cell_length_a 7.42000 3 x+1 / 2 , y+1 / 2 , z
_cell_length_b 4.29000 4 x+1 / 2 , − y+1 / 2 , z
_cell_length_c 14.10000
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 92.00000 _atom_site_label
_cell_angle_gamma 90.00000 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_space_group_symop_id _atom_site_fract_x
_space_group_symop_operation_xyz _atom_site_fract_y
1 x,y,z _atom_site_fract_z
2 −x , y , − z _atom_site_occupancy
3 x+1 / 2 , y+1 / 2 , z O1 O 2 a 0.55150 0.00000 −0.09940 1.00000
4 −x+1 / 2 , y+1 / 2 , − z Pb1 Pb 2 a 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 2 a 0.52300 0.00000 0.44920 1.00000
loop_ O2 O 4 b 0.28800 0.24340 0.37290 1.00000
_atom_site_label
_atom_site_type_symbol Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]: A3BC_mC10_8_ab_a_a - POSCAR
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
A3BC_mC10_8_ab_a_a & a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4 −−p a r a m s
_atom_site_fract_x
,→ =5 . 7 2 2 0 4 , 0 . 9 9 7 8 2 0 7 0 7 3 , 0 . 7 2 2 9 0 8 2 6 3 4 8 6 , 9 0 . 4 9 8 , 0 . 5 5 1 5 , − 0 . 0 9 9 4 , 0 . 0 ,
_atom_site_fract_y
,→ 0 . 0 , 0 . 5 2 3 , 0 . 4 4 9 2 , 0 . 2 8 8 , 0 . 2 4 3 4 , 0 . 3 7 2 9 & Cm C_s ^ 4 #8 ( a ^ 3b
_atom_site_fract_z
,→ ) & mC10 & & Pb ( Z r _ 0 . 5 2 T i _ 0 . 4 8 ) O_3 & M o n o c l i n i c PZT & B. Noheda
_atom_site_occupancy
,→ e t a l . , PRB 61 , 8687 ( 2000 )
Po1 Po 4 c 0.05000 0.27000 0.24500 1.00000
1.0000000000000000
Po2 Po 4 c 0.63000 0.30000 0.40000 1.00000
2 . 8 6 1 0 2 0 0 0 0 0 0 0 0 0 −2 . 8 5 4 7 8 5 0 0 0 0 0 0 0 0 0.00000000000000
Po3 Po 4 c 0.24500 0.43000 0.07000 1.00000
2.86102000000000 2.85478500000000 0.00000000000000
−0 . 0 3 5 9 5 3 0 1 5 3 9 2 3 2 0.00000000000000 4.13635375189117
Po (A19): A_mC12_5_3c - POSCAR O Pb Zr
3 1 1
A_mC12_5_3c & a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 −−p a r a m s=7 . 4 2 , Direct
,→ 0 . 5 7 8 1 6 7 1 1 5 9 0 3 , 1 . 9 0 0 2 6 9 5 4 1 7 8 , 9 2 . 0 , 0 . 0 5 , 0 . 2 7 , 0 . 2 4 5 , 0 . 6 3 , 0 . 3 , 0 . 4 , 0.55150000000000 0 . 5 5 1 5 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 9 4 0 0 0 0 0 0 0 0 0 0 O ( 2a )
,→ 0 . 2 4 5 , 0 . 4 3 , 0 . 0 7 & C2 C_2^ 3 #5 ( c ^ 3 ) & mC12 & A19 & Po & 0.04460000000000 0.53140000000000 0.37290000000000 O ( 4b )
,→ & M. A. R o l l i e r , S . B. H e n d r i c k s , and L . R. Maxwell , JCP 4 , 0.53140000000000 0.04460000000000 0.37290000000000 O ( 4b )
,→ 648−52 ( 1936 ) 0.00000000000000 0.00000000000000 0.00000000000000 Pb ( 2a )
1.0000000000000000 0.52300000000000 0.52300000000000 0.44920000000000 Zr ( 2a )
3 . 7 1 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 1 4 5 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000
3.71000000000000 2.14500000000000 0.00000000000000 Monoclinic (Cc) Low Tridymite (SiO2 ): A2B_mC144_9_24a_12a - CIF
−0 . 4 9 2 0 8 2 9 0 3 5 0 5 2 7 0.00000000000000 14.09141066096925
Po
# CIF f i l e
6
Direct
data_findsym−output
0.68000000000000 0.22000000000000 0.75500000000000 Po ( 4c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.78000000000000 0.32000000000000 0.24500000000000 Po ( 4c )
0.07000000000000 0.67000000000000 0.60000000000000 Po ( 4c )
_ c h e m i c a l _ n a m e _ m i n e r a l ’Low T r i d y m i t e ’
0 . 3 3 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0.40000000000000 Po ( 4c )
_ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’
0.32500000000000 0 . 1 8 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 Po ( 4c )
0.81500000000000 0.67500000000000 0.07000000000000 Po ( 4c )
loop_
_publ_author_name
Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]: A3BC_mC10_8_ab_a_a - CIF ’ Wayne A. D o l l a s e ’
’ Werner H. Baur ’
# CIF f i l e _journal_name_full
;
data_findsym−output American M i n e r a l o g i s t
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;
_ j o u r n a l _ v o l u m e 61
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Pb ( Z r _ 0 . 5 0 T i _ 0 . 4 8 ) O_3 ’ _ j o u r n a l _ y e a r 1976
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pb Zr O3 ’ _ j o u r n a l _ p a g e _ f i r s t 971
_ j o u r n a l _ p a g e _ l a s t 978
loop_ _publ_Section_title
_publ_author_name ;
’ B. Noheda ’ The s u p e r s t r u c t u r e o f m e t e o r i t i c low t r i d y m i t e s o l v e d by c o m p u t e r
’ J . A. Gonzalo ’ ,→ s i m u l a t i o n
’ L. E. Cross ’ ;
’ R. Guo ’
’ S . − E . Park ’ _ a f l o w _ p r o t o ’ A2B_mC144_9_24a_12a ’
’ D. E . Cox ’ _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5
’ G. S h i r a n e ’ ,→ , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11
_journal_name_full ,→ , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16 ,
; ,→ x17 , y17 , z17 , x18 , y18 , z18 , x19 , y19 , z19 , x20 , y20 , z20 , x21 , y21 , z21 , x22
P h y s i c a l Review B ,→ , y22 , z22 , x23 , y23 , z23 , x24 , y24 , z24 , x25 , y25 , z25 , x26 , y26 , z26 , x27 ,
; ,→ y27 , z27 , x28 , y28 , z28 , x29 , y29 , z29 , x30 , y30 , z30 , x31 , y31 , z31 , x32 , y32
_ j o u r n a l _ v o l u m e 61 ,→ , z32 , x33 , y33 , z33 , x34 , y34 , z34 , x35 , y35 , z35 , x36 , y36 , z36 ’
_ j o u r n a l _ y e a r 2000 _aflow_params_values ’ 18.524 , 0.270092852516 , 1.28535953358 , 105.82 , 0.5749 ,
_ j o u r n a l _ p a g e _ f i r s t 8687 ,→ 0 . 3 5 1 , 0 . 8 1 8 2 , 0 . 0 7 0 7 , 0 . 3 4 , 0 . 8 4 7 6 , 0 . 7 3 1 5 , 0 . 1 3 8 , 0 . 4 8 5 1 , 0 . 2 5 0 9 ,
_ j o u r n a l _ p a g e _ l a s t 8695 ,→ 0 . 1 4 4 , 0 . 5 1 5 2 , 0 . 4 1 5 5 , 0 . 3 5 2 , 0 . 6 7 4 1 , − 0 . 0 8 7 3 , 0 . 3 5 2 , 0 . 6 4 3 4 , 0 . 8 7 7 3 ,
_publ_Section_title ,→ 0 . 1 6 4 , − 0 . 0 7 8 7 , 0 . 4 1 6 , 0 . 1 6 8 , − 0 . 0 6 3 9 , 0 . 7 7 4 1 , 0 . 1 4 5 , 0 . 7 5 3 8 , 0 . 2 3 3 6 ,
; ,→ 0 . 1 4 3 , 0 . 7 4 0 2 , 0 . 6 1 9 5 , 0 . 3 4 1 , 0 . 5 8 4 7 , 0 . 0 8 1 1 , 0 . 3 4 3 , 0 . 5 6 6 1 , − 0 . 0 0 3 4 ,
Tetragonal−to−monoclinic phase t r a n s i t i o n in a f e r r o e l e c t r i c p e r o v s k i t e ,→ 0 . 0 1 1 , 0 . 6 0 6 2 , 0 . 3 5 3 3 , 0 . 4 8 9 , 0 . 5 6 6 5 , 0 . 6 4 9 8 , 0 . 0 0 5 , 0 . 6 7 1 1 , 0 . 1 5 2 4 ,
,→ : The s t r u c t u r e o f PbZr$_ { 0 . 5 2 } $ T i $ _ { 0 . 4 8 } $O$_3$ ,→ 0 . 4 9 6 , 0 . 7 8 0 5 , 0 . 8 6 3 6 , 0 . 4 9 9 , 0 . 7 3 2 8 , 0 . 3 3 6 1 , 0 . 0 0 3 , 0 . 8 3 3 3 , 0 . 0 0 5 2 ,
; ,→ 0 . 4 9 3 , 0 . 7 3 9 8 , 0 . 1 3 6 9 , 0 . 0 1 1 , − 0 . 0 7 3 2 , 0 . 4 9 2 7 , 0 . 4 9 2 , 0 . 8 8 6 8 , 0 . 5 , 0 . 4 6 8
,→ , 0 . 5 , 0 . 2 2 5 2 , 0 . 4 9 1 , 0 . 5 8 9 8 , 0 . 2 7 4 4 , 0 . 0 2 1 , − 0 . 0 8 4 5 , 0 . 0 5 0 7 , 0 . 0 4 1 ,
_ a f l o w _ p r o t o ’ A3BC_mC10_8_ab_a_a ’ ,→ 0 . 5 6 4 2 , 0 . 2 0 3 6 , 0 . 4 4 7 , 0 . 7 3 4 7 , − 0 . 0 8 0 2 , 0 . 0 4 9 , 0 . 6 2 2 5 , 0 . 5 7 5 1 , 0 . 0 4 3 ,
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4 ’ ,→ 0 . 7 9 5 5 , 0 . 4 2 4 7 , 0 . 0 4 8 , 0 . 6 9 7 1 , 0 . 2 6 4 3 , 0 . 4 4 4 , 0 . 5 3 8 6 , 0 . 8 0 2 3 , 0 . 4 4 9 ,
_aflow_params_values ’ 5.72204 , 0.9978207073 , 0.722908263486 , 90.498 , 0.5515 ,→ 0 . 7 6 6 1 , 0 . 6 4 5 3 , 0 . 0 4 1 , 0 . 6 0 2 7 , 0 . 8 5 3 1 , 0 . 4 6 3 , − 0 . 0 9 8 4 , 0 . 4 4 9 3 , 0 . 4 6 6 , −
,→ , − 0 . 0 9 9 4 , 0 . 0 , 0 . 0 , 0 . 5 2 3 , 0 . 4 4 9 2 , 0 . 2 8 8 , 0 . 2 4 3 4 , 0 . 3 7 2 9 ’ ,→ 0 . 0 6 4 2 , 0 . 2 2 4 4 , 0 . 0 5 9 , − 0 . 0 3 9 5 , 0 . 0 6 9 7 , 0 . 0 4 9 , 0 . 8 7 0 2 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ P e a r s o n ’mC10 ’ _ a f l o w _ P e a r s o n ’mC144 ’

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "C −2y " _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "C −2yc "

_symmetry_space_group_name_H−M "C 1 m 1 " _symmetry_space_group_name_H−M "C 1 c 1 "
_symmetry_Int_Tables_number 8 _symmetry_Int_Tables_number 9

_cell_length_a 5.72204 _cell_length_a 18.52400

_cell_length_b 5.70957 _cell_length_b 5.00320
_cell_length_c 4.13651 _cell_length_c 23.81000
_cell_angle_alpha 90.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.49800 _cell_angle_beta 105.82000
_cell_angle_gamma 90.00000 _cell_angle_gamma 90.00000

loop_ loop_
_space_group_symop_id _space_group_symop_id
_space_group_symop_operation_xyz _space_group_symop_operation_xyz

644
1 x,y,z 0.73810000000000 0.42410000000000 0.56610000000000 O ( 4a )
2 x , − y , z+1 / 2 0.00760000000000 −0 . 0 1 4 4 0 0 0 0 0 0 0 0 0 0 0.10620000000000 O ( 4a )
3 x+1 / 2 , y+1 / 2 , z −0 . 0 1 4 4 0 0 0 0 0 0 0 0 0 0 0.00760000000000 0.60620000000000 O ( 4a )
4 x+1 / 2 , − y+1 / 2 , z+1 / 2 0.84230000000000 0.86430000000000 0.06650000000000 O ( 4a )
0.86430000000000 0.84230000000000 0.56650000000000 O ( 4a )
loop_ 0.64480000000000 0.65480000000000 0.67110000000000 O ( 4a )
_atom_site_label 0.65480000000000 0.64480000000000 0.17110000000000 O ( 4a )
_atom_site_type_symbol 0.64840000000000 0.65640000000000 0.28050000000000 O ( 4a )
_atom_site_symmetry_multiplicity 0.65640000000000 0.64840000000000 0.78050000000000 O ( 4a )
_atom_site_Wyckoff_label 0.36260000000000 0.36460000000000 0.23280000000000 O ( 4a )
_atom_site_fract_x 0.36460000000000 0.36260000000000 0.73280000000000 O ( 4a )
_atom_site_fract_y 0.33310000000000 0.33910000000000 0.83330000000000 O ( 4a )
_atom_site_fract_z 0.33910000000000 0.33310000000000 0.33330000000000 O ( 4a )
_atom_site_occupancy 0.49820000000000 0.51220000000000 0.23980000000000 O ( 4a )
O1 O 4 a 0.57490 0.35100 0.81820 1.00000 0.51220000000000 0.49820000000000 0.73980000000000 O ( 4a )
O2 O 4 a 0.07070 0.34000 0.84760 1.00000 0.12590000000000 0.14790000000000 0.92680000000000 O ( 4a )
O3 O 4 a 0.73150 0.13800 0.48510 1.00000 0.14790000000000 0.12590000000000 0.42680000000000 O ( 4a )
O4 O 4 a 0.25090 0.14400 0.51520 1.00000 0.00070000000000 0.98470000000000 0.88680000000000 O ( 4a )
O5 O 4 a 0.41550 0.35200 0.67410 1.00000 0.98470000000000 0.00070000000000 0.38680000000000 O ( 4a )
O6 O 4 a −0.08730 0.35200 0.64340 1.00000 0.03200000000000 0.96800000000000 0.50000000000000 O ( 4a )
O7 O 4 a 0.87730 0.16400 −0.07870 1.00000 0.96800000000000 0.03200000000000 0.00000000000000 O ( 4a )
O8 O 4 a 0.41600 0.16800 −0.06390 1.00000 0.71620000000000 0.73420000000000 0.08980000000000 O ( 4a )
O9 O 4 a 0.77410 0.14500 0.75380 1.00000 0.73420000000000 0.71620000000000 0.58980000000000 O ( 4a )
O10 O 4 a 0.23360 0.14300 0.74020 1.00000 0.25340000000000 0.29540000000000 0.91550000000000 O ( 4a )
O11 O 4 a 0.61950 0.34100 0.58470 1.00000 0.29540000000000 0.25340000000000 0.41550000000000 O ( 4a )
O12 O 4 a 0.08110 0.34300 0.56610 1.00000 0.00970000000000 0.09170000000000 0.56420000000000 Si ( 4a )
O13 O 4 a −0.00340 0.01100 0.60620 1.00000 0.09170000000000 0.00970000000000 0.06420000000000 Si ( 4a )
O14 O 4 a 0.35330 0.48900 0.56650 1.00000 −0 . 0 1 6 7 0 0 0 0 0 0 0 0 0 0 0.91530000000000 0.93580000000000 Si ( 4a )
O15 O 4 a 0.64980 0.00500 0.67110 1.00000 0.91530000000000 −0 . 0 1 6 7 0 0 0 0 0 0 0 0 0 0 0.43580000000000 Si ( 4a )
O16 O 4 a 0.15240 0.49600 0.78050 1.00000 0.16540000000000 0.28340000000000 0.96050000000000 Si ( 4a )
O17 O 4 a 0.86360 0.49900 0.73280 1.00000 0.28340000000000 0.16540000000000 0.46050000000000 Si ( 4a )
O18 O 4 a 0.33610 0.00300 0.83330 1.00000 0.02070000000000 0.11870000000000 0.87020000000000 Si ( 4a )
O19 O 4 a 0.00520 0.49300 0.73980 1.00000 0.11870000000000 0.02070000000000 0.37020000000000 Si ( 4a )
O20 O 4 a 0.13690 0.01100 −0.07320 1.00000 0.65060000000000 0.75660000000000 0.23470000000000 Si ( 4a )
O21 O 4 a 0.49270 0.49200 0.88680 1.00000 0.75660000000000 0.65060000000000 0.73470000000000 Si ( 4a )
O22 O 4 a 0.50000 0.46800 0.50000 1.00000 0.87080000000000 0.96880000000000 0.62250000000000 Si ( 4a )
O23 O 4 a 0.22520 0.49100 0.58980 1.00000 0.96880000000000 0.87080000000000 0.12250000000000 Si ( 4a )
O24 O 4 a 0.27440 0.02100 −0.08450 1.00000 0.53210000000000 0.61810000000000 0.79550000000000 Si ( 4a )
Si1 Si 4 a 0.05070 0.04100 0.56420 1.00000 0.61810000000000 0.53210000000000 0.29550000000000 Si ( 4a )
Si2 Si 4 a 0.20360 0.44700 0.73470 1.00000 0.37670000000000 0.47270000000000 0.69710000000000 Si ( 4a )
Si3 Si 4 a −0.08020 0.04900 0.62250 1.00000 0.47270000000000 0.37670000000000 0.19710000000000 Si ( 4a )
Si4 Si 4 a 0.57510 0.04300 0.79550 1.00000 0.70830000000000 0.82030000000000 0.03860000000000 Si ( 4a )
Si5 Si 4 a 0.42470 0.04800 0.69710 1.00000 0.82030000000000 0.70830000000000 0.53860000000000 Si ( 4a )
Si6 Si 4 a 0.26430 0.44400 0.53860 1.00000 0.25130000000000 0.35330000000000 0.26610000000000 Si ( 4a )
Si7 Si 4 a 0.80230 0.44900 0.76610 1.00000 0.35330000000000 0.25130000000000 0.76610000000000 Si ( 4a )
Si8 Si 4 a 0.64530 0.04100 0.60270 1.00000 0.60430000000000 0.68630000000000 0.60270000000000 Si ( 4a )
Si9 Si 4 a 0.85310 0.46300 −0.09840 1.00000 0.68630000000000 0.60430000000000 0.10270000000000 Si ( 4a )
Si10 Si 4 a 0.44930 0.46600 −0.06420 1.00000 0.31610000000000 0.39010000000000 0.40160000000000 Si ( 4a )
Si11 Si 4 a 0.22440 0.05900 −0.03950 1.00000 0.39010000000000 0.31610000000000 0.90160000000000 Si ( 4a )
Si12 Si 4 a 0.06970 0.04900 0.87020 1.00000
NiTi: AB_mP4_11_e_e - CIF
Monoclinic (Cc) Low Tridymite (SiO2 ): A2B_mC144_9_24a_12a - POSCAR
# CIF f i l e
A2B_mC144_9_24a_12a & a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 ,
,→ z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 data_findsym−output
,→ , y11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15 , x16 , _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
,→ y16 , z16 , x17 , y17 , z17 , x18 , y18 , z18 , x19 , y19 , z19 , x20 , y20 , z20 , x21 , y21
,→ , z21 , x22 , y22 , z22 , x23 , y23 , z23 , x24 , y24 , z24 , x25 , y25 , z25 , x26 , y26 , _chemical_name_mineral ’ ’
,→ z26 , x27 , y27 , z27 , x28 , y28 , z28 , x29 , y29 , z29 , x30 , y30 , z30 , x31 , y31 , z31 _ c h e m i c a l _ f o r m u l a _ s u m ’ Ni Ti ’
,→ , x32 , y32 , z32 , x33 , y33 , z33 , x34 , y34 , z34 , x35 , y35 , z35 , x36 , y36 , z36 −−
,→ p a r a m s=1 8 . 5 2 4 , 0 . 2 7 0 0 9 2 8 5 2 5 1 6 , 1 . 2 8 5 3 5 9 5 3 3 5 8 , 1 0 5 . 8 2 , 0 . 5 7 4 9 , 0 . 3 5 1 , loop_
,→ 0 . 8 1 8 2 , 0 . 0 7 0 7 , 0 . 3 4 , 0 . 8 4 7 6 , 0 . 7 3 1 5 , 0 . 1 3 8 , 0 . 4 8 5 1 , 0 . 2 5 0 9 , 0 . 1 4 4 , _publ_author_name
,→ 0 . 5 1 5 2 , 0 . 4 1 5 5 , 0 . 3 5 2 , 0 . 6 7 4 1 , − 0 . 0 8 7 3 , 0 . 3 5 2 , 0 . 6 4 3 4 , 0 . 8 7 7 3 , 0 . 1 6 4 , − ’ H. S i t e p u ’
,→ 0 . 0 7 8 7 , 0 . 4 1 6 , 0 . 1 6 8 , − 0 . 0 6 3 9 , 0 . 7 7 4 1 , 0 . 1 4 5 , 0 . 7 5 3 8 , 0 . 2 3 3 6 , 0 . 1 4 3 , ’W. W. Schmal ’
,→ 0 . 7 4 0 2 , 0 . 6 1 9 5 , 0 . 3 4 1 , 0 . 5 8 4 7 , 0 . 0 8 1 1 , 0 . 3 4 3 , 0 . 5 6 6 1 , − 0 . 0 0 3 4 , 0 . 0 1 1 , ’ J . K. S t a l i c k ’
,→ 0 . 6 0 6 2 , 0 . 3 5 3 3 , 0 . 4 8 9 , 0 . 5 6 6 5 , 0 . 6 4 9 8 , 0 . 0 0 5 , 0 . 6 7 1 1 , 0 . 1 5 2 4 , 0 . 4 9 6 , _journal_name_full
,→ 0 . 7 8 0 5 , 0 . 8 6 3 6 , 0 . 4 9 9 , 0 . 7 3 2 8 , 0 . 3 3 6 1 , 0 . 0 0 3 , 0 . 8 3 3 3 , 0 . 0 0 5 2 , 0 . 4 9 3 , ;
,→ 0 . 7 3 9 8 , 0 . 1 3 6 9 , 0 . 0 1 1 , − 0 . 0 7 3 2 , 0 . 4 9 2 7 , 0 . 4 9 2 , 0 . 8 8 6 8 , 0 . 5 , 0 . 4 6 8 , 0 . 5 , Applied Physics A
,→ 0 . 2 2 5 2 , 0 . 4 9 1 , 0 . 5 8 9 8 , 0 . 2 7 4 4 , 0 . 0 2 1 , − 0 . 0 8 4 5 , 0 . 0 5 0 7 , 0 . 0 4 1 , 0 . 5 6 4 2 , ;
,→ 0 . 2 0 3 6 , 0 . 4 4 7 , 0 . 7 3 4 7 , − 0 . 0 8 0 2 , 0 . 0 4 9 , 0 . 6 2 2 5 , 0 . 5 7 5 1 , 0 . 0 4 3 , 0 . 7 9 5 5 , _ j o u r n a l _ v o l u m e 74
,→ 0 . 4 2 4 7 , 0 . 0 4 8 , 0 . 6 9 7 1 , 0 . 2 6 4 3 , 0 . 4 4 4 , 0 . 5 3 8 6 , 0 . 8 0 2 3 , 0 . 4 4 9 , 0 . 7 6 6 1 , _ j o u r n a l _ y e a r 2002
,→ 0 . 6 4 5 3 , 0 . 0 4 1 , 0 . 6 0 2 7 , 0 . 8 5 3 1 , 0 . 4 6 3 , − 0 . 0 9 8 4 , 0 . 4 4 9 3 , 0 . 4 6 6 , − 0 . 0 6 4 2 , _ j o u r n a l _ p a g e _ f i r s t S1719
,→ 0 . 2 2 4 4 , 0 . 0 5 9 , − 0 . 0 3 9 5 , 0 . 0 6 9 7 , 0 . 0 4 9 , 0 . 8 7 0 2 & Cc C_s ^ 4 #9 ( _ j o u r n a l _ p a g e _ l a s t S1721
,→ a ^ 36 ) & mC144 & & SiO2 & low T r i d y m i t e & D o l l a s e and Baur , Am. _publ_Section_title
,→ M i n e r a l . 61 , 971−8 ( 1976 ) ;
1.0000000000000000 Correction of i n t e n s i t i e s fo r p r e f e r r e d o r i e n t a t i o n in
9 . 2 6 2 0 0 0 0 0 0 0 0 0 0 0 −2 . 5 0 1 6 0 0 0 0 0 0 0 0 0 0 0.00000000000000 ,→ n e u t r o n − d i f f r a c t i o n d a t a o f N i T i shape−memory a l l o y u s i n g t h e
9.26200000000000 2.50160000000000 0.00000000000000 ,→ g e n e r a l i z e d s p h e r i c a l − h a r m o n i c d e s c r i p t i o n
−6 . 4 9 0 9 8 9 5 3 0 0 0 0 0 0 0.00000000000000 22.90814604000000 ;
O Si
48 24 # Found i n AMS D a t a b a s e
Direct
0.22390000000000 0.92590000000000 0.81820000000000 O ( 4a ) _ a f l o w _ p r o t o ’ AB_mP4_11_e_e ’
0.92590000000000 0.22390000000000 0.31820000000000 O ( 4a ) _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 ’
0.41070000000000 0.73070000000000 0.34760000000000 O ( 4a ) _aflow_params_values ’ 2.8837 , 1.42393452856 , 1.61854561848 , 82.062 , 0.0387 ,
0.73070000000000 0.41070000000000 0.84760000000000 O ( 4a ) ,→ 0 . 8 2 5 2 , 0 . 5 8 8 7 , 0 . 7 1 8 4 ’
0.59350000000000 0.86950000000000 0.48510000000000 O ( 4a ) _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
0.86950000000000 0.59350000000000 0.98510000000000 O ( 4a ) _ a f l o w _ P e a r s o n ’mP4 ’
0.10690000000000 0.39490000000000 0.51520000000000 O ( 4a )
0.39490000000000 0.10690000000000 0.01520000000000 O ( 4a ) _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2yb "
0.06350000000000 0.76750000000000 0.67410000000000 O ( 4a ) _symmetry_space_group_name_H−M " P 1 21 /m 1 "
0.76750000000000 0.06350000000000 0.17410000000000 O ( 4a ) _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 11
0.26470000000000 0.56070000000000 0.14340000000000 O ( 4a )
0.56070000000000 0.26470000000000 0.64340000000000 O ( 4a ) _cell_length_a 2.88370
0.04130000000000 0.71330000000000 0.42130000000000 O ( 4a ) _cell_length_b 4.10620
0.71330000000000 0.04130000000000 0.92130000000000 O ( 4a ) _cell_length_c 4.66740
0.24800000000000 0.58400000000000 0.93610000000000 O ( 4a ) _cell_angle_alpha 90.00000
0.58400000000000 0.24800000000000 0.43610000000000 O ( 4a ) _cell_angle_beta 82.06200
0.62910000000000 0.91910000000000 0.75380000000000 O ( 4a ) _cell_angle_gamma 90.00000
0.91910000000000 0.62910000000000 0.25380000000000 O ( 4a )
0.09060000000000 0.37660000000000 0.74020000000000 O ( 4a ) loop_
0.37660000000000 0.09060000000000 0.24020000000000 O ( 4a ) _space_group_symop_id
0.27850000000000 0.96050000000000 0.58470000000000 O ( 4a ) _space_group_symop_operation_xyz
0.96050000000000 0.27850000000000 0.08470000000000 O ( 4a ) 1 x,y,z
0.42410000000000 0.73810000000000 0.06610000000000 O ( 4a ) 2 −x , y+1 / 2 , − z

645
3 −x , − y , − z ABC3_mP10_11_e_e_ef & a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4 −−
4 x , − y+1 / 2 , z ,→ p a r a m s=4 . 6 3 , 1 . 2 0 2 5 9 1 7 9 2 6 6 , 1 . 5 2 2 0 3 0 2 3 7 5 8 , 1 1 0 . 2 1 , 0 . 1 2 1 , 0 . 1 7 4 5 ,
,→ 0 . 3 5 3 1 , 0 . 7 0 8 6 , 0 . 4 0 0 9 , 0 . 1 1 6 5 , 0 . 8 5 4 4 , 0 . 5 3 6 1 , 0 . 6 9 4 3 & P2_1 /m
loop_ ,→ C_{ 2h }^ 2 # 11 ( e ^ 3 f ) & mP10 & G0_6 & KClO3 & & J . D a n i e s e n , A.
_atom_site_label ,→ H a z e l l , and F . K. L a r s e n , A c t a C r y s t . B 37 , 913−5 ( 1981 )
_atom_site_type_symbol 1.0000000000000000
_atom_site_symmetry_multiplicity 4.63000000000000 0.00000000000000 0.00000000000000
_atom_site_Wyckoff_label 0.00000000000000 5.56800000000000 0.00000000000000
_atom_site_fract_x −2 . 4 3 4 4 7 0 6 6 0 0 0 0 0 0 0.00000000000000 6.61313554000000
_atom_site_fract_y Cl K O
_atom_site_fract_z 2 2 6
_atom_site_occupancy Direct
Ni1 Ni 2 e 0.03870 0.25000 0.82520 1.00000 0.12100000000000 0.25000000000000 0.17450000000000 Cl ( 2e )
Ti1 Ti 2 e 0.58870 0.25000 0.71840 1.00000 0.87900000000000 0.75000000000000 0.82550000000000 Cl ( 2e )
0.35550000000000 0.25000000000000 0.70860000000000 K ( 2e )
NiTi: AB_mP4_11_e_e - POSCAR 0.64450000000000 0.75000000000000 0.29140000000000 K ( 2e )
0.40090000000000 0.25000000000000 0.11650000000000 O ( 2e )
0.59910000000000 0.75000000000000 0.88350000000000 O ( 2e )
AB_mP4_11_e_e & a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 −−p a r a m s=2 . 8 8 3 7 ,
0.14560000000000 0.03610000000000 0.30570000000000 O ( 4f )
,→ 1 . 4 2 3 9 3 4 5 2 8 5 6 , 1 . 6 1 8 5 4 5 6 1 8 4 8 , 8 2 . 0 6 2 , 0 . 0 3 8 7 , 0 . 8 2 5 2 , 0 . 5 8 8 7 , 0 . 7 1 8 4
0.14560000000000 0.46390000000000 0.30570000000000 O ( 4f )
,→ & P2_1 /m C_{ 2h }^ 2 # 11 ( e ^ 2 ) & mP4 & & N i T i & & H. S i t e p u ,
0.85440000000000 0.53610000000000 0.69430000000000 O ( 4f )
,→ W. W. Schmahl , and J . K. S t a l i c k , App. P h y s . A 74 , S1719 ( 2002 )
0.85440000000000 0.96390000000000 0.69430000000000 O ( 4f )
1.0000000000000000
2.88370000000000 0.00000000000000 0.00000000000000
0.00000000000000 4.10620000000000 0.00000000000000 α-Pu: A_mP16_11_8e - CIF
0.64457469000000 0.00000000000000 4.62267739000000
Ni Ti # CIF f i l e
2 2
Direct data_findsym−output
0.03870000000000 0.25000000000000 0.82520000000000 Ni ( 2e ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.96130000000000 0.75000000000000 0.17480000000000 Ni ( 2e )
0.41130000000000 0.75000000000000 0.28160000000000 Ti ( 2e ) _ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a Pu ’
0.58870000000000 0.25000000000000 0.71840000000000 Ti ( 2e ) _ c h e m i c a l _ f o r m u l a _ s u m ’ Pu ’

KClO3 (G06 ): ABC3_mP10_11_e_e_ef - CIF loop_

_publ_author_name
’W. H. Z a c h a r i a s e n ’
# CIF f i l e
’ F . H. E l l i n g e r ’
_journal_name_full
data_findsym−output
;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Acta C r y s t a l l o g r a p h i c a
;
_chemical_name_mineral ’ Potassium chlorate ’
_ j o u r n a l _ v o l u m e 16
_ c h e m i c a l _ f o r m u l a _ s u m ’K Cl O3 ’
_ j o u r n a l _ y e a r 1963
_ j o u r n a l _ p a g e _ f i r s t 777
loop_
_ j o u r n a l _ p a g e _ l a s t 783
_publ_author_name
_publ_Section_title
’ Jacob Danielsen ’
;
’ Alan H a z e l l ’
The C r y s t a l S t r u c t u r e o f Alpha P l u t o n i u m M e t a l
’ Finn Krebs Larsen ’
;
_journal_name_full
;
# Found i n Donohue , p p . 159−162
Acta C r y s t a l l o g r a p h i c a B
;
_ a f l o w _ p r o t o ’ A_mP16_11_8e ’
_ j o u r n a l _ v o l u m e 37
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , z6 , x7 , z7
_ j o u r n a l _ y e a r 1981
,→ , x8 , z8 ’
_ j o u r n a l _ p a g e _ f i r s t 913
_aflow_params_values ’ 6.183 , 0.779880316998 , 1.77308749798 , 101.79 , 0.345 ,
_ j o u r n a l _ p a g e _ l a s t 915
,→ 0 . 1 6 2 , 0 . 7 6 7 , 0 . 1 6 8 , 0 . 1 2 8 , 0 . 3 4 , 0 . 6 5 7 , 0 . 4 5 7 , 0 . 0 2 5 , 0 . 6 1 8 , 0 . 4 7 3 ,
_publ_Section_title
,→ 0 . 6 5 3 , 0 . 3 2 8 , − 0 . 0 7 4 , 0 . 8 6 9 , 0 . 8 9 4 ’
;
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
The S t r u c t u r e o f P o t a s s i u m C h l o r a t e a t 77 and 298 K
_ a f l o w _ P e a r s o n ’mP16 ’
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2yb "
_ a f l o w _ p r o t o ’ ABC3_mP10_11_e_e_ef ’
_symmetry_space_group_name_H−M " P 1 21 /m 1 "
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4 ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 11
_aflow_params_values ’ 4.63 , 1.20259179266 , 1.52203023758 , 110.21 , 0.121 ,
,→ 0 . 1 7 4 5 , 0 . 3 5 3 1 , 0 . 7 0 8 6 , 0 . 4 0 0 9 , 0 . 1 1 6 5 , 0 . 8 5 4 4 , 0 . 5 3 6 1 , 0 . 6 9 4 3 ’
_cell_length_a 6.18300
_ a f l o w _ S t r u k t u r b e r i c h t ’ G0_6 ’
_cell_length_b 4.82200
_ a f l o w _ P e a r s o n ’mP10 ’
_cell_length_c 10.96300
_cell_angle_alpha 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2yb "
_cell_angle_beta 101.79000
_symmetry_space_group_name_H−M " P 1 21 /m 1 "
_cell_angle_gamma 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 11
loop_
_cell_length_a 4.63000
_space_group_symop_id
_cell_length_b 5.56800
_space_group_symop_operation_xyz
_cell_length_c 7.04700
1 x,y,z
_cell_angle_alpha 90.00000
2 −x , y+1 / 2 , − z
_cell_angle_beta 110.2100
3 −x , − y , − z
_cell_angle_gamma 90.00000
4 x , − y+1 / 2 , z
loop_
loop_
_space_group_symop_id
_atom_site_label
_space_group_symop_operation_xyz
_atom_site_type_symbol
1 x,y,z
_atom_site_symmetry_multiplicity
2 −x , y+1 / 2 , − z
_atom_site_Wyckoff_label
3 −x , − y , − z
_atom_site_fract_x
4 x , − y+1 / 2 , z
_atom_site_fract_y
_atom_site_fract_z
loop_
_atom_site_occupancy
_atom_site_label
Pu1 Pu 2 e 0.34500 0.25000 0.16200 1.00000
_atom_site_type_symbol
Pu2 Pu 2 e 0.76700 0.25000 0.16800 1.00000
_atom_site_symmetry_multiplicity
Pu3 Pu 2 e 0.12800 0.25000 0.34000 1.00000
_atom_site_Wyckoff_label
Pu4 Pu 2 e 0.65700 0.25000 0.45700 1.00000
_atom_site_fract_x
Pu5 Pu 2 e 0.02500 0.25000 0.61800 1.00000
_atom_site_fract_y
Pu6 Pu 2 e 0.47300 0.25000 0.65300 1.00000
_atom_site_fract_z
Pu7 Pu 2 e 0.32800 0.25000 −0.07400 1.00000
_atom_site_occupancy
Pu8 Pu 2 e 0.86900 0.25000 0.89400 1.00000
Cl1 Cl 2 e 0.12100 0.25000 0.17450 1.00000
K1 K 2 e 0.35310 0.25000 0.70860 1.00000
O1 O 2 e 0.40090 0.25000 0.11650 1.00000 α-Pu: A_mP16_11_8e - POSCAR
O2 O 4 f 0.85440 0.53610 0.69430 1.00000
A_mP16_11_8e & a , b / a , c / a , \ b e t a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , z6 , x7 , z7
KClO3 (G06 ): ABC3_mP10_11_e_e_ef - POSCAR ,→ , x8 , z8 −−p a r a m s=6 . 1 8 3 , 0 . 7 7 9 8 8 0 3 1 6 9 9 8 , 1 . 7 7 3 0 8 7 4 9 7 9 8 , 1 0 1 . 7 9 , 0 . 3 4 5
,→ , 0 . 1 6 2 , 0 . 7 6 7 , 0 . 1 6 8 , 0 . 1 2 8 , 0 . 3 4 , 0 . 6 5 7 , 0 . 4 5 7 , 0 . 0 2 5 , 0 . 6 1 8 , 0 . 4 7 3 ,
,→ 0 . 6 5 3 , 0 . 3 2 8 , − 0 . 0 7 4 , 0 . 8 6 9 , 0 . 8 9 4 & P2_1 /m C_{ 2h }^ 2 # 11 ( e ^ 8 ) &

646
 ,→ mP16 & & Pu & a l p h a & Z a c h a r i a s e n and E l l i n g e r , A c t a C r y s t . 16 3.59450000000000 2.20350000000000 0.00000000000000
,→ , 777−83 ( 1963 ) 0.00353882930000 0.00000000000000 5.06899876470000
1.0000000000000000 Au Te
6.18300000000000 0.00000000000000 0.00000000000000 1 2
0.00000000000000 4.82200000000000 0.00000000000000 Direct
−2 . 2 4 0 0 1 7 2 1 0 0 0 0 0 0 0.00000000000000 10.73171430000000 0.00000000000000 0.00000000000000 0.00000000000000 Au ( 2a )
Pu 0.68790000000000 0.68790000000000 0.28890000000000 Te ( 4i )
16 0.31210000000000 0.31210000000000 0.71110000000000 Te ( 4i )
Direct
0.34500000000000 0.25000000000000 0.16200000000000 Pu ( 2e ) β-Pu: A_mC34_12_ah3i2j - CIF
0.65500000000000 0.75000000000000 0.83800000000000 Pu ( 2e )
0.23300000000000 0.75000000000000 0.83200000000000 Pu ( 2e )
# CIF f i l e
0.76700000000000 0.25000000000000 0.16800000000000 Pu ( 2e )
0.12800000000000 0.25000000000000 0.34000000000000 Pu ( 2e )
data_findsym−output
0.87200000000000 0.75000000000000 0.66000000000000 Pu ( 2e )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.34300000000000 0.75000000000000 0.54300000000000 Pu ( 2e )
0.65700000000000 0.25000000000000 0.45700000000000 Pu ( 2e )
_chemical_name_mineral ’ b e t a Plutonium ’
0.02500000000000 0.25000000000000 0.61800000000000 Pu ( 2e )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pu ’
−0 . 0 2 5 0 0 0 0 0 0 0 0 0 0 0 0.75000000000000 0.38200000000000 Pu ( 2e )
0.47300000000000 0.25000000000000 0.65300000000000 Pu ( 2e )
loop_
0.52700000000000 0.75000000000000 0.34700000000000 Pu ( 2e )
_publ_author_name
0.32800000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 4 0 0 0 0 0 0 0 0 0 0 0 Pu ( 2e )
’W. H. Z a c h a r i a s e n ’
0.67200000000000 0.75000000000000 0.07400000000000 Pu ( 2e )
’ F . H. E l l i n g e r ’
0.13100000000000 0.75000000000000 0.10600000000000 Pu ( 2e )
_journal_name_full
0.86900000000000 0.25000000000000 0.89400000000000 Pu ( 2e )
;
Acta C r y s t a l l o g r a p h i c a
Calaverite (AuTe2 , C34): AB2_mC6_12_a_i - CIF ;
_ j o u r n a l _ v o l u m e 16
# CIF f i l e _ j o u r n a l _ y e a r 1963
_ j o u r n a l _ p a g e _ f i r s t 369
data_findsym−output _ j o u r n a l _ p a g e _ l a s t 375
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _publ_Section_title
;
_chemical_name_mineral ’ Calaverite ’ The C r y s t a l S t r u c t u r e o f B e t a P l u t o n i u m M e t a l
_ c h e m i c a l _ f o r m u l a _ s u m ’Au Te2 ’ ;

loop_ # Found i n Donohue , p p . 162−165

_publ_author_name
’ K. R e i t h m a y e r ’ _ a f l o w _ p r o t o ’ A_mC34_12_ah3i2j ’
’W. S t e u r e r ’ _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 ’
’ H. S c h u l z ’ _aflow_params_values ’ 11.93871 , 0.876392843113 , 0.658278825769 , 129.00411 ,
’ J . L . de Boer ’ ,→ 0 . 2 2 , 0 . 8 5 4 , 0 . 2 4 1 , 0 . 6 6 3 , 0 . 7 4 5 , 0 . 5 6 6 , 0 . 2 3 8 , 0 . 3 5 5 , 0 . 2 3 2 , − 0 . 0 3 7 ,
_journal_name_full ,→ 0 . 3 3 3 , 0 . 3 5 , 0 . 5 8 6 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
Acta C r y s t a l l o g r a p h i c a B _ a f l o w _ P e a r s o n ’mC34 ’
;
_ j o u r n a l _ v o l u m e 49 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2y "
_ j o u r n a l _ y e a r 1993 _symmetry_space_group_name_H−M "C 1 2 /m 1 "
_journal_page_first 6 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 12
_ j o u r n a l _ p a g e _ l a s t 11
_publ_Section_title _cell_length_a 11.93871
; _cell_length_b 10.46300
H i g h − p r e s s u r e s i n g l e − c r y s t a l s t r u c t u r e s t u d y on c a l a v e r i t e , AuTe$_2$ _cell_length_c 7.85900
; _cell_angle_alpha 90.00000
_cell_angle_beta 129.00411
_ a f l o w _ p r o t o ’ AB2_mC6_12_a_i ’ _cell_angle_gamma 90.00000
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x2 , z2 ’
_aflow_params_values ’ 7.189 , 0.613019891501 , 0.705105021561 , 90.04 , 0.6879 , loop_
,→ 0 . 2 8 8 9 ’ _space_group_symop_id
_ a f l o w _ S t r u k t u r b e r i c h t ’ C34 ’ _space_group_symop_operation_xyz
_ a f l o w _ P e a r s o n ’mC6’ 1 x,y,z
2 −x , y , − z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2y " 3 −x , − y , − z
_symmetry_space_group_name_H−M "C 1 2 /m 1 " 4 x ,− y , z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 12 5 x+1 / 2 , y+1 / 2 , z
6 −x+1 / 2 , y+1 / 2 , − z
_cell_length_a 7.18900 7 −x+1 / 2 , − y+1 / 2 , − z
_cell_length_b 4.40700 8 x+1 / 2 , − y+1 / 2 , z
_cell_length_c 5.06900
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.04000 _atom_site_label
_cell_angle_gamma 90.00000 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_space_group_symop_id _atom_site_fract_x
_space_group_symop_operation_xyz _atom_site_fract_y
1 x,y,z _atom_site_fract_z
2 −x , y , − z _atom_site_occupancy
3 −x , − y , − z Pu1 Pu 2 a 0.00000 0.00000 0.00000 1.00000
4 x ,− y , z Pu2 Pu 4 h 0.00000 0.22000 0.50000 1.00000
5 x+1 / 2 , y+1 / 2 , z Pu3 Pu 4 i 0.85400 0.00000 0.24100 1.00000
6 −x+1 / 2 , y+1 / 2 , − z Pu4 Pu 4 i 0.66300 0.00000 0.74500 1.00000
7 −x+1 / 2 , − y+1 / 2 , − z Pu5 Pu 4 i 0.56600 0.00000 0.23800 1.00000
8 x+1 / 2 , − y+1 / 2 , z Pu6 Pu 8 j 0.35500 0.23200 −0.03700 1.00000
Pu7 Pu 8 j 0.33300 0.35000 0.58600 1.00000
loop_
_atom_site_label β-Pu: A_mC34_12_ah3i2j - POSCAR
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
A_mC34_12_ah3i2j & a , b / a , c / a , \ b e t a , y2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , y6 , z6 , x7 , y7 ,
_atom_site_Wyckoff_label
,→ z7 −−p a r a m s=1 1 . 9 3 8 7 1 , 0 . 8 7 6 3 9 2 8 4 3 1 1 3 , 0 . 6 5 8 2 7 8 8 2 5 7 6 9 , 1 2 9 . 0 0 4 1 1 ,
_atom_site_fract_x
,→ 0 . 2 2 , 0 . 8 5 4 , 0 . 2 4 1 , 0 . 6 6 3 , 0 . 7 4 5 , 0 . 5 6 6 , 0 . 2 3 8 , 0 . 3 5 5 , 0 . 2 3 2 , − 0 . 0 3 7 ,
_atom_site_fract_y
,→ 0 . 3 3 3 , 0 . 3 5 , 0 . 5 8 6 & C2 /m C_{ 2h }^ 3 # 12 ( a h i ^ 3 j ^ 2 ) & mC34 & &
_atom_site_fract_z
,→ Pu & b e t a & W. H. Z a c h a r i a s e n and F . H. E l l i n g e r , A c t a C r y s t .
_atom_site_occupancy
,→ 16 , 369−75 ( 1963 )
Au1 Au 2 a 0.00000 0.00000 0.00000 1.00000
1.0000000000000000
Te1 Te 4 i 0.68790 0.00000 0.28890 1.00000
5 . 9 6 9 3 5 7 4 9 9 1 5 2 0 0 −5 . 2 3 1 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000
5.96935749915200 5.23150000000000 0.00000000000000
Calaverite (AuTe2 , C34): AB2_mC6_12_a_i - POSCAR −4 . 9 4 6 2 6 6 8 6 4 8 8 1 0 0 0.00000000000000 6.10723547125700
Pu
AB2_mC6_12_a_i & a , b / a , c / a , \ b e t a , x2 , z2 −−p a r a m s=7 . 1 8 9 , 0 . 6 1 3 0 1 9 8 9 1 5 0 1 , 17
,→ 0 . 7 0 5 1 0 5 0 2 1 5 6 1 , 9 0 . 0 4 , 0 . 6 8 7 9 , 0 . 2 8 8 9 & C2 /m C^ 3_ { 2h } # 12 ( Direct
,→ a i ) & mC6 & C34 & AuTe_2 & & K. R e i t h m a y e r e t a l . , A c t a C r y s t . 0.00000000000000 0.00000000000000 0.00000000000000 Pu ( 2a )
,→ B 49 , 6−11 ( 1993 ) 0.22000000000000 0.78000000000000 0.50000000000000 Pu ( 4h )
1.0000000000000000 0.78000000000000 0.22000000000000 0.50000000000000 Pu ( 4h )
3 . 5 9 4 5 0 0 0 0 0 0 0 0 0 0 −2 . 2 0 3 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.14600000000000 0.14600000000000 0.75900000000000 Pu ( 4i )

647
 0.85400000000000 0.85400000000000 0.24100000000000 Pu ( 4i ) 0.78530000000000 0.78530000000000 0.77370000000000 Cl ( 4i )
0.33700000000000 0.33700000000000 0.25500000000000 Pu ( 4i ) 0.06951000000000 0.42689000000000 0.77520000000000 Cl ( 8j )
0.66300000000000 0.66300000000000 0.74500000000000 Pu ( 4i ) −0 . 0 6 9 5 1 0 0 0 0 0 0 0 0 0 0.57311000000000 0.22480000000000 Cl ( 8j )
0.43400000000000 0.43400000000000 0.76200000000000 Pu ( 4i ) 0.42689000000000 0.06951000000000 0.77520000000000 Cl ( 8j )
0.56600000000000 0.56600000000000 0.23800000000000 Pu ( 4i ) 0.57311000000000 −0 . 0 6 9 5 1 0 0 0 0 0 0 0 0 0 0.22480000000000 Cl ( 8j )
0.12300000000000 0.58700000000000 −0 . 0 3 7 0 0 0 0 0 0 0 0 0 0 0 Pu ( 8j )
0.41300000000000 0.87700000000000 0.03700000000000 Pu ( 8j ) Au5 Mn2 : A5B2_mC14_12_a2i_i - CIF
0.58700000000000 0.12300000000000 −0 . 0 3 7 0 0 0 0 0 0 0 0 0 0 0 Pu ( 8j )
0.87700000000000 0.41300000000000 0.03700000000000 Pu ( 8j )
# CIF f i l e
0.01700000000000 0.31700000000000 0.41400000000000 Pu ( 8j )
−0 . 0 1 7 0 0 0 0 0 0 0 0 0 0 0 0.68300000000000 0.58600000000000 Pu ( 8j )
data_findsym−output
0.31700000000000 0.01700000000000 0.41400000000000 Pu ( 8j )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.68300000000000 −0 . 0 1 7 0 0 0 0 0 0 0 0 0 0 0 0.58600000000000 Pu ( 8j )
_chemical_name_mineral ’ ’
AlCl3 (D015 ): AB3_mC16_12_g_ij - CIF _ c h e m i c a l _ f o r m u l a _ s u m ’ Au5 Mn2’

# CIF f i l e loop_
_publ_author_name
data_findsym−output ’ S . G. Humble ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _journal_name_full
;
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Aluminum t r i c h l o r i d e ’ Acta C r y s t a l l o g r a p h i c a
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al Cl3 ’ ;
_ j o u r n a l _ v o l u m e 17
loop_ _ j o u r n a l _ y e a r 1964
_publ_author_name _ j o u r n a l _ p a g e _ f i r s t 1485
’ S . I . Troyanov ’ _ j o u r n a l _ p a g e _ l a s t 1486
_journal_name_full _publ_Section_title
; ;
( R u s s i a n ) J o u r n a l o f I n o r g a n i c C h e m i s t r y ( t r a n s l a t e d from Z h u r n a l E s t a b l i s h m e n t o f an o r d e r e d p h a s e o f c o m p o s i t i o n Au$_5$Mn$_2$ i n t h e
,→ N e o r g a n i c h e s k o i K h i m i i ) ,→ g o l d − m a n g a n e s e s y s t e m
; ;
_ j o u r n a l _ v o l u m e 37
_ j o u r n a l _ y e a r 1992 # Found i n P e a r s o n , 346−348
_ j o u r n a l _ p a g e _ f i r s t 121
_ j o u r n a l _ p a g e _ l a s t 124 _ a f l o w _ p r o t o ’ A5B2_mC14_12_a2i_i ’
_publ_Section_title _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x2 , z2 , x3 , z3 , x4 , z4 ’
; _aflow_params_values ’ 9.188 , 0.430343926861 , 0.705158902917 , 97.56 , 0.14286 ,
The c r y s t a l s t r u c t u r e o f t i t a n i u m ( I I ) t e t r a c h l o r o a l u m i n a t e T i ( AlCl$_4$ ) ,→ 0 . 4 2 8 5 7 , 0 . 2 8 5 7 1 , 0 . 8 5 7 1 4 , 0 . 4 2 8 5 7 , 0 . 2 8 5 7 1 ’
,→ $_2$ and r e f i n e m e n t o f t h e c r y s t a l s t r u c t u r e o f AlCl$_3$ _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
; _ a f l o w _ P e a r s o n ’mC14 ’

# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2y "

,→ s d _ 1 2 5 0 1 2 0 _symmetry_space_group_name_H−M "C 1 2 /m 1 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 12
_ a f l o w _ p r o t o ’ AB3_mC16_12_g_ij ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y1 , x2 , z2 , x3 , y3 , z3 ’ _cell_length_a 9.18800
_aflow_params_values ’ 5.914 , 1.73047007102 , 1.03956712885 , 108.25 , 0.1662 , _cell_length_b 3.95400
,→ 0 . 2 1 4 7 , 0 . 2 2 6 3 , 0 . 2 5 1 8 , 0 . 3 2 1 3 1 , 0 . 2 2 4 8 ’ _cell_length_c 6.47900
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_15 ’ _cell_angle_alpha 90.00000
_ a f l o w _ P e a r s o n ’mC16 ’ _cell_angle_beta 97.56000
_cell_angle_gamma 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2y "
_symmetry_space_group_name_H−M "C 1 2 /m 1 " loop_
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 12 _space_group_symop_id
_space_group_symop_operation_xyz
_cell_length_a 5.91400 1 x,y,z
_cell_length_b 10.23400 2 −x , y , − z
_cell_length_c 6.14800 3 −x , − y , − z
_cell_angle_alpha 90.00000 4 x ,− y , z
_cell_angle_beta 108.25000 5 x+1 / 2 , y+1 / 2 , z
_cell_angle_gamma 90.00000 6 −x+1 / 2 , y+1 / 2 , − z
7 −x+1 / 2 , − y+1 / 2 , − z
loop_ 8 x+1 / 2 , − y+1 / 2 , z
_space_group_symop_id
_space_group_symop_operation_xyz loop_
1 x,y,z _atom_site_label
2 −x , y , − z _atom_site_type_symbol
3 −x , − y , − z _atom_site_symmetry_multiplicity
4 x ,− y , z _atom_site_Wyckoff_label
5 x+1 / 2 , y+1 / 2 , z _atom_site_fract_x
6 −x+1 / 2 , y+1 / 2 , − z _atom_site_fract_y
7 −x+1 / 2 , − y+1 / 2 , − z _atom_site_fract_z
8 x+1 / 2 , − y+1 / 2 , z _atom_site_occupancy
Au1 Au 2 a 0.00000 0.00000 0.00000 1.00000
loop_ Au2 Au 4 i 0.14286 0.00000 0.42857 1.00000
_atom_site_label Au3 Au 4 i 0.28571 0.00000 0.85714 1.00000
_atom_site_type_symbol Mn1 Mn 4 i 0.42857 0.00000 0.28571 1.00000
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
Au5 Mn2 : A5B2_mC14_12_a2i_i - POSCAR
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z A5B2_mC14_12_a2i_i & a , b / a , c / a , \ b e t a , x2 , z2 , x3 , z3 , x4 , z4 −−p a r a m s=9 . 1 8 8 ,
_atom_site_occupancy ,→ 0 . 4 3 0 3 4 3 9 2 6 8 6 1 , 0 . 7 0 5 1 5 8 9 0 2 9 1 7 , 9 7 . 5 6 , 0 . 1 4 2 8 6 , 0 . 4 2 8 5 7 , 0 . 2 8 5 7 1 ,
Al1 Al 4 g 0.00000 0.16620 0.00000 1.00000 ,→ 0 . 8 5 7 1 4 , 0 . 4 2 8 5 7 , 0 . 2 8 5 7 1 & C2 /m C_{ 2h }^ 3 # 12 ( a i ^ 3 ) &
Cl1 Cl 4 i 0.21470 0.00000 0.22630 1.00000 ,→ mC14 & & Au_5Mn_2 & & S . G. Humble , A c t a C r y s t . 17 , 1485−1486 (
Cl2 Cl 8 j 0.25180 0.32131 0.22480 1.00000 ,→ 1964 )
1.0000000000000000
4 . 5 9 4 0 0 0 0 0 0 0 0 0 0 0 −1 . 9 7 7 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000
AlCl3 (D015 ): AB3_mC16_12_g_ij - POSCAR 4.59400000000000 1.97700000000000 0.00000000000000
−0 . 8 5 2 4 0 5 4 8 2 5 5 9 0 0 0.00000000000000 6.42268214169900
AB3_mC16_12_g_ij & a , b / a , c / a , \ b e t a , y1 , x2 , z2 , x3 , y3 , z3 −−p a r a m s=5 . 9 1 4 , Au Mn
,→ 1 . 7 3 0 4 7 0 0 7 1 0 2 , 1 . 0 3 9 5 6 7 1 2 8 8 5 , 1 0 8 . 2 5 , 0 . 1 6 6 2 , 0 . 2 1 4 7 , 0 . 2 2 6 3 , 0 . 2 5 1 8 , 5 2
,→ 0 . 3 2 1 3 1 , 0 . 2 2 4 8 & C2 /m C_{ 2h }^ 3 # 12 ( g i j ) & mC16 & D0_{ 15 } Direct
,→ & AlCl_3 & & S . I . Troyanov , R u s s i a n J o u r n a l o f I n o r g a n i c 0.00000000000000 0.00000000000000 0.00000000000000 Au ( 2a )
,→ C h e m i s t r y 37 , 121−124 ( 1992 ) 0.14285714285700 0.14285714285700 0.42857142857100 Au ( 4i )
1.0000000000000000 0.85714285714300 0.85714285714300 0.57142857142900 Au ( 4i )
2 . 9 5 7 0 0 0 0 0 0 0 0 0 0 0 −5 . 1 1 7 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.28571428571400 0.28571428571400 0.85714285714300 Au ( 4i )
2.95700000000000 5.11700000000000 0.00000000000000 0.71428571428600 0.71428571428600 0.14285714285700 Au ( 4i )
−1 . 9 2 5 3 3 1 0 8 2 2 6 2 0 0 0.00000000000000 5.83875022788900 0.42857142857100 0.42857142857100 0.28571428571400 Mn ( 4i )
Al Cl 0.57142857142900 0.57142857142900 0.71428571428600 Mn ( 4i )
2 6
Direct
α-O: A_mC4_12_i - CIF
0.16620000000000 0.83380000000000 0.00000000000000 Al ( 4g )
0.83380000000000 0.16620000000000 0.00000000000000 Al ( 4g )
0.21470000000000 0.21470000000000 0.22630000000000 Cl ( 4i ) # CIF f i l e

648
 K r i s t a l l c h e m i e n a t \ " { u} r l i c h e r T e l l u r i d e I : V e r fe i n e ru n g der
data_findsym−output ,→ K r i s t a l l s t r u k t u r d e s S y l v a n i t s , AuAgTe$_4$
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;

_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a oxygen ’ # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /

_ c h e m i c a l _ f o r m u l a _ s u m ’O’ ,→ s d _ 1 7 0 2 9 5 0

loop_ _ a f l o w _ p r o t o ’ ABC4_mP12_13_e_a_2g ’
_publ_author_name _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y2 , x3 , y3 , z3 , x4 , y4 , z4 ’
’ R. J . Meier ’ _aflow_params_values ’ 8.95 , 0.500335195531 , 1.63360893855 , 145.35 , 0.5182 ,
’ R. B. H e l m h o l d t ’ ,→ 0 . 2 9 8 6 , 0 . 0 2 7 8 , 0 . 0 0 0 3 , 0 . 2 8 2 1 , 0 . 4 0 4 5 , 0 . 2 3 6 6 ’
_journal_name_full _ a f l o w _ S t r u k t u r b e r i c h t ’ E1_b ’
; _ a f l o w _ P e a r s o n ’mP12 ’
P h y s i c a l Review B
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2yc "
_ j o u r n a l _ v o l u m e 29 _symmetry_space_group_name_H−M " P 1 2 / c 1 "
_ j o u r n a l _ y e a r 1984 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 13
_ j o u r n a l _ p a g e _ f i r s t 1387
_ j o u r n a l _ p a g e _ l a s t 1393 _cell_length_a 8.95000
_publ_Section_title _cell_length_b 4.47800
; _cell_length_c 14.62080
N e u t r o n − d i f f r a c t i o n s t u d y o f $ \ a l p h a $ − and $ \ b e t a $ − o x y g e n _cell_angle_alpha 90.00000
; _cell_angle_beta 145.35000
_cell_angle_gamma 90.00000
_ a f l o w _ p r o t o ’ A_mC4_12_i ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , z1 ’ loop_
_aflow_params_values ’ 5.403 , 0.635387747548 , 0.940033314825 , 132.32 , 0.106 , _space_group_symop_id
,→ 0 . 1 7 3 ’ _space_group_symop_operation_xyz
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 1 x,y,z
_ a f l o w _ P e a r s o n ’mC4’ 2 −x , y , − z+1 / 2
3 −x , − y , − z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2y " 4 x , − y , z+1 / 2
_symmetry_space_group_name_H−M "C 1 2 /m 1 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 12 loop_
_atom_site_label
_cell_length_a 5.40300 _atom_site_type_symbol
_cell_length_b 3.43300 _atom_site_symmetry_multiplicity
_cell_length_c 5.07900 _atom_site_Wyckoff_label
_cell_angle_alpha 90.00000 _atom_site_fract_x
_cell_angle_beta 132.32000 _atom_site_fract_y
_cell_angle_gamma 90.00000 _atom_site_fract_z
_atom_site_occupancy
loop_ Au1 Au 2 a 0.00000 0.00000 0.00000 1.00000
_space_group_symop_id Ag1 Ag 2 e 0.00000 0.51820 0.25000 1.00000
_space_group_symop_operation_xyz Te1 Te 4 g 0.29860 0.02780 0.00030 1.00000
1 x,y,z Te2 Te 4 g 0.28210 0.40450 0.23660 1.00000
2 −x , y , − z
3 −x , − y , − z Sylvanite (AgAuTe4 , E1b ): ABC4_mP12_13_e_a_2g - POSCAR
4 x ,− y , z
5 x+1 / 2 , y+1 / 2 , z
ABC4_mP12_13_e_a_2g & a , b / a , c / a , \ b e t a , y2 , x3 , y3 , z3 , x4 , y4 , z4 −−p a r a m s=8 . 9 5
6 −x+1 / 2 , y+1 / 2 , − z
,→ , 0 . 5 0 0 3 3 5 1 9 5 5 3 1 , 1 . 6 3 3 6 0 8 9 3 8 5 5 , 1 4 5 . 3 5 , 0 . 5 1 8 2 , 0 . 2 9 8 6 , 0 . 0 2 7 8 ,
7 −x+1 / 2 , − y+1 / 2 , − z
,→ 0 . 0 0 0 3 , 0 . 2 8 2 1 , 0 . 4 0 4 5 , 0 . 2 3 6 6 & P2 / c C_{ 2h }^ 4 # 13 ( a e g ^ 2 ) &
8 x+1 / 2 , − y+1 / 2 , z
,→ mP12 & E1_b & AgAuTe4 & & F . P e r t l i k , TMPM 33 , 203−212 ( 1984 )
1.0000000000000000
loop_
8.95000000000000 0.00000000000000 0.00000000000000
_atom_site_label
0.00000000000000 4.47800000000000 0.00000000000000
_atom_site_type_symbol
−1 2 . 0 2 7 0 0 4 3 7 0 0 0 0 0 0 0.00000000000000 8.31237426000000
_atom_site_symmetry_multiplicity
Ag Au Te
_atom_site_Wyckoff_label
2 2 8
_atom_site_fract_x
Direct
_atom_site_fract_y
0.00000000000000 0.48180000000000 0.75000000000000 Ag ( 2e )
_atom_site_fract_z
0.00000000000000 0.51820000000000 0.25000000000000 Ag ( 2e )
_atom_site_occupancy
0.00000000000000 0.00000000000000 0.00000000000000 Au ( 2a )
O1 O 4 i 0.10600 0.00000 0.17300 1.00000
0.00000000000000 0.00000000000000 0.50000000000000 Au ( 2a )
0.29920000000000 0.02780000000000 0.00030000000000 Te ( 4g )
α-O: A_mC4_12_i - POSCAR 0.29920000000000 0.97220000000000 0.50030000000000 Te ( 4g )
0.70080000000000 0.02780000000000 0.49970000000000 Te ( 4g )
A_mC4_12_i & a , b / a , c / a , \ b e t a , x1 , z1 −−p a r a m s=5 . 4 0 3 , 0 . 6 3 5 3 8 7 7 4 7 5 4 8 , 0.70080000000000 0.97220000000000 0.99970000000000 Te ( 4g )
,→ 0 . 9 4 0 0 3 3 3 1 4 8 2 5 , 1 3 2 . 3 2 , 0 . 1 0 6 , 0 . 1 7 3 & C2 /m C__{ 2h }^ 3 # 12 ( i ) 0.28210000000000 0.40450000000000 0.23660000000000 Te ( 4g )
,→ & mC4 & & O & a l p h a & R. J . M e i e r and R. B. H e l m h o l d t , P h y s . 0.28210000000000 0.59550000000000 0.73660000000000 Te ( 4g )
,→ R e v . B 29 , 1387−93 ( 1984 ) 0.71790000000000 0.40450000000000 0.26340000000000 Te ( 4g )
1.0000000000000000 0.71790000000000 0.59550000000000 0.76340000000000 Te ( 4g )
2 . 7 0 1 5 0 0 0 0 0 0 0 0 0 0 −1 . 7 1 6 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000
2.70150000000000 1.71650000000000 0.00000000000000 Monoclinic (Hittorf’s) Phosphorus: A_mP84_13_21g - CIF
−3 . 4 1 9 5 4 1 6 4 3 8 4 1 0 0 0.00000000000000 3.75539291500000
O
# CIF f i l e
2
Direct
data_findsym−output
0.10600000000000 0.10600000000000 0.17300000000000 O ( 4i )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.89400000000000 0.89400000000000 0.82700000000000 O ( 4i )
_chemical_name_mineral ’ H i t t o r f ’
Sylvanite (AgAuTe4 , E1b ): ABC4_mP12_13_e_a_2g - CIF _chemical_formula_sum ’P ’

# CIF f i l e loop_
_publ_author_name
data_findsym−output ’ H. Thurn ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’ H. Krebs ’
_journal_name_full
_chemical_name_mineral ’ Sylvanite ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’Ag Au Te4 ’ Acta C r y s t a l l o g r a p h i c a B
;
loop_ _ j o u r n a l _ v o l u m e 25
_publ_author_name _ j o u r n a l _ y e a r 1969
’ F. Pertlik ’ _ j o u r n a l _ p a g e _ f i r s t 125
_journal_name_full _ j o u r n a l _ p a g e _ l a s t 135
; _publ_Section_title
T s c h e r m a k s m i n e r a l o g i s c h e und p e t r o g r a p h i s c h e M i t t e i l u n g e n ;
; " {U} b e r S t r u k t u r und E i g e n s c h a f t e n d e r H a l b m e t a l l e . X X I I . Die
_ j o u r n a l _ v o l u m e 33 ,→ K r i s t a l l s t r u k t u r d e s H i t t o r f s c h e n P h o s p h o r s
_ j o u r n a l _ y e a r 1984 ;
_ j o u r n a l _ p a g e _ f i r s t 203
_ j o u r n a l _ p a g e _ l a s t 212 # Found i n Donohue , p p . 292−295
_publ_Section_title
; _ a f l o w _ p r o t o ’ A_mP84_13_21g ’

649
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 0.74860000000000 −0 . 0 9 0 8 1 0 0 0 0 0 0 0 0 0 0.04464000000000 P ( 4g )
,→ , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11 0.74860000000000 1.09081000000000 0.54464000000000 P ( 4g )
,→ , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16 , 0.46426000000000 0.12736000000000 0.93158000000000 P ( 4g )
,→ x17 , y17 , z17 , x18 , y18 , z18 , x19 , y19 , z19 , x20 , y20 , z20 , x21 , y21 , z21 ’ 0.46426000000000 0.87264000000000 0.43158000000000 P ( 4g )
_aflow_params_values ’ 9.21 , 0.99348534202 , 2.45385450597 , 106.1 , 0.30089 , 0.53574000000000 0.12736000000000 0.56842000000000 P ( 4g )
,→ 0 . 2 0 1 2 7 , 0 . 1 8 1 4 7 , 0 . 1 7 3 8 7 , 0 . 0 3 2 6 2 , 0 . 1 1 6 9 5 , 0 . 0 5 0 1 4 , − 0 . 0 5 2 3 1 , 0.53574000000000 0.87264000000000 0.06842000000000 P ( 4g )
,→ 0 . 1 8 0 3 5 , − 0 . 0 7 5 8 9 , 0 . 7 8 0 9 9 , 0 . 1 1 6 3 4 , 0 . 7 9 4 6 3 , 0 . 6 7 8 7 2 , 0 . 1 7 3 8 , 0 . 6 8 4 6 3 0.49167000000000 0.36285000000000 0.96696000000000 P ( 4g )
,→ , 0 . 5 1 5 3 2 , 0 . 1 0 4 0 2 , 0 . 5 6 6 0 1 , 0 . 4 4 9 3 2 , 0 . 1 7 2 2 4 , 0 . 4 2 4 2 4 , 0 . 2 7 7 4 1 , 0.49167000000000 0.63715000000000 0.46696000000000 P ( 4g )
,→ 0 . 1 1 6 7 2 , 0 . 0 4 1 2 , 0 . 3 9 0 6 7 , 0 . 0 7 2 4 5 , − 0 . 0 0 0 9 2 , 0 . 1 5 8 8 1 , 0 . 0 4 4 9 7 , 0 . 7 8 8 4 7 0.50833000000000 0.36285000000000 0.53304000000000 P ( 4g )
,→ , 0 . 1 3 8 7 8 , 0 . 0 7 3 4 6 , 0 . 7 4 8 6 , − 0 . 0 9 0 8 1 , 0 . 0 4 4 6 4 , 0 . 5 3 5 7 4 , 0 . 8 7 2 6 4 , 0.50833000000000 0.63715000000000 0.03304000000000 P ( 4g )
,→ 0 . 0 6 8 4 2 , 0 . 5 0 8 3 3 , 0 . 6 3 7 1 5 , 0 . 0 3 3 0 4 , 0 . 3 0 5 1 5 , 0 . 6 3 7 1 5 , 0 . 0 6 6 1 7 , 0 . 2 5 0 4 1 0.30515000000000 0.36285000000000 0.56617000000000 P ( 4g )
,→ , 0 . 4 0 5 5 5 , 0 . 0 4 4 2 , 0 . 1 4 6 , 0 . 3 8 9 0 5 , 0 . 1 7 2 1 9 , 0 . 8 6 0 3 8 , 0 . 1 0 0 5 5 , 0 . 1 7 3 5 7 , 0.30515000000000 0.63715000000000 0.06617000000000 P ( 4g )
,→ 0 . 5 9 6 0 6 , 0 . 8 2 3 8 4 , 0 . 1 6 9 4 , 0 . 4 1 8 5 6 , 0 . 6 4 5 8 1 , 0 . 1 6 7 3 2 , − 0 . 0 5 4 1 8 , 0 . 3 2 2 9 6 0.69485000000000 0.36285000000000 0.93383000000000 P ( 4g )
,→ , 0 . 2 0 0 6 ’ 0.69485000000000 0.63715000000000 0.43383000000000 P ( 4g )
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 0.25041000000000 0.40555000000000 0.04420000000000 P ( 4g )
_ a f l o w _ P e a r s o n ’mP84 ’ 0.25041000000000 0.59445000000000 0.54420000000000 P ( 4g )
0.74959000000000 0.40555000000000 0.45580000000000 P ( 4g )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2yc " 0.74959000000000 0.59445000000000 0.95580000000000 P ( 4g )
_symmetry_space_group_name_H−M " P 1 2 / c 1 " 0.14600000000000 0.38905000000000 0.17219000000000 P ( 4g )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 13 0.14600000000000 0.61095000000000 0.67219000000000 P ( 4g )
0.85400000000000 0.38905000000000 0.32781000000000 P ( 4g )
_cell_length_a 9.21000 0.85400000000000 0.61095000000000 0.82781000000000 P ( 4g )
_cell_length_b 9.15000 0.13962000000000 0.10055000000000 0.32643000000000 P ( 4g )
_cell_length_c 22.60000 0.13962000000000 0.89945000000000 0.82643000000000 P ( 4g )
_cell_angle_alpha 90.00000 0.86038000000000 0.10055000000000 0.17357000000000 P ( 4g )
_cell_angle_beta 106.10000 0.86038000000000 0.89945000000000 0.67357000000000 P ( 4g )
_cell_angle_gamma 90.00000 0.40394000000000 0.17616000000000 0.83060000000000 P ( 4g )
0.40394000000000 0.82384000000000 0.33060000000000 P ( 4g )
loop_ 0.59606000000000 0.17616000000000 0.66940000000000 P ( 4g )
_space_group_symop_id 0.59606000000000 0.82384000000000 0.16940000000000 P ( 4g )
_space_group_symop_operation_xyz 0.17387000000000 0.03262000000000 0.11695000000000 P ( 4g )
1 x,y,z 0.17387000000000 0.96738000000000 0.61695000000000 P ( 4g )
2 −x , y , − z+1 / 2 0.82613000000000 0.03262000000000 0.38305000000000 P ( 4g )
3 −x , − y , − z 0.82613000000000 0.96738000000000 0.88305000000000 P ( 4g )
4 x , − y , z+1 / 2 0.41856000000000 0.35419000000000 0.66732000000000 P ( 4g )
0.41856000000000 0.64581000000000 0.16732000000000 P ( 4g )
loop_ 0.58144000000000 0.35419000000000 0.83268000000000 P ( 4g )
_atom_site_label 0.58144000000000 0.64581000000000 0.33268000000000 P ( 4g )
_atom_site_type_symbol −0 . 0 5 4 1 8 0 0 0 0 0 0 0 0 0 0.32296000000000 0.20060000000000 P ( 4g )
_atom_site_symmetry_multiplicity −0 . 0 5 4 1 8 0 0 0 0 0 0 0 0 0 0.67704000000000 0.70060000000000 P ( 4g )
_atom_site_Wyckoff_label 1.05418000000000 0.32296000000000 0.29940000000000 P ( 4g )
_atom_site_fract_x 1.05418000000000 0.67704000000000 0.79940000000000 P ( 4g )
_atom_site_fract_y 0.05014000000000 −0 . 0 5 2 3 1 0 0 0 0 0 0 0 0 0 0.18035000000000 P ( 4g )
_atom_site_fract_z 0.05014000000000 1.05231000000000 0.68035000000000 P ( 4g )
_atom_site_occupancy 0.94986000000000 −0 . 0 5 2 3 1 0 0 0 0 0 0 0 0 0 0.31965000000000 P ( 4g )
P1 P 4 g 0.30089 0.20127 0.18147 1.00000 0.94986000000000 1.05231000000000 0.81965000000000 P ( 4g )
P2 P 4 g 0.17387 0.03262 0.11695 1.00000 −0 . 0 7 5 8 9 0 0 0 0 0 0 0 0 0 0.21901000000000 0.61634000000000 P ( 4g )
P3 P 4 g 0.05014 −0.05231 0.18035 1.00000 −0 . 0 7 5 8 9 0 0 0 0 0 0 0 0 0 0.78099000000000 0.11634000000000 P ( 4g )
P4 P 4 g −0.07589 0.78099 0.11634 1.00000 1.07589000000000 0.21901000000000 0.88366000000000 P ( 4g )
P5 P 4 g 0.79463 0.67872 0.17380 1.00000 1.07589000000000 0.78099000000000 0.38366000000000 P ( 4g )
P6 P 4 g 0.68463 0.51532 0.10402 1.00000 0.20537000000000 0.32128000000000 0.82620000000000 P ( 4g )
P7 P 4 g 0.56601 0.44932 0.17224 1.00000 0.20537000000000 0.67872000000000 0.32620000000000 P ( 4g )
P8 P 4 g 0.42424 0.27741 0.11672 1.00000 0.79463000000000 0.32128000000000 0.67380000000000 P ( 4g )
P9 P 4 g 0.04120 0.39067 0.07245 1.00000 0.79463000000000 0.67872000000000 0.17380000000000 P ( 4g )
P10 P 4 g −0.00092 0.15881 0.04497 1.00000 0.31537000000000 0.48468000000000 0.89598000000000 P ( 4g )
P11 P 4 g 0.78847 0.13878 0.07346 1.00000 0.31537000000000 0.51532000000000 0.39598000000000 P ( 4g )
P12 P 4 g 0.74860 −0.09081 0.04464 1.00000 0.68463000000000 0.48468000000000 0.60402000000000 P ( 4g )
P13 P 4 g 0.53574 0.87264 0.06842 1.00000 0.68463000000000 0.51532000000000 0.10402000000000 P ( 4g )
P14 P 4 g 0.50833 0.63715 0.03304 1.00000 0.43399000000000 0.44932000000000 0.32776000000000 P ( 4g )
P15 P 4 g 0.30515 0.63715 0.06617 1.00000 0.43399000000000 0.55068000000000 0.82776000000000 P ( 4g )
P16 P 4 g 0.25041 0.40555 0.04420 1.00000 0.56601000000000 0.44932000000000 0.17224000000000 P ( 4g )
P17 P 4 g 0.14600 0.38905 0.17219 1.00000 0.56601000000000 0.55068000000000 0.67224000000000 P ( 4g )
P18 P 4 g 0.86038 0.10055 0.17357 1.00000 0.42424000000000 0.27741000000000 0.11672000000000 P ( 4g )
P19 P 4 g 0.59606 0.82384 0.16940 1.00000 0.42424000000000 0.72259000000000 0.61672000000000 P ( 4g )
P20 P 4 g 0.41856 0.64581 0.16732 1.00000 0.57576000000000 0.27741000000000 0.38328000000000 P ( 4g )
P21 P 4 g −0.05418 0.32296 0.20060 1.00000 0.57576000000000 0.72259000000000 0.88328000000000 P ( 4g )
0.04120000000000 0.39067000000000 0.07245000000000 P ( 4g )
Monoclinic (Hittorf’s) Phosphorus: A_mP84_13_21g - POSCAR 0.04120000000000 0.60933000000000 0.57245000000000 P ( 4g )
0.95880000000000 0.39067000000000 0.42755000000000 P ( 4g )
0.95880000000000 0.60933000000000 0.92755000000000 P ( 4g )
A_mP84_13_21g & a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 ,
,→ y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 ,
,→ z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16 Baddeleyite (ZrO2 , C43): A2B_mP12_14_2e_e - CIF
,→ , x17 , y17 , z17 , x18 , y18 , z18 , x19 , y19 , z19 , x20 , y20 , z20 , x21 , y21 , z21 −−
,→ p a r a m s=9 . 2 1 , 0 . 9 9 3 4 8 5 3 4 2 0 2 , 2 . 4 5 3 8 5 4 5 0 5 9 7 , 1 0 6 . 1 , 0 . 3 0 0 8 9 , 0 . 2 0 1 2 7 , # CIF f i l e
,→ 0 . 1 8 1 4 7 , 0 . 1 7 3 8 7 , 0 . 0 3 2 6 2 , 0 . 1 1 6 9 5 , 0 . 0 5 0 1 4 , − 0 . 0 5 2 3 1 , 0 . 1 8 0 3 5 , −
,→ 0 . 0 7 5 8 9 , 0 . 7 8 0 9 9 , 0 . 1 1 6 3 4 , 0 . 7 9 4 6 3 , 0 . 6 7 8 7 2 , 0 . 1 7 3 8 , 0 . 6 8 4 6 3 , 0 . 5 1 5 3 2 , data_findsym−output
,→ 0 . 1 0 4 0 2 , 0 . 5 6 6 0 1 , 0 . 4 4 9 3 2 , 0 . 1 7 2 2 4 , 0 . 4 2 4 2 4 , 0 . 2 7 7 4 1 , 0 . 1 1 6 7 2 , 0 . 0 4 1 2 , _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
,→ 0 . 3 9 0 6 7 , 0 . 0 7 2 4 5 , − 0 . 0 0 0 9 2 , 0 . 1 5 8 8 1 , 0 . 0 4 4 9 7 , 0 . 7 8 8 4 7 , 0 . 1 3 8 7 8 ,
,→ 0 . 0 7 3 4 6 , 0 . 7 4 8 6 , − 0 . 0 9 0 8 1 , 0 . 0 4 4 6 4 , 0 . 5 3 5 7 4 , 0 . 8 7 2 6 4 , 0 . 0 6 8 4 2 , 0 . 5 0 8 3 3 _chemical_name_mineral ’ Baddeleyite ’
,→ , 0 . 6 3 7 1 5 , 0 . 0 3 3 0 4 , 0 . 3 0 5 1 5 , 0 . 6 3 7 1 5 , 0 . 0 6 6 1 7 , 0 . 2 5 0 4 1 , 0 . 4 0 5 5 5 , 0 . 0 4 4 2 _ c h e m i c a l _ f o r m u l a _ s u m ’ Zr O2 ’
,→ , 0 . 1 4 6 , 0 . 3 8 9 0 5 , 0 . 1 7 2 1 9 , 0 . 8 6 0 3 8 , 0 . 1 0 0 5 5 , 0 . 1 7 3 5 7 , 0 . 5 9 6 0 6 , 0 . 8 2 3 8 4 ,
,→ 0 . 1 6 9 4 , 0 . 4 1 8 5 6 , 0 . 6 4 5 8 1 , 0 . 1 6 7 3 2 , − 0 . 0 5 4 1 8 , 0 . 3 2 2 9 6 , 0 . 2 0 0 6 & P2 / c loop_
,→ C_{ 2h }^ 4 # 13 ( g ^ 21 ) & mP84 & & P & H i t t o r f & Thurn and _publ_author_name
,→ Krebs , A c t a C r y s t . B 125 ( 1969 ) ’ C. J . Howard ’
1.0000000000000000 ’ R. J . H i l l ’
9.21000000000000 0.00000000000000 0.00000000000000 ’ B. E . R e i c h e r t ’
0.00000000000000 9.15000000000000 0.00000000000000 _journal_name_full
−6 . 2 6 7 3 1 1 1 6 0 0 0 0 0 0 0.00000000000000 21.71360888000000 ;
P Acta C r y s t a l l o g r a p h i c a B
84 ;
Direct _ j o u r n a l _ v o l u m e 44
0.30089000000000 0.20127000000000 0.18147000000000 P ( 4g ) _ j o u r n a l _ y e a r 1988
0.30089000000000 0.79873000000000 0.68147000000000 P ( 4g ) _ j o u r n a l _ p a g e _ f i r s t 116
0.69911000000000 0.20127000000000 0.31853000000000 P ( 4g ) _ j o u r n a l _ p a g e _ l a s t 120
0.69911000000000 0.79873000000000 0.81853000000000 P ( 4g ) _publ_Section_title
−0 . 0 0 0 9 2 0 0 0 0 0 0 0 0 0 0.15881000000000 0.04497000000000 P ( 4g ) ;
−0 . 0 0 0 9 2 0 0 0 0 0 0 0 0 0 0.84119000000000 0.54497000000000 P ( 4g ) S t r u c t u r e s o f ZrO$_2$ p o l y m o r p h s a t room t e m p e r a t u r e by h i g h − r e s o l u t i o n
1.00092000000000 0.15881000000000 0.45503000000000 P ( 4g ) ,→ n e u t r o n powder d i f f r a c t i o n
1.00092000000000 0.84119000000000 0.95503000000000 P ( 4g ) ;
0.21153000000000 0.13878000000000 0.42654000000000 P ( 4g )
0.21153000000000 0.86122000000000 0.92654000000000 P ( 4g ) _ a f l o w _ p r o t o ’ A2B_mP12_14_2e_e ’
0.78847000000000 0.13878000000000 0.07346000000000 P ( 4g ) _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 ’
0.78847000000000 0.86122000000000 0.57346000000000 P ( 4g ) _aflow_params_values ’ 5.1505 , 1.01186292593 , 1.03238520532 , 99.23 , 0.07 ,
0 . 2 5 1 4 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 8 1 0 0 0 0 0 0 0 0 0 0.45536000000000 P ( 4g ) ,→ 0 . 3 3 1 7 , 0 . 3 4 4 7 , 0 . 4 4 9 6 , 0 . 7 5 6 9 , 0 . 4 7 9 2 , 0 . 2 7 5 4 , 0 . 0 3 9 5 , 0 . 2 0 8 3 ’
0.25140000000000 1.09081000000000 0.95536000000000 P ( 4g ) _ a f l o w _ S t r u k t u r b e r i c h t ’ C43 ’

650
_ a f l o w _ P e a r s o n ’mP12 ’
_cell_length_a 9.31000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2ybc " _cell_length_b 8.07000
_symmetry_space_group_name_H−M " P 1 21 / c 1 " _cell_length_c 12.85000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 14 _cell_angle_alpha 90.00000
_cell_angle_beta 93.13333
_cell_length_a 5.15050 _cell_angle_gamma 90.00000
_cell_length_b 5.21160
_cell_length_c 5.31730 loop_
_cell_angle_alpha 90.00000 _space_group_symop_id
_cell_angle_beta 99.23000 _space_group_symop_operation_xyz
_cell_angle_gamma 90.00000 1 x,y,z
2 −x , y+1 / 2 , − z+1 / 2
loop_ 3 −x , − y , − z
_space_group_symop_id 4 x , − y+1 / 2 , z+1 / 2
_space_group_symop_operation_xyz
1 x,y,z loop_
2 −x , y+1 / 2 , − z+1 / 2 _atom_site_label
3 −x , − y , − z _atom_site_type_symbol
4 x , − y+1 / 2 , z+1 / 2 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_ _atom_site_fract_x
_atom_site_label _atom_site_fract_y
_atom_site_type_symbol _atom_site_fract_z
_atom_site_symmetry_multiplicity _atom_site_occupancy
_atom_site_Wyckoff_label Se1 Se 4 e 0.43700 0.18500 0.08400 1.00000
_atom_site_fract_x Se2 Se 4 e 0.24600 0.27300 −0.02300 1.00000
_atom_site_fract_y Se3 Se 4 e 0.24000 0.10200 0.82800 1.00000
_atom_site_fract_z Se4 Se 4 e 0.05000 −0.08000 0.85200 1.00000
_atom_site_occupancy Se5 Se 4 e 0.15700 0.66900 −0.09000 1.00000
O1 O 4 e 0.07000 0.33170 0.34470 1.00000 Se6 Se 4 e 0.14200 0.66000 0.09000 1.00000
O2 O 4 e 0.44960 0.75690 0.47920 1.00000 Se7 Se 4 e 0.36800 0.74600 0.16000 1.00000
Zr1 Zr 4 e 0.27540 0.03950 0.20830 1.00000 Se8 Se 4 e 0.33400 0.02100 0.21000 1.00000

Baddeleyite (ZrO2 , C43): A2B_mP12_14_2e_e - POSCAR β-Se (Al ): A_mP32_14_8e - POSCAR

A2B_mP12_14_2e_e & a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 −−p a r a m s= A_mP32_14_8e & a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5

,→ 5 . 1 5 0 5 , 1 . 0 1 1 8 6 2 9 2 5 9 3 , 1 . 0 3 2 3 8 5 2 0 5 3 2 , 9 9 . 2 3 , 0 . 0 7 , 0 . 3 3 1 7 , 0 . 3 4 4 7 , ,→ , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 −−p a r a m s=9 . 3 1 , 0 . 8 6 6 8 0 9 8 8 1 8 4 7 ,
,→ 0 . 4 4 9 6 , 0 . 7 5 6 9 , 0 . 4 7 9 2 , 0 . 2 7 5 4 , 0 . 0 3 9 5 , 0 . 2 0 8 3 & P2_1 / c C_{ 2h }^ 5 ,→ 1 . 3 8 0 2 3 6 3 0 5 0 5 , 9 3 . 1 3 3 3 3 , 0 . 4 3 7 , 0 . 1 8 5 , 0 . 0 8 4 , 0 . 2 4 6 , 0 . 2 7 3 , − 0 . 0 2 3 ,
,→ # 14 ( e ^ 3 ) & mP12 & C43 & ZrO2 & B a d d e l e y i t e & Howard , H i l l , ,→ 0 . 2 4 , 0 . 1 0 2 , 0 . 8 2 8 , 0 . 0 5 , − 0 . 0 8 , 0 . 8 5 2 , 0 . 1 5 7 , 0 . 6 6 9 , − 0 . 0 9 , 0 . 1 4 2 , 0 . 6 6 ,
,→ and R e i c h e r t , A c t a C r y s t . B 44 , 116−20 ( 1988 ) ,→ 0 . 0 9 , 0 . 3 6 8 , 0 . 7 4 6 , 0 . 1 6 , 0 . 3 3 4 , 0 . 0 2 1 , 0 . 2 1 & P2_1 / c C_{ 2h }^ 5 #
1.0000000000000000 ,→ 14 ( e ^ 8 ) & mP32 & A_l & Se & b e t a & Marsh , P a u l i n g , and
5.15050000000000 0.00000000000000 0.00000000000000 ,→ McCullough , A c t a C r y s t . 6 , 71−75 ( 1953 )
0.00000000000000 5.21160000000000 0.00000000000000 1.0000000000000000
−0 . 8 5 2 8 8 4 4 4 0 0 0 0 0 0 0.00000000000000 5.24845381000000 9.31000000000000 0.00000000000000 0.00000000000000
O Zr 0.00000000000000 8.07000000000000 0.00000000000000
8 4 −0 . 7 0 2 3 7 7 5 2 0 0 0 0 0 0 0.00000000000000 12.83078976000000
Direct Se
0.07000000000000 0.16830000000000 0.84470000000000 O ( 4e ) 32
0.07000000000000 0.33170000000000 0.34470000000000 O ( 4e ) Direct
0.93000000000000 0.66830000000000 0.65530000000000 O ( 4e ) 0.43700000000000 0.18500000000000 0.08400000000000 Se ( 4e )
0.93000000000000 0.83170000000000 0.15530000000000 O ( 4e ) 0.43700000000000 0.31500000000000 0.58400000000000 Se ( 4e )
0.44960000000000 0.74310000000000 0.97920000000000 O ( 4e ) 0.56300000000000 0.68500000000000 0.41600000000000 Se ( 4e )
0.44960000000000 0.75690000000000 0.47920000000000 O ( 4e ) 0.56300000000000 0 . 8 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 4 0 0 0 0 0 0 0 0 0 0 0 Se ( 4e )
0.55040000000000 0.24310000000000 0.52080000000000 O ( 4e ) 0.24600000000000 0.22700000000000 0.47700000000000 Se ( 4e )
0.55040000000000 0.25690000000000 0.02080000000000 O ( 4e ) 0.24600000000000 0 . 2 7 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 3 0 0 0 0 0 0 0 0 0 0 0 Se ( 4e )
0.27540000000000 0.03950000000000 0.20830000000000 Zr ( 4e ) 0.75400000000000 0.72700000000000 0.02300000000000 Se ( 4e )
0.27540000000000 0.46050000000000 0.70830000000000 Zr ( 4e ) 0.75400000000000 0.77300000000000 0.52300000000000 Se ( 4e )
0.72460000000000 0.53950000000000 0.29170000000000 Zr ( 4e ) 0.24000000000000 0.10200000000000 0.82800000000000 Se ( 4e )
0.72460000000000 0.96050000000000 0.79170000000000 Zr ( 4e ) 0.24000000000000 0.39800000000000 0.32800000000000 Se ( 4e )
0.76000000000000 0.60200000000000 0.67200000000000 Se ( 4e )
β-Se (Al ): A_mP32_14_8e - CIF 0.76000000000000 0.89800000000000 0.17200000000000 Se ( 4e )
−0 . 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0.08000000000000 0.14800000000000 Se ( 4e )
0 . 0 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0.85200000000000 Se ( 4e )
# CIF f i l e
−0 . 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0.42000000000000 0.64800000000000 Se ( 4e )
0.05000000000000 0.58000000000000 0.35200000000000 Se ( 4e )
data_findsym−output
0.15700000000000 0 . 6 6 9 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 Se ( 4e )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.15700000000000 0.83100000000000 0.41000000000000 Se ( 4e )
0.84300000000000 0.16900000000000 0.59000000000000 Se ( 4e )
_chemical_name_mineral ’ b e t a Selenium ’
0.84300000000000 0.33100000000000 0.09000000000000 Se ( 4e )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Se ’
0.14200000000000 0.66000000000000 0.09000000000000 Se ( 4e )
0.14200000000000 0.84000000000000 0.59000000000000 Se ( 4e )
loop_
0.85800000000000 0.16000000000000 0.41000000000000 Se ( 4e )
_publ_author_name
0.85800000000000 0 . 3 4 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 Se ( 4e )
’ R. E . Marsh ’
0.36800000000000 0.74600000000000 0.16000000000000 Se ( 4e )
’ L. Pauling ’
0.36800000000000 0.75400000000000 0.66000000000000 Se ( 4e )
’ J . D. McCullough ’
0.63200000000000 0.24600000000000 0.34000000000000 Se ( 4e )
_journal_name_full
0.63200000000000 0.25400000000000 0.84000000000000 Se ( 4e )
;
0.33400000000000 0.02100000000000 0.21000000000000 Se ( 4e )
Acta C r y s t a l l o g r a p h i c a
0.33400000000000 0.47900000000000 0.71000000000000 Se ( 4e )
;
0 . 6 6 6 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0.79000000000000 Se ( 4e )
_journal_volume 6
0.66600000000000 0.52100000000000 0.29000000000000 Se ( 4e )
_ j o u r n a l _ y e a r 1953
_ j o u r n a l _ p a g e _ f i r s t 71
_ j o u r n a l _ p a g e _ l a s t 75 Se (Ak ): A_mP64_14_16e - CIF
_publ_Section_title
; # CIF f i l e
The C r y s t a l S t r u c t u r e o f $ \ b e t a $ S e l e n i u m
; data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# Found i n Donohue , p p . 379−384
_chemical_name_mineral ’ red selenium ’
_ a f l o w _ p r o t o ’ A_mP32_14_8e ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Se ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5
,→ , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 ’ loop_
_aflow_params_values ’ 9.31 , 0.866809881847 , 1.38023630505 , 93.13333 , 0.437 , _publ_author_name
,→ 0 . 1 8 5 , 0 . 0 8 4 , 0 . 2 4 6 , 0 . 2 7 3 , − 0 . 0 2 3 , 0 . 2 4 , 0 . 1 0 2 , 0 . 8 2 8 , 0 . 0 5 , − 0 . 0 8 , ’ Olav Foss ’
,→ 0 . 8 5 2 , 0 . 1 5 7 , 0 . 6 6 9 , − 0 . 0 9 , 0 . 1 4 2 , 0 . 6 6 , 0 . 0 9 , 0 . 3 6 8 , 0 . 7 4 6 , 0 . 1 6 , 0 . 3 3 4 , ’ Vitalijus Janickis ’
,→ 0 . 0 2 1 , 0 . 2 1 ’ _journal_name_full
;
_ a f l o w _ S t r u k t u r b e r i c h t ’ A_l ’ J o u r n a l of t h e Chemical Society , Chemical Communications
_ a f l o w _ P e a r s o n ’mP32 ’ ;
_journal_volume
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2ybc " _ j o u r n a l _ y e a r 1977
_symmetry_space_group_name_H−M " P 1 21 / c 1 " _ j o u r n a l _ p a g e _ f i r s t 834
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 14 _ j o u r n a l _ p a g e _ l a s t 835

651
_publ_Section_title 0.08347000000000 0.82945000000000 0.18553000000000 Se ( 4e )
; 0.19177000000000 0.68662000000000 0.50963000000000 Se ( 4e )
X−Ray c r y s t a l s t r u c t u r e o f a new r e d , m o n o c l i n i c form o f 0.19177000000000 0.81338000000000 0.00963000000000 Se ( 4e )
,→ c y c l o − o c t a s e l e n i u m , Se$_ { 8 } $ 0.80823000000000 0.18662000000000 −0 . 0 0 9 6 3 0 0 0 0 0 0 0 0 0 Se ( 4e )
; 0.80823000000000 0.31338000000000 0.49037000000000 Se ( 4e )
0.31020000000000 0.73961000000000 0.14402000000000 Se ( 4e )
# Found i n P e a r s o n ’ s Hanbook , V o l . IV , p . 5716 0.31020000000000 0.76039000000000 0.64402000000000 Se ( 4e )
0.68980000000000 0.23961000000000 0.35598000000000 Se ( 4e )
_ a f l o w _ p r o t o ’ A_mP64_14_16e ’ 0.68980000000000 0.26039000000000 0.85598000000000 Se ( 4e )
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 0.30834000000000 −0 . 0 9 1 3 7 0 0 0 0 0 0 0 0 0 0.54778000000000 Se ( 4e )
,→ , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , z11 0.30834000000000 0.59137000000000 0.04778000000000 Se ( 4e )
,→ , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16 ’ 0.69166000000000 0.09137000000000 0.45222000000000 Se ( 4e )
_aflow_params_values ’ 15.018 , 0.979691037422 , 0.585231056066 , 93.61 , 0.18313 0.69166000000000 0.40863000000000 −0 . 0 4 7 7 8 0 0 0 0 0 0 0 0 0 Se ( 4e )
,→ , 0 . 1 4 0 6 3 , 0 . 0 3 4 5 1 , 0 . 2 2 8 5 6 , 0 . 2 8 4 0 8 , 0 . 1 2 2 6 2 , 0 . 3 5 5 4 8 , 0 . 3 1 9 0 7 , − 0.24353000000000 −0 . 0 0 5 5 3 0 0 0 0 0 0 0 0 0 0.73353000000000 Se ( 4e )
,→ 0 . 0 0 5 4 8 , 0 . 4 7 8 2 6 , 0 . 2 8 7 7 6 , 0 . 1 6 1 3 1 , 0 . 5 2 8 5 3 , 0 . 1 4 4 3 8 , 0 . 0 9 3 4 5 , 0 . 4 7 9 6 6 0.24353000000000 0.50553000000000 0.23353000000000 Se ( 4e )
,→ , 0 . 0 4 0 3 3 , 0 . 2 7 1 0 2 , 0 . 3 6 2 9 6 , − 0 . 0 2 8 1 8 , 0 . 1 5 1 2 3 , 0 . 2 2 5 2 1 , 0 . 0 4 2 6 1 , 0.75647000000000 0.00553000000000 0.26647000000000 Se ( 4e )
,→ 0 . 2 3 4 3 , 0 . 0 9 5 5 2 , 0 . 4 8 6 0 1 , 0 . 1 4 2 1 3 , 0 . 0 1 2 9 8 , 0 . 5 8 8 8 3 , 0 . 2 7 8 1 5 , − 0 . 0 1 9 3 1 0.75647000000000 0.49447000000000 0.76647000000000 Se ( 4e )
,→ , 0 . 7 1 4 7 6 , 0 . 1 2 1 3 5 , 0 . 0 8 3 4 7 , 0 . 8 2 9 4 5 , 0 . 1 8 5 5 3 , 0 . 1 9 1 7 7 , 0 . 8 1 3 3 8 , 0.22856000000000 0.21592000000000 0.62262000000000 Se ( 4e )
,→ 0 . 0 0 9 6 3 , 0 . 3 1 0 2 , 0 . 7 3 9 6 1 , 0 . 1 4 4 0 2 , 0 . 3 0 8 3 4 , 0 . 5 9 1 3 7 , 0 . 0 4 7 7 8 , 0 . 2 4 3 5 3 , 0.22856000000000 0.28408000000000 0.12262000000000 Se ( 4e )
,→ 0 . 5 0 5 5 3 , 0 . 2 3 3 5 3 ’ 0.77144000000000 0.71592000000000 0.87738000000000 Se ( 4e )
_ a f l o w _ S t r u k t u r b e r i c h t ’ A_k ’ 0.77144000000000 0.78408000000000 0.37738000000000 Se ( 4e )
_ a f l o w _ P e a r s o n ’mP64 ’ 0.35548000000000 0.18093000000000 0.49452000000000 Se ( 4e )
0.35548000000000 0.31907000000000 −0 . 0 0 5 4 8 0 0 0 0 0 0 0 0 0 Se ( 4e )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2ybc " 0.64452000000000 0.68093000000000 0.00548000000000 Se ( 4e )
_symmetry_space_group_name_H−M " P 1 21 / c 1 " 0.64452000000000 0.81907000000000 0.50548000000000 Se ( 4e )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 14 0.47826000000000 0.21224000000000 0.66131000000000 Se ( 4e )
0.47826000000000 0.28776000000000 0.16131000000000 Se ( 4e )
_cell_length_a 15.01800 0.52174000000000 0.71224000000000 0.83869000000000 Se ( 4e )
_cell_length_b 14.71300 0.52174000000000 0.78776000000000 0.33869000000000 Se ( 4e )
_cell_length_c 8.78900 0.47147000000000 0.64438000000000 0.40655000000000 Se ( 4e )
_cell_angle_alpha 90.00000 0.47147000000000 0.85562000000000 −0 . 0 9 3 4 5 0 0 0 0 0 0 0 0 0 Se ( 4e )
_cell_angle_beta 93.61000 0.52853000000000 0.14438000000000 0.09345000000000 Se ( 4e )
_cell_angle_gamma 90.00000 0.52853000000000 0.35562000000000 0.59345000000000 Se ( 4e )
0.47966000000000 0.04033000000000 0.27102000000000 Se ( 4e )
loop_ 0.47966000000000 0.45967000000000 0.77102000000000 Se ( 4e )
_space_group_symop_id 0.52034000000000 −0 . 0 4 0 3 3 0 0 0 0 0 0 0 0 0 0.72898000000000 Se ( 4e )
_space_group_symop_operation_xyz 0.52034000000000 0.54033000000000 0.22898000000000 Se ( 4e )
1 x,y,z 0.36296000000000 −0 . 0 2 8 1 8 0 0 0 0 0 0 0 0 0 0.15123000000000 Se ( 4e )
2 −x , y+1 / 2 , − z+1 / 2 0.36296000000000 0.52818000000000 0.65123000000000 Se ( 4e )
3 −x , − y , − z 0.63704000000000 0.02818000000000 0.84877000000000 Se ( 4e )
4 x , − y+1 / 2 , z+1 / 2 0.63704000000000 0.47182000000000 0.34877000000000 Se ( 4e )
0.22521000000000 0.04261000000000 0.23430000000000 Se ( 4e )
loop_ 0.22521000000000 0.45739000000000 0.73430000000000 Se ( 4e )
_atom_site_label 0.77479000000000 −0 . 0 4 2 6 1 0 0 0 0 0 0 0 0 0 0.76570000000000 Se ( 4e )
_atom_site_type_symbol 0.77479000000000 0.54261000000000 0.26570000000000 Se ( 4e )
_atom_site_symmetry_multiplicity −0 . 0 9 5 5 2 0 0 0 0 0 0 0 0 0 −0 . 0 1 3 9 9 0 0 0 0 0 0 0 0 0 0.35787000000000 Se ( 4e )
_atom_site_Wyckoff_label 0.09552000000000 0.01399000000000 0.64213000000000 Se ( 4e )
_atom_site_fract_x 0.09552000000000 0.48601000000000 0.14213000000000 Se ( 4e )
_atom_site_fract_y −0 . 0 9 5 5 2 0 0 0 0 0 0 0 0 0 0.51399000000000 0.85787000000000 Se ( 4e )
_atom_site_fract_z
_atom_site_occupancy B2 Pd5 : A2B5_mC28_15_f_e2f - CIF
Se1 Se 4 e 0.18313 0.14063 0.03451 1.00000
Se2 Se 4 e 0.22856 0.28408 0.12262 1.00000
# CIF f i l e
Se3 Se 4 e 0.35548 0.31907 −0.00548 1.00000
Se4 Se 4 e 0.47826 0.28776 0.16131 1.00000
data_findsym−output
Se5 Se 4 e 0.52853 0.14438 0.09345 1.00000
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Se6 Se 4 e 0.47966 0.04033 0.27102 1.00000
Se7 Se 4 e 0.36296 −0.02818 0.15123 1.00000
_chemical_name_mineral ’ ’
Se8 Se 4 e 0.22521 0.04261 0.23430 1.00000
_ c h e m i c a l _ f o r m u l a _ s u m ’B2 Pd5 ’
Se9 Se 4 e 0.09552 0.48601 0.14213 1.00000
Se10 Se 4 e 0.01298 0.58883 0.27815 1.00000
loop_
Se11 Se 4 e −0.01931 0.71476 0.12135 1.00000
_publ_author_name
Se12 Se 4 e 0.08347 0.82945 0.18553 1.00000
’ Erik Stenberg ’
Se13 Se 4 e 0.19177 0.81338 0.00963 1.00000
_journal_name_full
Se14 Se 4 e 0.31020 0.73961 0.14402 1.00000
;
Se15 Se 4 e 0.30834 0.59137 0.04778 1.00000
A c t a Chemica S c a n d i n a v i c a
Se16 Se 4 e 0.24353 0.50553 0.23353 1.00000
;
_ j o u r n a l _ v o l u m e 15
Se (Ak ): A_mP64_14_16e - POSCAR _ j o u r n a l _ y e a r 1961
_ j o u r n a l _ p a g e _ f i r s t 861
A_mP64_14_16e & a , b / a , c / a , \ b e t a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , _ j o u r n a l _ p a g e _ l a s t 870
,→ y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 , x9 , y9 , z9 , x10 , y10 , z10 , x11 , y11 , _publ_Section_title
,→ z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15 , x16 , y16 , z16 ;
,→ −−p a r a m s=1 5 . 0 1 8 , 0 . 9 7 9 6 9 1 0 3 7 4 2 2 , 0 . 5 8 5 2 3 1 0 5 6 0 6 6 , 9 3 . 6 1 , 0 . 1 8 3 1 3 , The C r y s t a l S t r u c t u r e s o f Pd$_5$B$_2$ , ( Mn$_5$C$_2$ ) , and Pd$_3$B
,→ 0 . 1 4 0 6 3 , 0 . 0 3 4 5 1 , 0 . 2 2 8 5 6 , 0 . 2 8 4 0 8 , 0 . 1 2 2 6 2 , 0 . 3 5 5 4 8 , 0 . 3 1 9 0 7 , − ;
,→ 0 . 0 0 5 4 8 , 0 . 4 7 8 2 6 , 0 . 2 8 7 7 6 , 0 . 1 6 1 3 1 , 0 . 5 2 8 5 3 , 0 . 1 4 4 3 8 , 0 . 0 9 3 4 5 , 0 . 4 7 9 6 6
,→ , 0 . 0 4 0 3 3 , 0 . 2 7 1 0 2 , 0 . 3 6 2 9 6 , − 0 . 0 2 8 1 8 , 0 . 1 5 1 2 3 , 0 . 2 2 5 2 1 , 0 . 0 4 2 6 1 , _ a f l o w _ p r o t o ’ A2B5_mC28_15_f_e2f ’
,→ 0 . 2 3 4 3 , 0 . 0 9 5 5 2 , 0 . 4 8 6 0 1 , 0 . 1 4 2 1 3 , 0 . 0 1 2 9 8 , 0 . 5 8 8 8 3 , 0 . 2 7 8 1 5 , − 0 . 0 1 9 3 1 _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 ’
,→ , 0 . 7 1 4 7 6 , 0 . 1 2 1 3 5 , 0 . 0 8 3 4 7 , 0 . 8 2 9 4 5 , 0 . 1 8 5 5 3 , 0 . 1 9 1 7 7 , 0 . 8 1 3 3 8 , _aflow_params_values ’ 12.786 , 0.387533239481 , 0.427968090099 , 97.03333 ,
,→ 0 . 0 0 9 6 3 , 0 . 3 1 0 2 , 0 . 7 3 9 6 1 , 0 . 1 4 4 0 2 , 0 . 3 0 8 3 4 , 0 . 5 9 1 3 7 , 0 . 0 4 7 7 8 , 0 . 2 4 3 5 3 , ,→ 0 . 5 7 2 7 , 0 . 1 0 6 , 0 . 3 1 1 , 0 . 0 7 7 , 0 . 0 9 5 8 , 0 . 0 9 5 2 , 0 . 4 2 1 3 , 0 . 7 1 2 7 , 0 . 0 7 2 6 ,
,→ 0 . 5 0 5 5 3 , 0 . 2 3 3 5 3 & P2_1 / c C_{ 2h }^ 5 # 14 ( e ^ 16 ) & mP64 & A_k & ,→ 0 . 3 1 3 8 ’
,→ Se & Red ( gamma ) & F o s s and J a n i c k i s J . Chem. S o c . , Chem. _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
,→ Comm. 834−835 ( 1977 ) _ a f l o w _ P e a r s o n ’mC28 ’
1.0000000000000000
15.01800000000000 0.00000000000000 0.00000000000000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2yc "
0.00000000000000 14.71300000000000 0.00000000000000 _symmetry_space_group_name_H−M "C 1 2 / c 1 "
−0 . 5 5 3 3 9 6 8 1 0 0 0 0 0 0 0.00000000000000 8.77156046000000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 15
Se
64 _cell_length_a 12.78600
Direct _cell_length_b 4.95500
0.18313000000000 0.14063000000000 0.03451000000000 Se ( 4e ) _cell_length_c 5.47200
0.18313000000000 0.35937000000000 0.53451000000000 Se ( 4e ) _cell_angle_alpha 90.00000
0.81687000000000 0.64063000000000 0.46549000000000 Se ( 4e ) _cell_angle_beta 97.03333
0.81687000000000 0 . 8 5 9 3 7 0 0 0 0 0 0 0 0 0 −0 . 0 3 4 5 1 0 0 0 0 0 0 0 0 0 Se ( 4e ) _cell_angle_gamma 90.00000
−0 . 0 1 2 9 8 0 0 0 0 0 0 0 0 0 0.08883000000000 0.22185000000000 Se ( 4e )
0 . 0 1 2 9 8 0 0 0 0 0 0 0 0 0 −0 . 0 8 8 8 3 0 0 0 0 0 0 0 0 0 0.77815000000000 Se ( 4e ) loop_
−0 . 0 1 2 9 8 0 0 0 0 0 0 0 0 0 0.41117000000000 0.72185000000000 Se ( 4e ) _space_group_symop_id
0.01298000000000 0.58883000000000 0.27815000000000 Se ( 4e ) _space_group_symop_operation_xyz
0.01931000000000 0.21476000000000 0.37865000000000 Se ( 4e ) 1 x,y,z
0.01931000000000 0.28524000000000 0.87865000000000 Se ( 4e ) 2 −x , y , − z+1 / 2
−0 . 0 1 9 3 1 0 0 0 0 0 0 0 0 0 0.71476000000000 0.12135000000000 Se ( 4e ) 3 −x , − y , − z
−0 . 0 1 9 3 1 0 0 0 0 0 0 0 0 0 0.78524000000000 0.62135000000000 Se ( 4e ) 4 x , − y , z+1 / 2
−0 . 0 8 3 4 7 0 0 0 0 0 0 0 0 0 0.17055000000000 0.81447000000000 Se ( 4e ) 5 x+1 / 2 , y+1 / 2 , z
−0 . 0 8 3 4 7 0 0 0 0 0 0 0 0 0 0.32945000000000 0.31447000000000 Se ( 4e ) 6 −x+1 / 2 , y+1 / 2 , − z+1 / 2
0.08347000000000 0.67055000000000 0.68553000000000 Se ( 4e ) 7 −x+1 / 2 , − y+1 / 2 , − z

652
8 x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_ _atom_site_fract_x
_atom_site_label _atom_site_fract_y
_atom_site_type_symbol _atom_site_fract_z
_atom_site_symmetry_multiplicity _atom_site_occupancy
_atom_site_Wyckoff_label Cu1 Cu 4 c 0.25000 0.25000 0.00000 1.00000
_atom_site_fract_x O1 O 4 e 0.00000 0.41840 0.25000 1.00000
_atom_site_fract_y
_atom_site_fract_z Tenorite (CuO, B26): AB_mC8_15_c_e - POSCAR
_atom_site_occupancy
Pd1 Pd 4 e 0.00000 0.57270 0.25000 1.00000
AB_mC8_15_c_e & a , b / a , c / a , \ b e t a , y2 −−p a r a m s=4 . 6 8 3 7 , 0 . 7 3 0 7 4 7 0 5 8 9 4 9 ,
B1 B 8 f 0.10600 0.31100 0.07700 1.00000
,→ 1 . 0 9 5 0 3 1 7 0 5 7 , 1 2 0 . 3 4 , 0 . 4 1 8 4 & C2 / c C_{ 2h }^ 6 # 15 ( c e ) &
Pd2 Pd 8 f 0.09580 0.09520 0.42130 1.00000
,→ mC8 & B26 & CuO & T e n o r i t e & \ AAsbrink and Norrby , A c t a C r y s t .
Pd3 Pd 8 f 0.71270 0.07260 0.31380 1.00000
,→ B 26 , 8−15 ( 1970 )
1.0000000000000000
B2 Pd5 : A2B5_mC28_15_f_e2f - POSCAR 2 . 3 4 1 8 5 0 0 0 0 0 0 0 0 0 −1 . 7 1 1 3 0 0 0 0 0 0 0 0 0 0 0.00000000000000
2.34185000000000 1.71130000000000 0.00000000000000
A2B5_mC28_15_f_e2f & a , b / a , c / a , \ b e t a , y1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 −− −2 . 5 9 0 7 1 2 1 0 0 0 0 0 0 0 0.00000000000000 4.42637552000000
,→ p a r a m s=1 2 . 7 8 6 , 0 . 3 8 7 5 3 3 2 3 9 4 8 1 , 0 . 4 2 7 9 6 8 0 9 0 0 9 9 , 9 7 . 0 3 3 3 3 , 0 . 5 7 2 7 , Cu O
,→ 0 . 1 0 6 , 0 . 3 1 1 , 0 . 0 7 7 , 0 . 0 9 5 8 , 0 . 0 9 5 2 , 0 . 4 2 1 3 , 0 . 7 1 2 7 , 0 . 0 7 2 6 , 0 . 3 1 3 8 & 2 2
,→ C2 / c C_{ 2h }^ 6 # 15 ( e f ^ 3 ) & mC28 & & B2Pd5 & & S t e n b e r g , Direct
,→ A c t a Chem. S c a n d . 15 , 861−70 ( 1961 ) −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.00000000000000 Cu ( 4c )
1.0000000000000000 0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Cu ( 4c )
6 . 3 9 3 0 0 0 0 0 0 0 0 0 0 0 −2 . 4 7 7 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.41840000000000 0.58160000000000 0.75000000000000 O ( 4e )
6.39300000000000 2.47750000000000 0.00000000000000 0.58160000000000 0.41840000000000 0.25000000000000 O ( 4e )
−0 . 6 7 0 0 2 8 6 9 0 0 0 0 0 0 0.00000000000000 5.43082365000000
B Pd
Coesite (SiO2 ): A2B_mC48_15_ae3f_2f - CIF
4 10
Direct
0.20500000000000 0.58300000000000 0.92300000000000 B ( 8f ) # CIF f i l e
0.41700000000000 0.79500000000000 0.57700000000000 B ( 8f )
0.58300000000000 0.20500000000000 0.42300000000000 B ( 8f ) data_findsym−output
0.79500000000000 0.41700000000000 0.07700000000000 B ( 8f ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.42730000000000 0.57270000000000 0.25000000000000 Pd ( 4e )
0.57270000000000 0.42730000000000 0.75000000000000 Pd ( 4e ) _chemical_name_mineral ’ Coesite ’
0.00060000000000 0.19100000000000 0.42130000000000 Pd ( 8f ) _ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’
−0 . 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0.80900000000000 0.57870000000000 Pd ( 8f )
0.19100000000000 0.00060000000000 0.92130000000000 Pd ( 8f ) loop_
0 . 8 0 9 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0.07870000000000 Pd ( 8f ) _publ_author_name
0.21470000000000 0.35990000000000 0.18620000000000 Pd ( 8f ) ’ Louise Levien ’
0.35990000000000 0.21470000000000 0.68620000000000 Pd ( 8f ) ’ Charles T. Prewitt ’
0.64010000000000 0.78530000000000 0.31380000000000 Pd ( 8f ) _journal_name_full
0.78530000000000 0.64010000000000 0.81380000000000 Pd ( 8f ) ;
American M i n e r a l o g i s t
;
Tenorite (CuO, B26): AB_mC8_15_c_e - CIF _ j o u r n a l _ v o l u m e 66
_ j o u r n a l _ y e a r 1981
# CIF f i l e _ j o u r n a l _ p a g e _ f i r s t 324
_ j o u r n a l _ p a g e _ l a s t 333
data_findsym−output _publ_Section_title
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;
H i g h − p r e s s u r e c r y s t a l s t r u c t u r e and c o m p r e s s i b i l i t y o f c o e s i t e
_chemical_name_mineral ’ Tenorite ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’Cu O’
_ a f l o w _ p r o t o ’ A2B_mC48_15_ae3f_2f ’
loop_ _ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7
_publ_author_name ,→ , y7 , z7 ’
’ S . \ AAsbrink ’ _aflow_params_values ’ 7.1356 , 1.73344918437 , 1.00532541062 , 120.34 , 0.1163 ,
’ L . − J . Norrby ’ ,→ 0 . 2 6 6 , 0 . 1 2 3 4 , 0 . 9 4 0 1 , 0 . 3 1 1 4 , 0 . 1 0 3 8 , 0 . 3 2 8 2 , 0 . 0 1 7 2 , 0 . 2 1 1 7 , 0 . 4 7 8 2 ,
_journal_name_full ,→ 0 . 1 4 0 3 3 , 0 . 1 0 8 3 3 , 0 . 0 7 2 2 7 , 0 . 5 0 6 8 2 , 0 . 1 5 7 9 9 , 0 . 5 4 0 7 7 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
Acta C r y s t a l l o g r a p h i c a B _ a f l o w _ P e a r s o n ’mC48 ’
;
_ j o u r n a l _ v o l u m e 26 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2yc "
_ j o u r n a l _ y e a r 1970 _symmetry_space_group_name_H−M "C 1 2 / c 1 "
_journal_page_first 8 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 15
_ j o u r n a l _ p a g e _ l a s t 15
_publ_Section_title _cell_length_a 7.13560
; _cell_length_b 12.36920
A refinement of the c r y s t a l s t r u c t u r e of copper ( I I ) oxide with a _cell_length_c 7.17360
,→ d i s c u s s i o n o f some e x c e p t i o n a l e . s . d . ’ s _cell_angle_alpha 90.00000
; _cell_angle_beta 120.34000
_cell_angle_gamma 90.00000
_ a f l o w _ p r o t o ’ AB_mC8_15_c_e ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y2 ’ loop_
_aflow_params_values ’ 4.6837 , 0.730747058949 , 1.0950317057 , 120.34 , 0.4184 ’ _space_group_symop_id
_ a f l o w _ S t r u k t u r b e r i c h t ’ B26 ’ _space_group_symop_operation_xyz
_ a f l o w _ P e a r s o n ’mC8’ 1 x,y,z
2 −x , y , − z+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2yc " 3 −x , − y , − z
_symmetry_space_group_name_H−M "C 1 2 / c 1 " 4 x , − y , z+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 15 5 x+1 / 2 , y+1 / 2 , z
6 −x+1 / 2 , y+1 / 2 , − z+1 / 2
_cell_length_a 4.68370 7 −x+1 / 2 , − y+1 / 2 , − z
_cell_length_b 3.42260 8 x+1 / 2 , − y+1 / 2 , z+1 / 2
_cell_length_c 5.12880
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 120.34000 _atom_site_label
_cell_angle_gamma 90.00000 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_space_group_symop_id _atom_site_fract_x
_space_group_symop_operation_xyz _atom_site_fract_y
1 x,y,z _atom_site_fract_z
2 −x , y , − z+1 / 2 _atom_site_occupancy
3 −x , − y , − z O1 O 4 a 0.00000 0.00000 0.00000 1.00000
4 x , − y , z+1 / 2 O2 O 4 e 0.00000 0.11630 0.25000 1.00000
5 x+1 / 2 , y+1 / 2 , z O3 O 8 f 0.26600 0.12340 0.94010 1.00000
6 −x+1 / 2 , y+1 / 2 , − z+1 / 2 O4 O 8 f 0.31140 0.10380 0.32820 1.00000
7 −x+1 / 2 , − y+1 / 2 , − z O5 O 8 f 0.01720 0.21170 0.47820 1.00000
8 x+1 / 2 , − y+1 / 2 , z+1 / 2 Si1 Si 8 f 0.14033 0.10833 0.07227 1.00000
Si2 Si 8 f 0.50682 0.15799 0.54077 1.00000
loop_
_atom_site_label
Coesite (SiO2 ): A2B_mC48_15_ae3f_2f - POSCAR
_atom_site_type_symbol

653
 _atom_site_fract_x
A2B_mC48_15_ae3f_2f & a , b / a , c / a , \ b e t a , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , _atom_site_fract_y
,→ y6 , z6 , x7 , y7 , z7 −−p a r a m s=7 . 1 3 5 6 , 1 . 7 3 3 4 4 9 1 8 4 3 7 , 1 . 0 0 5 3 2 5 4 1 0 6 2 , _atom_site_fract_z
,→ 1 2 0 . 3 4 , 0 . 1 1 6 3 , 0 . 2 6 6 , 0 . 1 2 3 4 , 0 . 9 4 0 1 , 0 . 3 1 1 4 , 0 . 1 0 3 8 , 0 . 3 2 8 2 , 0 . 0 1 7 2 , _atom_site_occupancy
,→ 0 . 2 1 1 7 , 0 . 4 7 8 2 , 0 . 1 4 0 3 3 , 0 . 1 0 8 3 3 , 0 . 0 7 2 2 7 , 0 . 5 0 6 8 2 , 0 . 1 5 7 9 9 , 0 . 5 4 0 7 7 & Ca1 Ca 4 e 0.00000 0.30820 0.25000 1.00000
,→ C2 / c C_{ 2h }^ 6 # 15 ( a e f ^ 5 ) & mC48 & & SiO2 & C o e s i t e ( 1 Fe1 Fe 4 e 0.00000 −0.09420 0.25000 1.00000
,→ atm ) & L e v i e n and P r e w i t t , Am. M i n e r a l . 66 , 324−33 ( 1981 ) O1 O 8 f 0.38880 0.41230 0.86590 1.00000
1.0000000000000000 O2 O 8 f 0.13650 0.24110 0.67990 1.00000
3 . 5 6 7 8 0 0 0 0 0 0 0 0 0 0 −6 . 1 8 4 6 0 0 0 0 0 0 0 0 0 0 0.00000000000000 O3 O 8 f 0.14680 0.48020 0.01240 1.00000
3.56780000000000 6.18460000000000 0.00000000000000 Si1 Si 8 f 0.21170 0.40570 0.77640 1.00000
−3 . 6 2 3 6 0 2 4 7 0 0 0 0 0 0 0.00000000000000 6.19112608000000
O Si
16 8 Esseneite: ABC6D2_mC40_15_e_e_3f_f - POSCAR
Direct
0.00000000000000 0.00000000000000 0.00000000000000 O ( 4a ) ABC6D2_mC40_15_e_e_3f_f & a , b / a , c / a , \ b e t a , y1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 ,
0.00000000000000 0.00000000000000 0.50000000000000 O ( 4a ) ,→ z5 , x6 , y6 , z6 −−p a r a m s=9 . 7 9 , 0 . 9 0 1 1 2 3 5 9 5 5 0 6 , 0 . 5 4 8 5 1 8 8 9 6 8 3 4 , 1 0 5 . 8 1 ,
0.11630000000000 0.88370000000000 0.75000000000000 O ( 4e ) ,→ 0 . 3 0 8 2 , − 0 . 0 9 4 2 , 0 . 3 8 8 8 , 0 . 4 1 2 3 , 0 . 8 6 5 9 , 0 . 1 3 6 5 , 0 . 2 4 1 1 , 0 . 6 7 9 9 , 0 . 1 4 6 8
0.88370000000000 0.11630000000000 0.25000000000000 O ( 4e ) ,→ , 0 . 4 8 0 2 , 0 . 0 1 2 4 , 0 . 2 1 1 7 , 0 . 4 0 5 7 , 0 . 7 7 6 4 & C2 / c C_{ 2h }^ 6 # 15 ( e
0.14260000000000 0.38940000000000 0.94010000000000 O ( 8f ) ,→ ^ 2 f ^ 4 ) & mC40 & & CaFeO6Si2 & E s s e n e i t e & Cosca and P e a c o r , Am.
0.38940000000000 0.14260000000000 0.44010000000000 O ( 8f ) ,→ M i n e r a l . 72 , 148−156 ( 1987 )
0.61060000000000 0.85740000000000 0.55990000000000 O ( 8f ) 1.0000000000000000
0.85740000000000 0.61060000000000 0.05990000000000 O ( 8f ) 4 . 8 9 5 0 0 0 0 0 0 0 0 0 0 0 −4 . 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000
0.20760000000000 0.41520000000000 0.32820000000000 O ( 8f ) 4.89500000000000 4.41100000000000 0.00000000000000
0.41520000000000 0.20760000000000 0.82820000000000 O ( 8f ) −1 . 4 6 3 0 4 6 7 4 0 0 0 0 0 0 0.00000000000000 5.16685535000000
0.58480000000000 0.79240000000000 0.17180000000000 O ( 8f ) Ca Fe O Si
0.79240000000000 0.58480000000000 0.67180000000000 O ( 8f ) 2 2 12 4
0.19450000000000 0.77110000000000 0.52180000000000 O ( 8f ) Direct
0.22890000000000 0.80550000000000 0.97820000000000 O ( 8f ) 0.30820000000000 0.69180000000000 0.75000000000000 Ca ( 4e )
0.77110000000000 0.19450000000000 0.02180000000000 O ( 8f ) 0.69180000000000 0.30820000000000 0.25000000000000 Ca ( 4e )
0.80550000000000 0.22890000000000 0.47820000000000 O ( 8f ) −0 . 0 9 4 2 0 0 0 0 0 0 0 0 0 0 0.09420000000000 0.75000000000000 Fe ( 4e )
0.03200000000000 0.24866000000000 0.07227000000000 Si ( 8f ) 0.09420000000000 0.90580000000000 0.25000000000000 Fe ( 4e )
−0 . 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0.75134000000000 0.92773000000000 Si ( 8f ) 0.02350000000000 0.19890000000000 0.13410000000000 O ( 8f )
0.24866000000000 0.03200000000000 0.57227000000000 Si ( 8f ) −0 . 0 2 3 5 0 0 0 0 0 0 0 0 0 0 0.80110000000000 0.86590000000000 O ( 8f )
0 . 7 5 1 3 4 0 0 0 0 0 0 0 0 0 −0 . 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0.42773000000000 Si ( 8f ) 0.19890000000000 0.02350000000000 0.63410000000000 O ( 8f )
0.33519000000000 0 . 6 5 1 1 7 0 0 0 0 0 0 0 0 0 −0 . 0 4 0 7 7 0 0 0 0 0 0 0 0 0 Si ( 8f ) 0.80110000000000 0.97650000000000 0.36590000000000 O ( 8f )
0.34883000000000 0.66481000000000 0.54077000000000 Si ( 8f ) 0.10460000000000 0.62240000000000 0.32010000000000 O ( 8f )
0.65117000000000 0.33519000000000 0.45923000000000 Si ( 8f ) 0.37760000000000 0.89540000000000 0.17990000000000 O ( 8f )
0.66481000000000 0.34883000000000 0.04077000000000 Si ( 8f ) 0.62240000000000 0.10460000000000 0.82010000000000 O ( 8f )
0.89540000000000 0.37760000000000 0.67990000000000 O ( 8f )
0.33340000000000 0.37300000000000 0.98760000000000 O ( 8f )
Esseneite: ABC6D2_mC40_15_e_e_3f_f - CIF
0.37300000000000 0.33340000000000 0.48760000000000 O ( 8f )
0.62700000000000 0.66660000000000 0.51240000000000 O ( 8f )
# CIF f i l e
0.66660000000000 0.62700000000000 0.01240000000000 O ( 8f )
0.19400000000000 0.38260000000000 0.22360000000000 Si ( 8f )
data_findsym−output
0.38260000000000 0.19400000000000 0.72360000000000 Si ( 8f )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.61740000000000 0.80600000000000 0.27640000000000 Si ( 8f )
0.80600000000000 0.61740000000000 0.77640000000000 Si ( 8f )
_chemical_name_mineral ’ Esseneite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ca Fe O6 Si2 ’
AlPS4 : ABC4_oP12_16_ag_cd_2u - CIF
loop_
_publ_author_name # CIF f i l e
’ M i c h a e l A. Cosca ’
’ Donald R. P e a c o r ’ data_findsym−output
_journal_name_full _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
American M i n e r a l o g i s t _chemical_name_mineral ’ ’
; _ c h e m i c a l _ f o r m u l a _ s u m ’ Al P S4 ’
_ j o u r n a l _ v o l u m e 72
_ j o u r n a l _ y e a r 1987 loop_
_ j o u r n a l _ p a g e _ f i r s t 148 _publ_author_name
_ j o u r n a l _ p a g e _ l a s t 156 ’ A. Weiss ’
_publ_Section_title ’ H. Sch { \ " a } f e r ’
; _journal_name_full
C h e m i s t r y and s t r u c t u r e o f e s s e n e i t e ( CaFe$ ^{ 3+} $AlSiO$_6$ ) , a new ;
,→ p y r o x e n e p r o d u c e d by p y r o m e t a m o r p h i s m Naturwissenschaften
; ;
_ j o u r n a l _ v o l u m e 47
# Found i n AMS D a t a b a s e _ j o u r n a l _ y e a r 1960
_ j o u r n a l _ p a g e _ f i r s t 495
_ a f l o w _ p r o t o ’ ABC6D2_mC40_15_e_e_3f_f ’ _ j o u r n a l _ p a g e _ l a s t 495
_ a f l o w _ p a r a m s ’ a , b / a , c / a , \ b e t a , y1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 _publ_Section_title
,→ ’ ;
_aflow_params_values ’ 9.79 , 0.901123595506 , 0.548518896834 , 105.81 , 0.3082 ,− Zur K e n n t n i s von A l u m i n i u m t h i o p h o s p h a t AlPS$_4$
,→ 0 . 0 9 4 2 , 0 . 3 8 8 8 , 0 . 4 1 2 3 , 0 . 8 6 5 9 , 0 . 1 3 6 5 , 0 . 2 4 1 1 , 0 . 6 7 9 9 , 0 . 1 4 6 8 , 0 . 4 8 0 2 , ;
,→ 0 . 0 1 2 4 , 0 . 2 1 1 7 , 0 . 4 0 5 7 , 0 . 7 7 6 4 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ a f l o w _ p r o t o ’ ABC4_oP12_16_ag_cd_2u ’
_ a f l o w _ P e a r s o n ’mC40 ’ _ a f l o w _ p a r a m s ’ a , b / a , c / a , x5 , y5 , z5 , x6 , y6 , z6 ’
_aflow_params_values ’ 5.61 , 1.01069518717 , 1.61319073084 , 0.2 , 0.26 , 0.125 ,
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2yc " ,→ 0 . 7 4 , 0 . 8 , 0 . 6 3 ’
_symmetry_space_group_name_H−M "C 1 2 / c 1 " _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 15 _ a f l o w _ P e a r s o n ’ oP12 ’

_cell_length_a 9.79000 _symmetry_space_group_name_Hall "P 2 2"

_cell_length_b 8.82200 _symmetry_space_group_name_H−M " P 2 2 2 "
_cell_length_c 5.37000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 16
_cell_angle_alpha 90.00000
_cell_angle_beta 105.81000 _cell_length_a 5.61000
_cell_angle_gamma 90.00000 _cell_length_b 5.67000
_cell_length_c 9.05000
loop_ _cell_angle_alpha 90.00000
_space_group_symop_id _cell_angle_beta 90.00000
_space_group_symop_operation_xyz _cell_angle_gamma 90.00000
1 x,y,z
2 −x , y , − z+1 / 2 loop_
3 −x , − y , − z _space_group_symop_id
4 x , − y , z+1 / 2 _space_group_symop_operation_xyz
5 x+1 / 2 , y+1 / 2 , z 1 x,y,z
6 −x+1 / 2 , y+1 / 2 , − z+1 / 2 2 x ,− y ,− z
7 −x+1 / 2 , − y+1 / 2 , − z 3 −x , y , − z
8 x+1 / 2 , − y+1 / 2 , z+1 / 2 4 −x , − y , z

loop_ loop_
_atom_site_label _atom_site_label
_atom_site_type_symbol _atom_site_type_symbol
_atom_site_symmetry_multiplicity _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label _atom_site_Wyckoff_label

654
_atom_site_fract_x S3 S 4 c 0.12400 0.30900 0.38200 1.00000
_atom_site_fract_y
_atom_site_fract_z BaS3 : AB3_oP16_18_ab_3c - POSCAR
_atom_site_occupancy
Al1 Al 1 a 0.00000 0.00000 0.00000 1.00000
AB3_oP16_18_ab_3c & a , b / a , c / a , z1 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 −−p a r a m s=
P1 P 1 c 0.00000 0.50000 0.00000 1.00000
,→ 8 . 3 2 , 1 . 1 5 8 6 5 3 8 4 6 1 5 , 0 . 5 7 9 3 2 6 9 2 3 0 7 7 , 0 . 0 , 0 . 0 , 0 . 2 5 , 0 . 2 5 , 0 . 0 , 0 . 2 5 ,
P2 P 1 d 0.00000 0.00000 0.50000 1.00000
,→ 0 . 5 , 0 . 5 , 0 . 1 2 4 , 0 . 3 0 9 , 0 . 3 8 2 & P2_12_12 D_2^ 3 # 18 ( a b c ^ 3 ) & oP16
Al2 Al 1 g 0.00000 0.50000 0.50000 1.00000
,→ & & BaS3 & & W. S . M i l l e r and A . J . King , Z e i t s c h r i f t f \ " { u } r
S1 S 4 u 0.20000 0.26000 0.12500 1.00000
,→ K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s 94 , 439−446 ( 1936 )
S2 S 4 u 0.74000 0.80000 0.63000 1.00000
1.0000000000000000
8.32000000000000 0.00000000000000 0.00000000000000
AlPS4 : ABC4_oP12_16_ag_cd_2u - POSCAR 0.00000000000000 9.64000000000000 0.00000000000000
0.00000000000000 0.00000000000000 4.82000000000000
ABC4_oP12_16_ag_cd_2u & a , b / a , c / a , x5 , y5 , z5 , x6 , y6 , z6 −−p a r a m s=5 . 6 1 , Ba S
,→ 1 . 0 1 0 6 9 5 1 8 7 1 7 , 1 . 6 1 3 1 9 0 7 3 0 8 4 , 0 . 2 , 0 . 2 6 , 0 . 1 2 5 , 0 . 7 4 , 0 . 8 , 0 . 6 3 & P222 4 12
,→ D_2^ 1 # 16 ( a c d g u ^ 2 ) & oP12 & & AlPS4 & & A. Weiss and H. Direct
,→ Sch { " \ a } f e r , N a t u r w i s s e n s c h a f t e n 47 , 495 ( 1960 ) 0.00000000000000 0.00000000000000 0.00000000000000 Ba ( 2a )
1.0000000000000000 0.50000000000000 0.50000000000000 0.00000000000000 Ba ( 2a )
5.61000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.50000000000000 0.00000000000000 Ba ( 2b )
0.00000000000000 5.67000000000000 0.00000000000000 0.50000000000000 0.00000000000000 0.00000000000000 Ba ( 2b )
0.00000000000000 0.00000000000000 9.05000000000000 0.25000000000000 0.25000000000000 0.00000000000000 S ( 4c )
Al P S 0.25000000000000 0.75000000000000 0.00000000000000 S ( 4c )
2 2 8 0.75000000000000 0.25000000000000 0.00000000000000 S ( 4c )
Direct 0.75000000000000 0.75000000000000 0.00000000000000 S ( 4c )
0.00000000000000 0.00000000000000 0.00000000000000 Al ( 1a ) 0.25000000000000 0.00000000000000 0.50000000000000 S ( 4c )
0.00000000000000 0.50000000000000 0.50000000000000 Al ( 1g ) 0.25000000000000 0.50000000000000 0.50000000000000 S ( 4c )
0.00000000000000 0.50000000000000 0.00000000000000 P ( 1c ) 0.75000000000000 0.00000000000000 0.50000000000000 S ( 4c )
0.00000000000000 0.00000000000000 0.50000000000000 P ( 1d ) 0.75000000000000 0.50000000000000 0.50000000000000 S ( 4c )
0.20000000000000 0.26000000000000 0.12500000000000 S ( 4u ) 0.12400000000000 0.30900000000000 0.38200000000000 S ( 4c )
0.20000000000000 0.74000000000000 0.87500000000000 S ( 4u ) 0.37600000000000 0.80900000000000 0.61800000000000 S ( 4c )
0.80000000000000 0.26000000000000 0.87500000000000 S ( 4u ) 0.62400000000000 0.19100000000000 0.61800000000000 S ( 4c )
0.80000000000000 0.74000000000000 0.12500000000000 S ( 4u ) 0.87600000000000 0.69100000000000 0.38200000000000 S ( 4c )
0.26000000000000 0.20000000000000 0.63000000000000 S ( 4u )
0.26000000000000 0.80000000000000 0.37000000000000 S ( 4u )
Naumannite (Ag2 Se): A2B_oP12_19_2a_a - CIF
0.74000000000000 0.20000000000000 0.37000000000000 S ( 4u )
0.74000000000000 0.80000000000000 0.63000000000000 S ( 4u )
# CIF f i l e
BaS3 : AB3_oP16_18_ab_3c - CIF data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_chemical_name_mineral ’ ’
data_findsym−output _ c h e m i c a l _ f o r m u l a _ s u m ’ Ag2 Se ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_chemical_name_mineral ’ ’ _publ_author_name
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ba S3 ’ ’ G. A. Wiegers ’
_journal_name_full
loop_ ;
_publ_author_name American M i n e r a l o g i s t
’W. S . M i l l e r ’ ;
’ A. J . King ’ _ j o u r n a l _ v o l u m e 56
_journal_name_full _ j o u r n a l _ y e a r 1971
; _ j o u r n a l _ p a g e _ f i r s t 1882
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s _ j o u r n a l _ p a g e _ l a s t 1888
; _publ_Section_title
_ j o u r n a l _ v o l u m e 94 ;
_ j o u r n a l _ y e a r 1936 The C r y s t a l S t r u c t u r e o f t h e Low−Temperature Form o f S i l v e r S e l e n i d e
_ j o u r n a l _ p a g e _ f i r s t 439 ;
_ j o u r n a l _ p a g e _ l a s t 446
_publ_Section_title # Found i n P e a r s o n ’ s Handbook , Vol I . , p a g e 626
;
The S t r u c t u r e o f P o l y s u f l i d e s : 1 Barium T r i s u l f i d e _ a f l o w _ p r o t o ’ A2B_oP12_19_2a_a ’
; _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 ’
_aflow_params_values ’ 7.764 , 0.909582689335 , 0.558088614116 , 0.185 , 0.07 ,
# Found i n P e a r s o n ’ s Handbook I I , p . 1701 ,→ 0 . 4 6 5 , 0 . 0 5 5 , 0 . 7 6 5 , − 0 . 0 0 8 , 0 . 8 8 4 , − 0 . 0 1 1 , 0 . 3 9 1 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ p r o t o ’ AB3_oP16_18_ab_3c ’ _ a f l o w _ P e a r s o n ’ oP12 ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 ’
_aflow_params_values ’ 8.32 , 1.15865384615 , 0.579326923077 , 0.0 , 0.0 , 0.25 , _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 a c 2ab "
,→ 0 . 2 5 , 0 . 0 , 0 . 2 5 , 0 . 5 , 0 . 5 , 0 . 1 2 4 , 0 . 3 0 9 , 0 . 3 8 2 ’ _symmetry_space_group_name_H−M " P 21 21 21 "
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 19
_ a f l o w _ P e a r s o n ’ oP16 ’
_cell_length_a 7.76400
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 2ab " _cell_length_b 7.06200
_symmetry_space_group_name_H−M " P 21 21 2 " _cell_length_c 4.33300
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 18 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_length_a 8.32000 _cell_angle_gamma 90.00000
_cell_length_b 9.64000
_cell_length_c 4.82000 loop_
_cell_angle_alpha 90.00000 _space_group_symop_id
_cell_angle_beta 90.00000 _space_group_symop_operation_xyz
_cell_angle_gamma 90.00000 1 x,y,z
2 x+1 / 2 , − y+1 / 2 , − z
loop_ 3 −x , y+1 / 2 , − z+1 / 2
_space_group_symop_id 4 −x+1 / 2 , − y , z+1 / 2
_space_group_symop_operation_xyz
1 x,y,z loop_
2 x+1 / 2 , − y+1 / 2 , − z _atom_site_label
3 −x+1 / 2 , y+1 / 2 , − z _atom_site_type_symbol
4 −x , − y , z _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_ _atom_site_fract_x
_atom_site_label _atom_site_fract_y
_atom_site_type_symbol _atom_site_fract_z
_atom_site_symmetry_multiplicity _atom_site_occupancy
_atom_site_Wyckoff_label Ag1 Ag 4 a 0.18500 0.07000 0.46500 1.00000
_atom_site_fract_x Ag2 Ag 4 a 0.05500 0.76500 −0.00800 1.00000
_atom_site_fract_y Se1 Se 4 a 0.88400 −0.01100 0.39100 1.00000
_atom_site_fract_z
_atom_site_occupancy
Naumannite (Ag2 Se): A2B_oP12_19_2a_a - POSCAR
Ba1 Ba 2 a 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 2 b 0.00000 0.50000 0.00000 1.00000
S1 S 4 c 0.25000 0.25000 0.00000 1.00000
S2 S 4 c 0.25000 0.50000 0.50000 1.00000

655
A2B_oP12_19_2a_a & a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 −−p a r a m s=7 . 7 6 4 , 4.37000000000000 2.52000000000000 0.00000000000000
,→ 0 . 9 0 9 5 8 2 6 8 9 3 3 5 , 0 . 5 5 8 0 8 8 6 1 4 1 1 6 , 0 . 1 8 5 , 0 . 0 7 , 0 . 4 6 5 , 0 . 0 5 5 , 0 . 7 6 5 , − 0.00000000000000 0.00000000000000 8.24000000000000
,→ 0 . 0 0 8 , 0 . 8 8 4 , − 0 . 0 1 1 , 0 . 3 9 1 & P212121 D_2^ 4 # 19 ( a ^ 3 ) & oP12 & O Si
,→ & Ag_2Se & N a u m a n n i t e ( below 406K ) & G A Wiegers , Am. M i n e r a l . 8 4
,→ 56 , 1882−1888 ( 1971 ) Direct
1.0000000000000000 0.33360000000000 0.33360000000000 0.00000000000000 O ( 4a )
7.76400000000000 0.00000000000000 0.00000000000000 0.66640000000000 0.66640000000000 0.50000000000000 O ( 4a )
0.00000000000000 7.06200000000000 0.00000000000000 0.44030000000000 0.55970000000000 0.75000000000000 O ( 4b )
0.00000000000000 0.00000000000000 4.33300000000000 0.55970000000000 0.44030000000000 0.25000000000000 O ( 4b )
Ag Se 0.04820000000000 0.44240000000000 0.27130000000000 O ( 8c )
8 4 −0 . 0 4 8 2 0 0 0 0 0 0 0 0 0 0 0.55760000000000 0.77130000000000 O ( 8c )
Direct 0.44240000000000 0.04820000000000 0.72870000000000 O ( 8c )
0.18500000000000 0.07000000000000 0.46500000000000 Ag ( 4a ) 0.55760000000000 −0 . 0 4 8 2 0 0 0 0 0 0 0 0 0 0 0.22870000000000 O ( 8c )
0 . 3 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 5 0 0 0 0 0 0 0 0 0 0 0 Ag ( 4a ) 0.29565000000000 0.36743000000000 0.81143000000000 Si ( 8c )
0.68500000000000 0.43000000000000 0.53500000000000 Ag ( 4a ) 0.36743000000000 0.29565000000000 0.18857000000000 Si ( 8c )
0.81500000000000 0.57000000000000 0.03500000000000 Ag ( 4a ) 0.63257000000000 0.70435000000000 0.68857000000000 Si ( 8c )
−0 . 0 5 5 0 0 0 0 0 0 0 0 0 0 0 0.26500000000000 0.50800000000000 Ag ( 4a ) 0.70435000000000 0.63257000000000 0.31143000000000 Si ( 8c )
0.05500000000000 0 . 7 6 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 8 0 0 0 0 0 0 0 0 0 0 0 Ag ( 4a )
0.44500000000000 0.23500000000000 0.49200000000000 Ag ( 4a ) High-Pressure CdTe: AB_oP2_25_b_a - CIF
0.55500000000000 0.73500000000000 0.00800000000000 Ag ( 4a )
0.11600000000000 0.48900000000000 0.10900000000000 Se ( 4a )
# CIF f i l e
0.38400000000000 0.51100000000000 0.60900000000000 Se ( 4a )
0.61600000000000 0.01100000000000 0.89100000000000 Se ( 4a )
data_findsym−output
0 . 8 8 4 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0.39100000000000 Se ( 4a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

Orthorhombic Tridymite (SiO2 ): A2B_oC24_20_abc_c - CIF _ c h e m i c a l _ n a m e _ m i n e r a l ’ High P r e s s u r e Cadmuum T e l l u r i d e ’

_ c h e m i c a l _ f o r m u l a _ s u m ’Cd Te ’
# CIF f i l e
loop_
data_findsym−output _publ_author_name
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’ J i n g Zhu Hu ’
_journal_name_full
_ c h e m i c a l _ n a m e _ m i n e r a l ’ High ( O r t h o r h o m b i c ) T r i d y m i t e ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’ S o l i d S t a t e Communications
;
loop_ _ j o u r n a l _ v o l u m e 63
_publ_author_name _ j o u r n a l _ y e a r 1987
’W. A. D o l l a s e ’ _ j o u r n a l _ p a g e _ f i r s t 471
_journal_name_full _ j o u r n a l _ p a g e _ l a s t 474
; _publ_Section_title
Acta C r y s t a l l o g r a p h i c a ;
; A New High P r e s s u r e P h a s e o f CdTe
_ j o u r n a l _ v o l u m e 23 ;
_ j o u r n a l _ y e a r 1967
_ j o u r n a l _ p a g e _ f i r s t 617 # Found i n P e a r s o n ’ s Handbook , I I , p . 2816
_ j o u r n a l _ p a g e _ l a s t 623
_publ_Section_title _ a f l o w _ p r o t o ’ AB_oP2_25_b_a ’
; _ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 ’
The c r y s t a l s t r u c t u r e a t 220$ ^ \ c i r c $ C o f o r t h o r h o m b i c h i g h t r i d y m i t e _aflow_params_values ’ 2.8102 , 1.87104120703 , 1.0769696107 , 0.0 , 0.25 ’
,→ from t h e S t e i n b a c h m e t e o r i t e _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
; _ a f l o w _ P e a r s o n ’ oP2 ’

_ a f l o w _ p r o t o ’ A2B_oC24_20_abc_c ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 −2 "

_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 ’ _symmetry_space_group_name_H−M " P m m 2 "
_aflow_params_values ’ 8.74 , 0.576659038902 , 0.942791762014 , 0.3336 , 0.4403 , _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 25
,→ 0 . 2 4 5 3 , 0 . 1 9 7 1 , 0 . 2 7 1 3 , 0 . 3 3 1 5 4 , 0 . 0 3 5 8 9 , 0 . 8 1 1 4 3 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_length_a 2.81020
_ a f l o w _ P e a r s o n ’ oC24 ’ _cell_length_b 5.25800
_cell_length_c 3.02650
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "C 2c 2 " _cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M "C 2 2 21 " _cell_angle_beta 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 20 _cell_angle_gamma 90.00000

_cell_length_a 8.74000 loop_

_cell_length_b 5.04000 _space_group_symop_id
_cell_length_c 8.24000 _space_group_symop_operation_xyz
_cell_angle_alpha 90.00000 1 x,y,z
_cell_angle_beta 90.00000 2 −x , − y , z
_cell_angle_gamma 90.00000 3 −x , y , z
4 x ,− y , z
loop_
_space_group_symop_id loop_
_space_group_symop_operation_xyz _atom_site_label
1 x,y,z _atom_site_type_symbol
2 x ,− y ,− z _atom_site_symmetry_multiplicity
3 −x , y , − z+1 / 2 _atom_site_Wyckoff_label
4 −x , − y , z+1 / 2 _atom_site_fract_x
5 x+1 / 2 , y+1 / 2 , z _atom_site_fract_y
6 x+1 / 2 , − y+1 / 2 , − z _atom_site_fract_z
7 −x+1 / 2 , y+1 / 2 , − z+1 / 2 _atom_site_occupancy
8 −x+1 / 2 , − y+1 / 2 , z+1 / 2 Te1 Te 1 a 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 1 b 0.00000 0.50000 0.25000 1.00000
loop_
_atom_site_label
High-Pressure CdTe: AB_oP2_25_b_a - POSCAR
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label AB_oP2_25_b_a & a , b / a , c / a , z1 , z2 −−p a r a m s=2 . 8 1 0 2 , 1 . 8 7 1 0 4 1 2 0 7 0 3 ,
_atom_site_fract_x ,→ 1 . 0 7 6 9 6 9 6 1 0 7 , 0 . 0 , 0 . 2 5 & Pmm2 C_{ 2v }^ 1 # 25 ( ab ) & oP2 & &
_atom_site_fract_y ,→ CdTe & P>12GPa & J i n g Zhu Hu , S o l i d S t a t e Comm. 63 , 471−474 (
_atom_site_fract_z ,→ 1987 )
_atom_site_occupancy 1.0000000000000000
O1 O 4 a 0.33360 0.00000 0.00000 1.00000 2.81020000000000 0.00000000000000 0.00000000000000
O2 O 4 b 0.00000 0.44030 0.25000 1.00000 0.00000000000000 5.25800000000000 0.00000000000000
O3 O 8 c 0.24530 0.19710 0.27130 1.00000 0.00000000000000 0.00000000000000 3.02650000000000
Si1 Si 8 c 0.33154 0.03589 0.81143 1.00000 Cd Te
1 1
Direct
Orthorhombic Tridymite (SiO2 ): A2B_oC24_20_abc_c - POSCAR 0.00000000000000 0.50000000000000 0.25000000000000 Cd ( 1b )
0.00000000000000 0.00000000000000 0.00000000000000 Te ( 1a )
A2B_oC24_20_abc_c & a , b / a , c / a , x1 , y2 , x3 , y3 , z3 , x4 , y4 , z4 −−p a r a m s=8 . 7 4 ,
,→ 0 . 5 7 6 6 5 9 0 3 8 9 0 2 , 0 . 9 4 2 7 9 1 7 6 2 0 1 4 , 0 . 3 3 3 6 , 0 . 4 4 0 3 , 0 . 2 4 5 3 , 0 . 1 9 7 1 ,
Krennerite (AuTe2 , C46): AB2_oP24_28_acd_2c3d - CIF
,→ 0 . 2 7 1 3 , 0 . 3 3 1 5 4 , 0 . 0 3 5 8 9 , 0 . 8 1 1 4 3 & C222_1 D_2^ 5 # 20 ( a b c ^ 2 )
,→ & oC24 & & SiO2 & o r t h o − t r i d y m a t e & D o l l a s e , A c t a C r y s t . 23 ,
,→ 617−623 ( 1967 ) # CIF f i l e
1.0000000000000000
4 . 3 7 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 data_findsym−output

656
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 0.61900000000000 0.03600000000000 0.50000000000000 Te ( 4d )
0.88100000000000 0.03600000000000 0.50000000000000 Te ( 4d )
_chemical_name_mineral ’ Krennerite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Au Te2 ’ Enargite (AsCu3 S4 , H25 ): AB3C4_oP16_31_a_ab_2ab - CIF
loop_
# CIF f i l e
_publ_author_name
’ George T u n e l l ’
data_findsym−output
’ K. J . Murata ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_journal_name_full
;
_chemical_name_mineral ’ Enargite ’
The American M i n e r a l o g i s t
_ c h e m i c a l _ f o r m u l a _ s u m ’ As Cu3 S4 ’
;
_ j o u r n a l _ v o l u m e 35
loop_
_ j o u r n a l _ y e a r 1950
_publ_author_name
_ j o u r n a l _ p a g e _ f i r s t 959
’ G. A d i w i d j a j a ’
_ j o u r n a l _ p a g e _ l a s t 984
’ J . L { \ " o } hn ’
_publ_Section_title
_journal_name_full
;
;
The Atomic A r r a n g e m e n t and C h e m i c a l C o m p o s i t i o n o f K r e n n e r i t e
Acta C r y s t a l l o g r a p h i c a B
;
;
_ j o u r n a l _ v o l u m e 26
_ a f l o w _ p r o t o ’ AB2_oP24_28_acd_2c3d ’
_ j o u r n a l _ y e a r 1970
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , y2 , z2 , y3 , z3 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7
_ j o u r n a l _ p a g e _ f i r s t 1878
,→ , x8 , y8 , z8 ’
_ j o u r n a l _ p a g e _ l a s t 1879
_aflow_params_values ’ 16.54 , 0.533252720677 , 0.269649334946 , 0.0 , 0.319 ,
_publ_Section_title
,→ 0 . 0 1 4 , 0 . 0 1 8 , 0 . 0 4 2 , 0 . 6 1 7 , 0 . 0 4 2 , 0 . 6 2 4 , 0 . 3 3 4 , 0 . 5 , 0 . 5 0 3 , 0 . 3 0 1 , 0 . 0 4 2
;
,→ , 0 . 6 3 2 , 0 . 6 3 6 , 0 . 5 , 0 . 6 1 9 , 0 . 0 3 6 , 0 . 5 ’
S t r u k t u r v e r f e i n e r u n g von E n a r g i t , Cu$_3$AsS$_4$
_ a f l o w _ S t r u k t u r b e r i c h t ’ C46 ’
;
_ a f l o w _ P e a r s o n ’ oP24 ’
_ a f l o w _ p r o t o ’ AB3C4_oP16_31_a_ab_2ab ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 −2a "
_ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , z1 , y2 , z2 , y3 , z3 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 ’
_symmetry_space_group_name_H−M " P m a 2 "
_aflow_params_values ’ 7.43 , 0.869448183042 , 0.831763122476 , 0.8268 , 0.0 ,
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 28
,→ 0 . 1 5 1 4 , 0 . 4 9 8 3 , 0 . 8 2 2 6 , 0 . 6 4 5 4 , 0 . 1 4 3 6 , 0 . 1 1 6 6 , 0 . 2 4 6 6 , 0 . 3 2 5 5 , − 0 . 0 1 3 4
,→ , 0 . 2 5 9 8 , 0 . 3 3 6 4 , 0 . 6 1 8 4 ’
_cell_length_a 16.54000
_ a f l o w _ S t r u k t u r b e r i c h t ’ H2_5 ’
_cell_length_b 8.82000
_ a f l o w _ P e a r s o n ’ oP16 ’
_cell_length_c 4.46000
_cell_angle_alpha 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 a c −2 "
_cell_angle_beta 90.00000
_symmetry_space_group_name_H−M " P m n 21 "
_cell_angle_gamma 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 31
loop_
_cell_length_a 7.43000
_space_group_symop_id
_cell_length_b 6.46000
_space_group_symop_operation_xyz
_cell_length_c 6.18000
1 x,y,z
_cell_angle_alpha 90.00000
2 −x , − y , z
_cell_angle_beta 90.00000
3 −x+1 / 2 , y , z
_cell_angle_gamma 90.00000
4 x+1 / 2 , − y , z
loop_
loop_
_space_group_symop_id
_atom_site_label
_space_group_symop_operation_xyz
_atom_site_type_symbol
1 x,y,z
_atom_site_symmetry_multiplicity
2 −x+1 / 2 , − y , z+1 / 2
_atom_site_Wyckoff_label
3 −x , y , z
_atom_site_fract_x
4 x+1 / 2 , − y , z+1 / 2
_atom_site_fract_y
_atom_site_fract_z
loop_
_atom_site_occupancy
_atom_site_label
Au1 Au 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_type_symbol
Au2 Au 2 c 0.25000 0.31900 0.01400 1.00000
_atom_site_symmetry_multiplicity
Te1 Te 2 c 0.25000 0.01800 0.04200 1.00000
_atom_site_Wyckoff_label
Te2 Te 2 c 0.25000 0.61700 0.04200 1.00000
_atom_site_fract_x
Au3 Au 4 d 0.62400 0.33400 0.50000 1.00000
_atom_site_fract_y
Te3 Te 4 d 0.50300 0.301000 0.04200 1.00000
_atom_site_fract_z
Te4 Te 4 d 0.63200 0.63600 0.50000 1.00000
_atom_site_occupancy
Te5 Te 4 d 0.61900 0.03600 0.50000 1.00000
As1 As 2 a 0.00000 0.82680 0.00000 1.00000
Cu1 Cu 2 a 0.00000 0.15140 0.49830 1.00000
Krennerite (AuTe2 , C46): AB2_oP24_28_acd_2c3d - POSCAR S1 S 2 a 0.00000 0.82260 0.64540 1.00000
S2 S 2 a 0.00000 0.14360 0.11660 1.00000
AB2_oP24_28_acd_2c3d & a , b / a , c / a , z1 , y2 , z2 , y3 , z3 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , Cu2 Cu 4 b 0.24660 0.32550 −0.01340 1.00000
,→ x7 , y7 , z7 , x8 , y8 , z8 −−p a r a m s=1 6 . 5 4 , 0 . 5 3 3 2 5 2 7 2 0 6 7 7 , 0 . 2 6 9 6 4 9 3 3 4 9 4 6 , S3 S 4 b 0.25980 0.33640 0.61840 1.00000
,→ 0 . 0 , 0 . 3 1 9 , 0 . 0 1 4 , 0 . 0 1 8 , 0 . 0 4 2 , 0 . 6 1 7 , 0 . 0 4 2 , 0 . 6 2 4 , 0 . 3 3 4 , 0 . 5 , 0 . 5 0 3 ,
,→ 0 . 3 0 1 , 0 . 0 4 2 , 0 . 6 3 2 , 0 . 6 3 6 , 0 . 5 , 0 . 6 1 9 , 0 . 0 3 6 , 0 . 5 & Pma2 C_{ 2v Enargite (AsCu3 S4 , H25 ): AB3C4_oP16_31_a_ab_2ab - POSCAR
,→ }^ 4 # 28 ( a c ^ 3d ^ 4 ) & oP24 & C46 & AuTe2 & K r e n n e r i t e & G. T u n e l l
,→ and K. J . Murata , Am. M i n e r a l . 35 , 959−984 ( 1950 )
AB3C4_oP16_31_a_ab_2ab & a , b / a , c / a , y1 , z1 , y2 , z2 , y3 , z3 , y4 , z4 , x5 , y5 , z5 , x6 ,
1.0000000000000000
,→ y6 , z6 −−p a r a m s=7 . 4 3 , 0 . 8 6 9 4 4 8 1 8 3 0 4 2 , 0 . 8 3 1 7 6 3 1 2 2 4 7 6 , 0 . 8 2 6 8 , 0 . 0 ,
16.54000000000000 0.00000000000000 0.00000000000000
,→ 0 . 1 5 1 4 , 0 . 4 9 8 3 , 0 . 8 2 2 6 , 0 . 6 4 5 4 , 0 . 1 4 3 6 , 0 . 1 1 6 6 , 0 . 2 4 6 6 , 0 . 3 2 5 5 , − 0 . 0 1 3 4
0.00000000000000 8.82000000000000 0.00000000000000
,→ , 0 . 2 5 9 8 , 0 . 3 3 6 4 , 0 . 6 1 8 4 & Pmn2_1 C_{ 2v }^ 7 # 31 ( a ^ 4b ^ 2 ) & oP16
0.00000000000000 0.00000000000000 4.46000000000000
,→ & H2_5 & AsCu3S4 & E n a r g i t e & G. A d i w i d j a j a and J . L" { o } hn ,
Au Te
,→ A c t a C r y s t . B 26 , 1878−1879 ( 1970 )
8 16
1.0000000000000000
Direct
7.43000000000000 0.00000000000000 0.00000000000000
0.00000000000000 0.00000000000000 0.00000000000000 Au ( 2a )
0.00000000000000 6.46000000000000 0.00000000000000
0.50000000000000 0.00000000000000 0.00000000000000 Au ( 2a )
0.00000000000000 0.00000000000000 6.18000000000000
0.25000000000000 0.31900000000000 0.01400000000000 Au ( 2c )
As Cu S
0.75000000000000 0.68100000000000 0.01400000000000 Au ( 2c )
2 6 8
0.12400000000000 0.66600000000000 0.50000000000000 Au ( 4d )
Direct
0.37600000000000 0.66600000000000 0.50000000000000 Au ( 4d )
0.00000000000000 0.82680000000000 0.00000000000000 As ( 2a )
0.62400000000000 0.33400000000000 0.50000000000000 Au ( 4d )
0.50000000000000 0.17320000000000 0.50000000000000 As ( 2a )
0.87600000000000 0.33400000000000 0.50000000000000 Au ( 4d )
0.00000000000000 0.15140000000000 0.49830000000000 Cu ( 2a )
0.25000000000000 0.01800000000000 0.04200000000000 Te ( 2c )
0.50000000000000 0.84860000000000 0.99830000000000 Cu ( 2a )
0.75000000000000 0.98200000000000 0.04200000000000 Te ( 2c )
0.24660000000000 0.32550000000000 0.98660000000000 Cu ( 4b )
0.25000000000000 0.61700000000000 0.04200000000000 Te ( 2c )
0.25340000000000 0.67450000000000 0.48660000000000 Cu ( 4b )
0.75000000000000 0.38300000000000 0.04200000000000 Te ( 2c )
0.74660000000000 0.67450000000000 0.48660000000000 Cu ( 4b )
0.00300000000000 0.69900000000000 0.04200000000000 Te ( 4d )
0.75340000000000 0.32550000000000 0.98660000000000 Cu ( 4b )
0.49700000000000 0.69900000000000 0.04200000000000 Te ( 4d )
0.00000000000000 0.82260000000000 0.64540000000000 S ( 2a )
0.50300000000000 0.30100000000000 0.04200000000000 Te ( 4d )
0.50000000000000 0.17740000000000 0.14540000000000 S ( 2a )
0.99700000000000 0.30100000000000 0.04200000000000 Te ( 4d )
0.00000000000000 0.14360000000000 0.11660000000000 S ( 2a )
0.13200000000000 0.36400000000000 0.50000000000000 Te ( 4d )
0.50000000000000 0.85640000000000 0.61660000000000 S ( 2a )
0.36800000000000 0.36400000000000 0.50000000000000 Te ( 4d )
0.24020000000000 0.66360000000000 0.11840000000000 S ( 4b )
0.63200000000000 0.63600000000000 0.50000000000000 Te ( 4d )
0.25980000000000 0.33640000000000 0.61840000000000 S ( 4b )
0.86800000000000 0.63600000000000 0.50000000000000 Te ( 4d )
0.74020000000000 0.33640000000000 0.61840000000000 S ( 4b )
0.11900000000000 0.96400000000000 0.50000000000000 Te ( 4d )
0.75980000000000 0.66360000000000 0.11840000000000 S ( 4b )
0.38100000000000 0.96400000000000 0.50000000000000 Te ( 4d )

657
Modderite (CoAs): AB_oP8_33_a_a - CIF Acta C r y s t a l l o g r a p h i c a B
;
# CIF f i l e _ j o u r n a l _ v o l u m e 30
_ j o u r n a l _ y e a r 1974
data_findsym−output _ j o u r n a l _ p a g e _ f i r s t 2378
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ p a g e _ l a s t 2381
_publ_Section_title
_chemical_name_mineral ’ Modderite ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’Co As ’ S t r u c t u r e c r i s t a l l i n e de K$_3$AsS$_4$
;
loop_
_publ_author_name # Found i n P e a r s o n ’ s Handbook , V o l . I , p . 1164
’ P . S . Lyman ’
’ C. T . P r e w i t t ’ _ a f l o w _ p r o t o ’ AB3C4_oP32_33_a_3a_4a ’
_journal_name_full _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6
; ,→ , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 ’
Acta C r y s t a l l o g r a p h i c a B _aflow_params_values ’ 9.11 , 1.01866081229 , 1.1613611416 , 0.2187 , 0.4807 ,
; ,→ 0 . 2 0 3 1 , 0 . 4 4 1 8 , 0 . 2 0 5 2 , 0 . 0 0 1 5 , 0 . 4 4 8 8 , 0 . 1 9 6 7 , 0 . 4 1 4 6 , 0 . 1 4 2 2 , 0 . 9 1 7 6 ,
_ j o u r n a l _ v o l u m e 40 ,→ 0 . 2 2 4 6 , 0 . 1 9 1 , 0 . 2 5 0 6 , 0 . 2 2 2 8 , 0 . 3 4 2 4 , 0 . 5 3 6 1 , 0 . 0 4 1 5 , 0 . 0 0 6 9 , 0 . 5 8 7 6 ,
_ j o u r n a l _ y e a r 1984 ,→ 0 . 2 2 1 2 , 0 . 3 3 5 5 , 0 . 5 4 6 , 0 . 3 7 6 1 ’
_ j o u r n a l _ p a g e _ f i r s t 14 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ j o u r n a l _ p a g e _ l a s t 20 _ a f l o w _ P e a r s o n ’ oP32 ’
_publ_Section_title
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2c −2n "
Room− and h i g h − p r e s s u r e c r y s t a l c h e m i s t r y o f CoAs and FeAs _symmetry_space_group_name_H−M " P n a 21 "
; _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 33

_ a f l o w _ p r o t o ’ AB_oP8_33_a_a ’ _cell_length_a 9.11000

_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 ’ _cell_length_b 9.28000
_aflow_params_values ’ 5.2857 , 1.11007056776 , 0.659950432298 , 0.1996 , 0.5867 , _cell_length_c 10.58000
,→ 0 . 2 5 0 6 , 0 . 0 0 2 , 0 . 2 0 0 3 , 0 . 2 5 ’ _cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ oP8 ’ _cell_angle_gamma 90.00000

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2c −2n " loop_

_symmetry_space_group_name_H−M " P n a 21 " _space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 33 _space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 5.28570 2 −x , − y , z+1 / 2
_cell_length_b 5.86750 3 −x+1 / 2 , y+1 / 2 , z+1 / 2
_cell_length_c 3.48830 4 x+1 / 2 , − y+1 / 2 , z
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 loop_
_cell_angle_gamma 90.00000 _atom_site_label
_atom_site_type_symbol
loop_ _atom_site_symmetry_multiplicity
_space_group_symop_id _atom_site_Wyckoff_label
_space_group_symop_operation_xyz _atom_site_fract_x
1 x,y,z _atom_site_fract_y
2 −x , − y , z+1 / 2 _atom_site_fract_z
3 −x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_occupancy
4 x+1 / 2 , − y+1 / 2 , z As1 As 4 a 0.21870 0.48070 0.20310 1.00000
K1 K 4 a 0.44180 0.20520 0.00150 1.00000
loop_ K2 K 4 a 0.44880 0.19670 0.41460 1.00000
_atom_site_label K3 K 4 a 0.14220 0.91760 0.22460 1.00000
_atom_site_type_symbol S1 S 4 a 0.19100 0.25060 0.22280 1.00000
_atom_site_symmetry_multiplicity S2 S 4 a 0.34240 0.53610 0.04150 1.00000
_atom_site_Wyckoff_label S3 S 4 a 0.00690 0.58760 0.22120 1.00000
_atom_site_fract_x S4 S 4 a 0.33550 0.54600 0.37610 1.00000
_atom_site_fract_y
_atom_site_fract_z AsK3 S4 : AB3C4_oP32_33_a_3a_4a - POSCAR
_atom_site_occupancy
As1 As 4 a 0.19960 0.58670 0.25060 1.00000
AB3C4_oP32_33_a_3a_4a & a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5
Co1 Co 4 a 0.00200 0.20030 0.25000 1.00000
,→ , y5 , z5 , x6 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 −−p a r a m s=9 . 1 1 , 1 . 0 1 8 6 6 0 8 1 2 2 9 ,
,→ 1 . 1 6 1 3 6 1 1 4 1 6 , 0 . 2 1 8 7 , 0 . 4 8 0 7 , 0 . 2 0 3 1 , 0 . 4 4 1 8 , 0 . 2 0 5 2 , 0 . 0 0 1 5 , 0 . 4 4 8 8 ,
Modderite (CoAs): AB_oP8_33_a_a - POSCAR ,→ 0 . 1 9 6 7 , 0 . 4 1 4 6 , 0 . 1 4 2 2 , 0 . 9 1 7 6 , 0 . 2 2 4 6 , 0 . 1 9 1 , 0 . 2 5 0 6 , 0 . 2 2 2 8 , 0 . 3 4 2 4 ,
,→ 0 . 5 3 6 1 , 0 . 0 4 1 5 , 0 . 0 0 6 9 , 0 . 5 8 7 6 , 0 . 2 2 1 2 , 0 . 3 3 5 5 , 0 . 5 4 6 , 0 . 3 7 6 1 & Pna2_1
AB_oP8_33_a_a & a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 −−p a r a m s=5 . 2 8 5 7 , ,→ C_{ 2v }^ 9 # 33 ( a ^ 8 ) & oP32 & & AsK3S4 & & M. P a l a z z i , S .
,→ 1 . 1 1 0 0 7 0 5 6 7 7 6 , 0 . 6 5 9 9 5 0 4 3 2 2 9 8 , 0 . 1 9 9 6 , 0 . 5 8 6 7 , 0 . 2 5 0 6 , 0 . 0 0 2 , 0 . 2 0 0 3 , ,→ J a u l m e s and P . L a r u e l l e , A c t a C r y s t . B 30 , 2378−2381 ( 1974 )
,→ 0 . 2 5 & Pna2_1 C_{ 2v }^ 9 # 33 ( a ^ 2 ) & oP8 & & CoAs & M o d d e r i t e 1.0000000000000000
,→ & P . S . Lyman and C. T . P r e w i t t , A c t a C r y s t . B 40 , 14−20 ( 1984 9.11000000000000 0.00000000000000 0.00000000000000
,→ ) 0.00000000000000 9.28000000000000 0.00000000000000
1.0000000000000000 0.00000000000000 0.00000000000000 10.58000000000000
5.28570000000000 0.00000000000000 0.00000000000000 As K S
0.00000000000000 5.86750000000000 0.00000000000000 4 12 16
0.00000000000000 0.00000000000000 3.48830000000000 Direct
As Co 0.21870000000000 0.48070000000000 0.20310000000000 As ( 4a )
4 4 0 . 2 8 1 3 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 9 3 0 0 0 0 0 0 0 0 0 0 0.70310000000000 As ( 4a )
Direct 0.71870000000000 0.01930000000000 0.20310000000000 As ( 4a )
0.19960000000000 0.58670000000000 0.25060000000000 As ( 4a ) 0.78130000000000 0.51930000000000 0.70310000000000 As ( 4a )
0.30040000000000 0.08670000000000 0.75060000000000 As ( 4a ) 0.05820000000000 0.70520000000000 0.50150000000000 K ( 4a )
0 . 6 9 9 6 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 6 7 0 0 0 0 0 0 0 0 0 0 0.25060000000000 As ( 4a ) 0.44180000000000 0.20520000000000 0.00150000000000 K ( 4a )
0.80040000000000 0.41330000000000 0.75060000000000 As ( 4a ) −0 . 4 4 1 8 0 0 0 0 0 0 0 0 0 0 0.79480000000000 0.50150000000000 K ( 4a )
0.00200000000000 0.20030000000000 0.25000000000000 Co ( 4a ) 0.94180000000000 0.29480000000000 0.00150000000000 K ( 4a )
−0 . 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0.79970000000000 0.75000000000000 Co ( 4a ) 0.05120000000000 0.69670000000000 0.91460000000000 K ( 4a )
0.49800000000000 0.70030000000000 0.75000000000000 Co ( 4a ) 0.44880000000000 0.19670000000000 0.41460000000000 K ( 4a )
0.50200000000000 0.29970000000000 0.25000000000000 Co ( 4a ) −0 . 4 4 8 8 0 0 0 0 0 0 0 0 0 0 0.80330000000000 0.91460000000000 K ( 4a )
0.94880000000000 0.30330000000000 0.41460000000000 K ( 4a )
AsK3 S4 : AB3C4_oP32_33_a_3a_4a - CIF −0 . 1 4 2 2 0 0 0 0 0 0 0 0 0 0 0.08240000000000 0.72460000000000 K ( 4a )
0.14220000000000 0.91760000000000 0.22460000000000 K ( 4a )
# CIF f i l e 0.35780000000000 0.41760000000000 0.72460000000000 K ( 4a )
0 . 6 4 2 2 0 0 0 0 0 0 0 0 0 0 −0 . 4 1 7 6 0 0 0 0 0 0 0 0 0 0 0.22460000000000 K ( 4a )
data_findsym−output 0.19100000000000 0.25060000000000 0.22280000000000 S ( 4a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM −0 . 1 9 1 0 0 0 0 0 0 0 0 0 0 0 0.74940000000000 0.72280000000000 S ( 4a )
0.30900000000000 0.75060000000000 0.72280000000000 S ( 4a )
_chemical_name_mineral ’ ’ 0.69100000000000 0.24940000000000 0.22280000000000 S ( 4a )
_ c h e m i c a l _ f o r m u l a _ s u m ’ As K3 S4 ’ 0.15760000000000 0.03610000000000 0.54150000000000 S ( 4a )
−0 . 3 4 2 4 0 0 0 0 0 0 0 0 0 0 0.46390000000000 0.54150000000000 S ( 4a )
loop_ 0.34240000000000 0.53610000000000 0.04150000000000 S ( 4a )
_publ_author_name 0 . 8 4 2 4 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 6 1 0 0 0 0 0 0 0 0 0 0 0.04150000000000 S ( 4a )
’ M. P a l a z z i ’ −0 . 0 0 6 9 0 0 0 0 0 0 0 0 0 0 0.41240000000000 0.72120000000000 S ( 4a )
’ S. Jaulmes ’ 0.00690000000000 0.58760000000000 0.22120000000000 S ( 4a )
’ P. Laruelle ’ 0.49310000000000 0.08760000000000 0.72120000000000 S ( 4a )
_journal_name_full 0 . 5 0 6 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 7 6 0 0 0 0 0 0 0 0 0 0 0.22120000000000 S ( 4a )
; 0.16450000000000 0.04600000000000 0.87610000000000 S ( 4a )

658
 −0 . 3 3 5 5 0 0 0 0 0 0 0 0 0 0 0.45400000000000 0.87610000000000 S ( 4a ) _ c h e m i c a l _ f o r m u l a _ s u m ’C2 Ce Ni ’
0.33550000000000 0.54600000000000 0.37610000000000 S ( 4a )
0.83550000000000 −0 . 0 4 6 0 0 0 0 0 0 0 0 0 0 0 0.37610000000000 S ( 4a ) loop_
_publ_author_name
HgBr2 (C24): A2B_oC12_36_2a_a - CIF ’ O. Y i . Bodak ’
’ J e . P . Marusin ’
_journal_name_full
# CIF f i l e
;
D o p o v i d i Akademii Nauk U k r a i n s ’ k o j RSR S e r i y a A, F i z i k o − T e k h n i c h n i t a
data_findsym−output
,→ M a t e m a t i c h n i Nauki
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
_ j o u r n a l _ v o l u m e 12
_chemical_name_mineral ’ ’
_ j o u r n a l _ y e a r 1979
_ c h e m i c a l _ f o r m u l a _ s u m ’Hg Br2 ’
_ j o u r n a l _ p a g e _ f i r s t 1048
_ j o u r n a l _ p a g e _ l a s t 1050
loop_
_publ_Section_title
_publ_author_name
;
’ H. Braekken ’
The C r y s t a l S t r u c t u r e o f RNiC$_2$ Compounds (R=Ce , La , P r )
_journal_name_full
;
;
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s
# Found i n P e a r s o n ’ s Handbook I I , 1858−1859
;
_ j o u r n a l _ v o l u m e 81
_ a f l o w _ p r o t o ’ A2BC_oC8_38_e_a_b ’
_ j o u r n a l _ y e a r 1932
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 , y3 , z3 ’
_ j o u r n a l _ p a g e _ f i r s t 152
_aflow_params_values ’ 3.875 , 1.17470967742 , 1.59019354839 , 0.0 , 0.6144 , 0.155
_ j o u r n a l _ p a g e _ l a s t 154
,→ , 0 . 2 9 1 4 ’
_publ_Section_title
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
;
_ a f l o w _ P e a r s o n ’ oC8 ’
Zur K r i s t a l l s t r u k t u r d e s Q u e c k s i l b e r b r o m i d s HgBr$_2$
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "A 2 −2 "
_symmetry_space_group_name_H−M "A m m 2 "
# Found i n AMS D a t a b a s e
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 38
_ a f l o w _ p r o t o ’ A2B_oC12_36_2a_a ’
_cell_length_a 3.87500
_ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , z1 , y2 , z2 , y3 , z3 ’
_cell_length_b 4.55200
_aflow_params_values ’ 4.624 , 1.46820934256 , 2.69139273356 , 0.333 , 0.0 , 0.061 ,
_cell_length_c 6.16200
,→ 0 . 1 3 4 , 0 . 3 9 5 , 0 . 3 6 6 ’
_cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ C24 ’
_cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ oC12 ’
_cell_angle_gamma 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "C 2c −2 "
loop_
_symmetry_space_group_name_H−M "C m c 21 "
_space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 36
_space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 4.62400
2 −x , − y , z
_cell_length_b 6.78900
3 x ,− y , z
_cell_length_c 12.44500
4 −x , y , z
_cell_angle_alpha 90.00000
5 x , y+1 / 2 , z+1 / 2
_cell_angle_beta 90.00000
6 −x , − y+1 / 2 , z+1 / 2
_cell_angle_gamma 90.00000
7 x , − y+1 / 2 , z+1 / 2
8 −x , y+1 / 2 , z+1 / 2
loop_
_space_group_symop_id
loop_
_space_group_symop_operation_xyz
_atom_site_label
1 x,y,z
_atom_site_type_symbol
2 −x , − y , z+1 / 2
_atom_site_symmetry_multiplicity
3 −x , y , z
_atom_site_Wyckoff_label
4 x , − y , z+1 / 2
_atom_site_fract_x
5 x+1 / 2 , y+1 / 2 , z
_atom_site_fract_y
6 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_fract_z
7 −x+1 / 2 , y+1 / 2 , z
_atom_site_occupancy
8 x+1 / 2 , − y+1 / 2 , z+1 / 2
Ce1 Ce 2 a 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 2 b 0.50000 0.00000 0.61440 1.00000
loop_
C1 C 4 e 0.50000 0.15500 0.29140 1.00000
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity C2 CeNi: A2BC_oC8_38_e_a_b - POSCAR
_atom_site_Wyckoff_label
_atom_site_fract_x A2BC_oC8_38_e_a_b & a , b / a , c / a , z1 , z2 , y3 , z3 −−p a r a m s=3 . 8 7 5 , 1 . 1 7 4 7 0 9 6 7 7 4 2 ,
_atom_site_fract_y ,→ 1 . 5 9 0 1 9 3 5 4 8 3 9 , 0 . 0 , 0 . 6 1 4 4 , 0 . 1 5 5 , 0 . 2 9 1 4 & Amm2 C_{ 2v }^{ 14 } #
_atom_site_fract_z ,→ 38 ( a b e ) & oC8 & & C2CeNi & & O. I . Bodak and E . P . Marusin ,
_atom_site_occupancy ,→ D o p o v i d i a Akademii Nauk U k r a i n s ’ k o i RSR , S e r i y a A:
Br1 Br 4 a 0.00000 0.33300 0.00000 1.00000 ,→ F i z i k o _ M a t e m a t i c h n i Ta T e k h n i c h n i Nauki 12 , 1048−1050 ( 1979 )
Br2 Br 4 a 0.00000 0.06100 0.13400 1.00000 1.0000000000000000
Hg1 Hg 4 a 0.00000 0.39500 0.36600 1.00000 3.87500000000000 0.00000000000000 0.00000000000000
0.00000000000000 2 . 2 7 6 0 0 0 0 0 0 0 0 0 0 0 −3 . 0 8 1 0 0 0 0 0 0 0 0 0 0 0
0.00000000000000 2.27600000000000 3.08100000000000
HgBr2 (C24): A2B_oC12_36_2a_a - POSCAR
C Ce Ni
2 1 1
A2B_oC12_36_2a_a & a , b / a , c / a , y1 , z1 , y2 , z2 , y3 , z3 −−p a r a m s=4 . 6 2 4 , Direct
,→ 1 . 4 6 8 2 0 9 3 4 2 5 6 , 2 . 6 9 1 3 9 2 7 3 3 5 6 , 0 . 3 3 3 , 0 . 0 , 0 . 0 6 1 , 0 . 1 3 4 , 0 . 3 9 5 , 0 . 3 6 6 & 0.50000000000000 0.55360000000000 0.13640000000000 C ( 4e )
,→ Cmc2_1 C_{ 2v }^{ 12 } # 36 ( a ^ 3 ) & oC12 & C24 & HgBr2 & & H. 0.50000000000000 0.86360000000000 0.44640000000000 C ( 4e )
,→ Braekken , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e − C r y s t a l l i n e 0.00000000000000 0.00000000000000 0.00000000000000 Ce ( 2a )
,→ M a t e r i a l s 81 , 152−154 ( 1932 ) 0.50000000000000 0.38560000000000 0.61440000000000 Ni ( 2b )
1.0000000000000000
2 . 3 1 2 0 0 0 0 0 0 0 0 0 0 0 −3 . 3 9 4 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000
2.31200000000000 3.39450000000000 0.00000000000000 Au2 V: A2B_oC12_38_de_ab - CIF
0.00000000000000 0.00000000000000 12.44500000000000
Br Hg # CIF f i l e
4 2
Direct data_findsym−output
0.33300000000000 0.66700000000000 0.50000000000000 Br ( 4a ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.66700000000000 0.33300000000000 0.00000000000000 Br ( 4a )
−0 . 0 6 1 0 0 0 0 0 0 0 0 0 0 0 0.06100000000000 0.13400000000000 Br ( 4a ) _chemical_name_mineral ’ ’
0 . 0 6 1 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 1 0 0 0 0 0 0 0 0 0 0 0 0.63400000000000 Br ( 4a ) _ c h e m i c a l _ f o r m u l a _ s u m ’ Au2 V’
0.39500000000000 0.60500000000000 0.86600000000000 Hg ( 4a )
0.60500000000000 0.39500000000000 0.36600000000000 Hg ( 4a ) loop_
_publ_author_name
’ E. Stolz ’
C2 CeNi: A2BC_oC8_38_e_a_b - CIF
’ K. S c h u b e r t ’
_journal_name_full
# CIF f i l e ;
Z e i t s c h r i f t f \ " { u} r Metallkunde
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ v o l u m e 53
_ j o u r n a l _ y e a r 1962
_chemical_name_mineral ’ ’ _ j o u r n a l _ p a g e _ f i r s t 433

659
_ j o u r n a l _ p a g e _ l a s t 444 _aflow_params_values ’ 6.388 , 1.00485284909 , 1.7778647464 , 0.0 , 0.673 , 0.327 ,
_publ_Section_title ,→ 0 . 3 7 6 , 0 . 8 2 7 , 0 . 6 7 3 , 0 . 1 2 5 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ D1_c ’
S t r u k t u r u n t e r s u c h u n g e n i n e i n i g e n zu T$^4$−B$^ 1$ homologen und _ a f l o w _ P e a r s o n ’ oC20 ’
,→ q u a s i h o m o l o g e n S y s t e m e n
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "A 2 −2 a c "
_symmetry_space_group_name_H−M "A b a 2 "
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 41
,→ s d _ 1 2 5 0 6 3 7
_cell_length_a 6.38800
_ a f l o w _ p r o t o ’ A2B_oC12_38_de_ab ’ _cell_length_b 6.41900
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 , y3 , z3 , y4 , z4 ’ _cell_length_c 11.35700
_aflow_params_values ’ 4.684 , 1.81084543126 , 1.0269000854 , 0.06 , 0.5 , 0.17 , _cell_angle_alpha 90.00000
,→ 0 . 5 6 , 0 . 1 7 , 0 . 0 ’ _cell_angle_beta 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_angle_gamma 90.00000
_ a f l o w _ P e a r s o n ’ oC12 ’
loop_
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "A 2 −2 " _space_group_symop_id
_symmetry_space_group_name_H−M "A m m 2 " _space_group_symop_operation_xyz
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 38 1 x,y,z
2 −x , − y , z
_cell_length_a 4.68400 3 x+1 / 2 , − y , z+1 / 2
_cell_length_b 8.48200 4 −x+1 / 2 , y , z+1 / 2
_cell_length_c 4.81000 5 x , y+1 / 2 , z+1 / 2
_cell_angle_alpha 90.00000 6 −x , − y+1 / 2 , z+1 / 2
_cell_angle_beta 90.00000 7 x+1 / 2 , − y+1 / 2 , z
_cell_angle_gamma 90.00000 8 −x+1 / 2 , y+1 / 2 , z

loop_ loop_
_space_group_symop_id _atom_site_label
_space_group_symop_operation_xyz _atom_site_type_symbol
1 x,y,z _atom_site_symmetry_multiplicity
2 −x , − y , z _atom_site_Wyckoff_label
3 x ,− y , z _atom_site_fract_x
4 −x , y , z _atom_site_fract_y
5 x , y+1 / 2 , z+1 / 2 _atom_site_fract_z
6 −x , − y+1 / 2 , z+1 / 2 _atom_site_occupancy
7 x , − y+1 / 2 , z+1 / 2 Pt1 Pt 4 a 0.00000 0.00000 0.00000 1.00000
8 −x , y+1 / 2 , z+1 / 2 Sn1 Sn 8 b 0.67300 0.32700 0.37600 1.00000
Sn2 Sn 8 b 0.82700 0.67300 0.12500 1.00000
loop_
_atom_site_label PtSn4 : AB4_oC20_41_a_2b - POSCAR
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
AB4_oC20_41_a_2b & a , b / a , c / a , z1 , x2 , y2 , z2 , x3 , y3 , z3 −−p a r a m s=6 . 3 8 8 ,
_atom_site_Wyckoff_label
,→ 1 . 0 0 4 8 5 2 8 4 9 0 9 , 1 . 7 7 7 8 6 4 7 4 6 4 , 0 . 0 , 0 . 6 7 3 , 0 . 3 2 7 , 0 . 3 7 6 , 0 . 8 2 7 , 0 . 6 7 3 ,
_atom_site_fract_x
,→ 0 . 1 2 5 & Aba2 C_{ 2v }^{ 17 } # 41 ( ab ^ 2 ) & oC20 & D1_c &
_atom_site_fract_y
,→ P t S n 4 & & K. S c h u b e r t and U. R" { o } s l e r , Z . M e t a l l k d . 41 ,
_atom_site_fract_z
,→ 298−300 ( 1950 )
_atom_site_occupancy
1.0000000000000000
V1 V 2 a 0.00000 0.00000 0.06000 1.00000
6.38800000000000 0.00000000000000 0.00000000000000
V2 V 2 b 0.50000 0.00000 0.50000 1.00000
0.00000000000000 3 . 2 0 9 5 0 0 0 0 0 0 0 0 0 0 −5 . 6 7 8 5 0 0 0 0 0 0 0 0 0 0
Au1 Au 4 d 0.00000 0.17000 0.56000 1.00000
0.00000000000000 3.20950000000000 5.67850000000000
Au2 Au 4 e 0.50000 0.17000 0.00000 1.00000
Pt Sn
2 8
Au2 V: A2B_oC12_38_de_ab - POSCAR Direct
0.00000000000000 0.00000000000000 0.00000000000000 Pt ( 4a )
A2B_oC12_38_de_ab & a , b / a , c / a , z1 , z2 , y3 , z3 , y4 , z4 −−p a r a m s=4 . 6 8 4 , 0.50000000000000 0.50000000000000 0.50000000000000 Pt ( 4a )
,→ 1 . 8 1 0 8 4 5 4 3 1 2 6 , 1 . 0 2 6 9 0 0 0 8 5 4 , 0 . 0 6 , 0 . 5 , 0 . 1 7 , 0 . 5 6 , 0 . 1 7 , 0 . 0 & Amm2 0.17300000000000 0.20200000000000 0.45200000000000 Sn ( 8b )
,→ C_{ 2v }^{ 14 } # 38 ( a b d e ) & oC12 & & Au2V & & S t o l z and 0.32700000000000 0 . 7 0 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 4 8 0 0 0 0 0 0 0 0 0 0 0 Sn ( 8b )
,→ S c h u b e r t , Z . M e t a l l k d . 53 , 433−444 ( 1962 ) 0.67300000000000 0.04800000000000 0.29800000000000 Sn ( 8b )
1.0000000000000000 0.82700000000000 0.54800000000000 0.79800000000000 Sn ( 8b )
4.68400000000000 0.00000000000000 0.00000000000000 0.17300000000000 0.79700000000000 0.54900000000000 Sn ( 8b )
0.00000000000000 4 . 2 4 1 0 0 0 0 0 0 0 0 0 0 0 −2 . 4 0 5 0 0 0 0 0 0 0 0 0 0 0 0.32700000000000 0.29700000000000 0.04900000000000 Sn ( 8b )
0.00000000000000 4.24100000000000 2.40500000000000 0 . 6 7 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 4 9 0 0 0 0 0 0 0 0 0 0 0 0.70300000000000 Sn ( 8b )
Au V 0.82700000000000 0.45100000000000 0.20300000000000 Sn ( 8b )
4 2
Direct PdSn2 (Ce ): AB2_oC24_41_2a_2b - CIF
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 3 9 0 0 0 0 0 0 0 0 0 0 0 0 0.73000000000000 Au ( 4d )
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 3 0 0 0 0 0 0 0 0 0 0 0 0 0.39000000000000 Au ( 4d )
# CIF f i l e
0.50000000000000 0.17500000000000 0.17500000000000 Au ( 4e )
0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 7 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 7 5 0 0 0 0 0 0 0 0 0 0 0 Au ( 4e )
data_findsym−output
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0.06000000000000 V ( 2a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 V ( 2b )
_chemical_name_mineral ’ ’
PtSn4 : AB4_oC20_41_a_2b - CIF _ c h e m i c a l _ f o r m u l a _ s u m ’ Pd Sn2 ’

# CIF f i l e loop_
_publ_author_name
data_findsym−output ’ K. S c h u b e r t ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’ H. P f i s t e r e r ’
_journal_name_full
_chemical_name_mineral ’ ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’ P t Sn4 ’ Z e i t s c h r i f t f \ " { u} r Metallkunde
;
loop_ _ j o u r n a l _ v o l u m e 41
_publ_author_name _ j o u r n a l _ y e a r 1950
’ K. S c h u b e r t ’ _ j o u r n a l _ p a g e _ f i r s t 433
’ U. R \ " { o } s l e r ’ _ j o u r n a l _ p a g e _ l a s t 441
_journal_name_full _publ_Section_title
; ;
Z e i t s c h r i f t f \ " { u} r Metallkunde Zur K r i s t a l l c h e m i e d e r B − M e t a l l − r e i c h s t e n P h a s e n i n L e g i e r u n g e n von \ " {
; ,→ U} " b e r g a n g s m e t a l l e n d e r E i s e n − und P l a t i n t r i a d e n m i t E l e m e n t e n
_ j o u r n a l _ v o l u m e 41 ,→ d e r v i e r t e n N e b e n g r u p p e
_ j o u r n a l _ y e a r 1950 ;
_ j o u r n a l _ p a g e _ f i r s t 298
_ j o u r n a l _ p a g e _ l a s t 300 # Found i n P e a r s o n ’ s Handbook IV , p . 4929−4930
_publ_Section_title
; _ a f l o w _ p r o t o ’ AB2_oC24_41_2a_2b ’
Die K r i s t a l l s t r u k t u r von P t S n $ _ 4 $ _ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 , x3 , y3 , z3 , x4 , y4 , z4 ’
; _aflow_params_values ’ 6.478 , 1.0 , 1.87635072553 , 0.01 , 0.238 , 0.342 , 0.158 ,
,→ 0 . 1 2 5 , 0 . 2 5 , 0 . 2 5 , − 0 . 1 2 5 ’
# Found i n P e a r s o n ’ s Handbook IV , p . 5001 _ a f l o w _ S t r u k t u r b e r i c h t ’ C_e ’
_ a f l o w _ P e a r s o n ’ oC24 ’
_ a f l o w _ p r o t o ’ AB4_oC20_41_a_2b ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , x2 , y2 , z2 , x3 , y3 , z3 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "A 2 −2 a c "

660
_symmetry_space_group_name_H−M "A b a 2 " _ c e l l _ a n g l e _ a l p h a 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 41 _ c e l l _ a n g l e _ b e t a 90.00000
_cell_angle_gamma 90.00000
_cell_length_a 6.47800
_cell_length_b 6.47800 loop_
_cell_length_c 12.15500 _space_group_symop_id
_cell_angle_alpha 90.00000 _space_group_symop_operation_xyz
_cell_angle_beta 90.00000 1 x,y,z
_cell_angle_gamma 90.00000 2 −x , − y , z
3 −x+1 / 4 , y+1 / 4 , z+1 / 4
loop_ 4 x+1 / 4 , − y+1 / 4 , z+1 / 4
_space_group_symop_id 5 x , y+1 / 2 , z+1 / 2
_space_group_symop_operation_xyz 6 −x , − y+1 / 2 , z+1 / 2
1 x,y,z 7 −x+1 / 4 , y+3 / 4 , z+3 / 4
2 −x , − y , z 8 x+1 / 4 , − y+3 / 4 , z+3 / 4
3 x+1 / 2 , − y , z+1 / 2 9 x+1 / 2 , y , z+1 / 2
4 −x+1 / 2 , y , z+1 / 2 10 −x+1 / 2 , − y , z+1 / 2
5 x , y+1 / 2 , z+1 / 2 11 −x+3 / 4 , y+1 / 4 , z+3 / 4
6 −x , − y+1 / 2 , z+1 / 2 12 x+3 / 4 , − y+1 / 4 , z+3 / 4
7 x+1 / 2 , − y+1 / 2 , z 13 x+1 / 2 , y+1 / 2 , z
8 −x+1 / 2 , y+1 / 2 , z 14 −x+1 / 2 , − y+1 / 2 , z
15 −x+3 / 4 , y+3 / 4 , z+1 / 4
loop_ 16 x+3 / 4 , − y+3 / 4 , z+1 / 4
_atom_site_label
_atom_site_type_symbol loop_
_atom_site_symmetry_multiplicity _atom_site_label
_atom_site_Wyckoff_label _atom_site_type_symbol
_atom_site_fract_x _atom_site_symmetry_multiplicity
_atom_site_fract_y _atom_site_Wyckoff_label
_atom_site_fract_z _atom_site_fract_x
_atom_site_occupancy _atom_site_fract_y
Pd1 Pd 4 a 0.00000 0.00000 0.01000 1.00000 _atom_site_fract_z
Pd2 Pd 4 a 0.00000 0.00000 0.23800 1.00000 _atom_site_occupancy
Sn1 Sn 8 b 0.34200 0.15800 0.12500 1.00000 Ge1 Ge 8 a 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 8 b 0.25000 0.25000 −0.12500 1.00000 Ge2 Ge 16 b 0 . 1 2 5 0 0 0 . 1 3 8 8 9 0 . 0 0 0 0 0 1 . 0 0 0 0 0
S1 S 16 b 0 . 0 2 2 2 2 0 . 0 8 0 5 6 0 . 1 8 3 3 3 1 . 0 0 0 0 0
PdSn2 (Ce ): AB2_oC24_41_2a_2b - POSCAR S2 S 16 b 0 . 1 5 2 7 8 − 0 . 0 1 3 8 9 − 0 . 1 8 3 3 3 1 . 0 0 0 0 0
S3 S 16 b 0 . 0 6 2 5 0 0 . 1 2 5 0 0 0 . 2 7 7 7 8 1 . 0 0 0 0 0
AB2_oC24_41_2a_2b & a , b / a , c / a , z1 , z2 , x3 , y3 , z3 , x4 , y4 , z4 −−p a r a m s=6 . 4 7 8 , 1 . 0
,→ , 1 . 8 7 6 3 5 0 7 2 5 5 3 , 0 . 0 1 , 0 . 2 3 8 , 0 . 3 4 2 , 0 . 1 5 8 , 0 . 1 2 5 , 0 . 2 5 , 0 . 2 5 , − 0 . 1 2 5 & GeS2 (C44): AB2_oF72_43_ab_3b - POSCAR
,→ Aba2 C_{ 2v }^{ 17 } # 41 ( a ^ 2b ^ 2 ) & oC24 & C_e & PdSn2 & & K.
,→ S c h u b e r t and H. P f i s t e r e r , Z . M e t a l l k d . 41 , 433−441 ( 1950 ) AB2_oF72_43_ab_3b & a , b / a , c / a , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 −−
1.0000000000000000 ,→ p a r a m s=1 1 . 6 6 , 1 . 9 1 5 9 5 1 9 7 2 5 6 , 0 . 5 8 8 3 3 6 1 9 2 1 1 , 0 . 0 , 0 . 1 2 5 , 0 . 1 3 8 8 9 , 0 . 0 ,
6.47800000000000 0.00000000000000 0.00000000000000 ,→ 0 . 0 2 2 2 2 , 0 . 0 8 0 5 6 , 0 . 1 8 3 3 3 , 0 . 1 5 2 7 8 , − 0 . 0 1 3 8 9 , − 0 . 1 8 3 3 3 , 0 . 0 6 2 5 , 0 . 1 2 5 ,
0.00000000000000 3 . 2 3 9 0 0 0 0 0 0 0 0 0 0 0 −6 . 0 7 7 5 0 0 0 0 0 0 0 0 0 0 ,→ 0 . 2 7 7 7 8 & Fdd2 C_{ 2v }^{ 16 } # 43 ( ab ^ 4 ) & oF72 & C44 & GeS2
0.00000000000000 3.23900000000000 6.07750000000000 ,→ & & W. H. Z a c h a r i a s s e n , J . Chem. P h y s . 4 , 618−619 ( 1936 )
Pd Sn 1.0000000000000000
4 8 0.00000000000000 11.17000000000000 3.43000000000000
Direct 5.83000000000000 0.00000000000000 3.43000000000000
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0.01000000000000 Pd ( 4a ) 5.83000000000000 11.17000000000000 0.00000000000000
0.50000000000000 0.49000000000000 0.51000000000000 Pd ( 4a ) Ge S
0.00000000000000 0.76200000000000 0.23800000000000 Pd ( 4a ) 6 12
0.50000000000000 0.26200000000000 0.73800000000000 Pd ( 4a ) Direct
0.15800000000000 0.53300000000000 0.78300000000000 Sn ( 8b ) 0 . 0 1 3 8 8 8 8 8 8 8 8 8 8 9 −0 . 0 1 3 8 8 8 8 8 8 8 8 8 8 9 0.26388888888889 Ge ( 16b )
0.34200000000000 0.03300000000000 0.28300000000000 Sn ( 8b ) −0 . 0 1 3 8 8 8 8 8 8 8 8 8 8 9 0.01388888888889 0.73611111111111 Ge ( 16b )
0.65800000000000 0 . 7 1 7 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 3 0 0 0 0 0 0 0 0 0 0 0 Sn ( 8b ) −0 . 0 1 3 8 8 8 8 8 8 8 8 8 8 9 0.51388888888889 0.23611111111111 Ge ( 16b )
0.84200000000000 0.21700000000000 0.46700000000000 Sn ( 8b ) 0 . 5 1 3 8 8 8 8 8 8 8 8 8 8 9 −0 . 0 1 3 8 8 8 8 8 8 8 8 8 8 9 0.26388888888889 Ge ( 16b )
0.25000000000000 0.37500000000000 0.12500000000000 Sn ( 8b ) 0.00000000000000 0.00000000000000 0.00000000000000 Ge ( 8a )
0.25000000000000 0.87500000000000 0.62500000000000 Sn ( 8b ) 0.25000000000000 0.25000000000000 0.25000000000000 Ge ( 8a )
0.75000000000000 0.37500000000000 0.12500000000000 Sn ( 8b ) 0.12500000000000 0.24166666666667 0.71388888888889 S ( 16b )
0.75000000000000 0.87500000000000 0.62500000000000 Sn ( 8b ) 0.24166666666667 0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 0 5 5 5 5 5 5 5 5 5 5 6 S ( 16b )
0.33055555555556 0.53611111111111 0.00833333333333 S ( 16b )
GeS2 (C44): AB2_oF72_43_ab_3b - CIF 0.53611111111111 0.33055555555556 0.12500000000000 S ( 16b )
−0 . 0 1 6 6 6 6 6 6 6 6 6 6 6 7 0.65000000000000 0.04444444444444 S ( 16b )
−0 . 0 7 2 2 2 2 2 2 2 2 2 2 2 2 0.20555555555556 0.60000000000000 S ( 16b )
# CIF f i l e
0 . 2 0 5 5 5 5 5 5 5 5 5 5 5 6 −0 . 0 7 2 2 2 2 2 2 2 2 2 2 2 2 0.26666666666667 S ( 16b )
0 . 6 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 6 6 6 6 6 6 6 6 6 6 6 7 0.32222222222222 S ( 16b )
data_findsym−output
0.21527777777778 0.34027777777778 0.53472222222222 S ( 16b )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.34027777777778 0 . 2 1 5 2 7 7 7 7 7 7 7 7 7 8 −0 . 0 9 0 2 7 7 7 7 7 7 7 7 7 8 S ( 16b )
0.34027777777778 0 . 7 1 5 2 7 7 7 7 7 7 7 7 7 8 −0 . 0 9 0 2 7 7 7 7 7 7 7 7 7 8 S ( 16b )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Germanium d i s u p h i d e ’
0.71527777777778 0.34027777777778 0.03472222222222 S ( 16b )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ge S2 ’

loop_ High-pressure GaAs: AB_oI4_44_a_b - CIF

_publ_author_name
’W. H. Z a c h a r i a s e n ’ # CIF f i l e
_journal_name_full
; data_findsym−output
J o u r n a l of Chemical P h y s i c s _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
_journal_volume 4 _chemical_name_mineral ’ ’
_ j o u r n a l _ y e a r 1936 _ c h e m i c a l _ f o r m u l a _ s u m ’ Ga As ’
_ j o u r n a l _ p a g e _ f i r s t 618
_ j o u r n a l _ p a g e _ l a s t 619 loop_
_publ_Section_title _publ_author_name
; ’ Samuel T . Weir ’
The C r y s t a l S t r u c t u r e o f Germanium D i s u l p h i d e ’ Yogesh K. Vohra ’
; ’ C r a i g A. V a n d e r b o r g h ’
’ A r t h u r L . Ruoff ’
# Found i n AMS D a t a b a s e _journal_name_full
;
_ a f l o w _ p r o t o ’ AB2_oF72_43_ab_3b ’ P h y s i c a l Review B
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 ’ ;
_aflow_params_values ’ 11.66 , 1.91595197256 , 0.58833619211 , 0.0 , 0.125 , _ j o u r n a l _ v o l u m e 39
,→ 0 . 1 3 8 8 9 , 0 . 0 , 0 . 0 2 2 2 2 , 0 . 0 8 0 5 6 , 0 . 1 8 3 3 3 , 0 . 1 5 2 7 8 , − 0 . 0 1 3 8 9 , − 0 . 1 8 3 3 3 , _ j o u r n a l _ y e a r 1989
,→ 0 . 0 6 2 5 , 0 . 1 2 5 , 0 . 2 7 7 7 8 ’ _ j o u r n a l _ p a g e _ f i r s t 1280
_ a f l o w _ S t r u k t u r b e r i c h t ’ C44 ’ _ j o u r n a l _ p a g e _ l a s t 1285
_ a f l o w _ P e a r s o n ’ oF72 ’ _publ_Section_title
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " F 2 −2d " S t r u c t u r a l p h a s e t r a n s i t i o n s i n GaAs t o 108 GPa
_symmetry_space_group_name_H−M " F d d 2 " ;
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 43
# Found i n P e a r s o n ’ s Handbook I , p . 1135
_cell_length_a 11.66000
_cell_length_b 22.34000 _ a f l o w _ p r o t o ’ AB_oI4_44_a_b ’
_cell_length_c 6.86000 _ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 ’

661
_aflow_params_values ’ 4.92 , 0.973577235772 , 0.535569105691 , 0.0 , 0.425 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_length_a 3.81870
_ a f l o w _ P e a r s o n ’ oI4 ’ _cell_length_b 3.88330
_cell_length_c 11.66870
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I 2 −2 " _cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M " I m m 2 " _cell_angle_beta 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 44 _cell_angle_gamma 90.00000

_cell_length_a 4.92000 loop_

_cell_length_b 4.79000 _space_group_symop_id
_cell_length_c 2.63500 _space_group_symop_operation_xyz
_cell_angle_alpha 90.00000 1 x,y,z
_cell_angle_beta 90.00000 2 x ,− y ,− z
_cell_angle_gamma 90.00000 3 −x , y , − z
4 −x , − y , z
loop_ 5 −x , − y , − z
_space_group_symop_id 6 −x , y , z
_space_group_symop_operation_xyz 7 x ,− y , z
1 x,y,z 8 x , y ,− z
2 −x , − y , z
3 −x , y , z loop_
4 x ,− y , z _atom_site_label
5 x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_type_symbol
6 −x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_symmetry_multiplicity
7 −x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_Wyckoff_label
8 x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_fract_x
_atom_site_fract_y
loop_ _atom_site_fract_z
_atom_site_label _atom_site_occupancy
_atom_site_type_symbol Cu1 Cu 1 a 0.00000 0.00000 0.00000 1.00000
_atom_site_symmetry_multiplicity O1 O 1 e 0.00000 0.50000 0.00000 1.00000
_atom_site_Wyckoff_label Y1 Y 1 h 0.50000 0.50000 0.50000 1.00000
_atom_site_fract_x Cu2 Cu 2 q 0.00000 0.00000 0.35540 1.00000
_atom_site_fract_y O2 O 2 q 0.00000 0.00000 0.15790 1.00000
_atom_site_fract_z O3 O 2 r 0.00000 0.50000 0.37710 1.00000
_atom_site_occupancy O4 O 2 s 0.50000 0.00000 0.37880 1.00000
As1 As 2 a 0.00000 0.00000 0.00000 1.00000 Ba1 Ba 2 t 0.50000 0.50000 0.18445 1.00000
Ga1 Ga 2 b 0.00000 0.50000 0.42500 1.00000
1212C [YBa2 Cu3 O7−x ]: A2B3C7D_oP13_47_t_aq_eqrs_h - POSCAR
High-pressure GaAs: AB_oI4_44_a_b - POSCAR
A2B3C7D_oP13_47_t_aq_eqrs_h & a , b / a , c / a , z4 , z5 , z6 , z7 , z8 −−p a r a m s=3 . 8 1 8 7 ,
AB_oI4_44_a_b & a , b / a , c / a , z1 , z2 −−p a r a m s=4 . 9 2 , 0 . 9 7 3 5 7 7 2 3 5 7 7 2 , ,→ 1 . 0 1 6 9 1 6 7 5 1 7 7 , 3 . 0 5 5 6 7 3 3 9 6 7 1 , 0 . 3 5 5 4 , 0 . 1 5 7 9 , 0 . 3 7 7 1 , 0 . 3 7 8 8 , 0 . 1 8 4 4 5
,→ 0 . 5 3 5 5 6 9 1 0 5 6 9 1 , 0 . 0 , 0 . 4 2 5 & Imm2 C_{ 2v }^{ 20 } # 44 ( ab ) & o I 4 ,→ & Pmmm D_{ 2h }^{ 7 } # 47 ( a e h q ^ 2 r s t ) & oP13 & & YBa2Cu3O ( 7−x
,→ & & GaAs & I I I , 2 8 . 1 GPa & S . Weir e t a l . , PRB 39 , 1280−1285 ( ,→ ) & & David e t a l . , N a t u r e 327 , 310−312 ( 1987 )
,→ 1989 ) 1.0000000000000000
1.0000000000000000 3.81870000000000 0.00000000000000 0.00000000000000
−2 . 4 6 0 0 0 0 0 0 0 0 0 0 0 0 2.39500000000000 1.31750000000000 0.00000000000000 3.88330000000000 0.00000000000000
2 . 4 6 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 3 9 5 0 0 0 0 0 0 0 0 0 0 0 1.31750000000000 0.00000000000000 0.00000000000000 11.66870000000000
2.46000000000000 2 . 3 9 5 0 0 0 0 0 0 0 0 0 0 0 −1 . 3 1 7 5 0 0 0 0 0 0 0 0 0 0 Ba Cu O Y
As Ga 2 3 7 1
1 1 Direct
Direct 0.50000000000000 0.50000000000000 0.18445000000000 Ba ( 2t )
0.00000000000000 0.00000000000000 0.00000000000000 As ( 2a ) 0.50000000000000 0.50000000000000 0.81555000000000 Ba ( 2t )
0.92500000000000 0.42500000000000 0.50000000000000 Ga ( 2b ) 0.00000000000000 0.00000000000000 0.00000000000000 Cu ( 1a )
0.00000000000000 0.00000000000000 0.35540000000000 Cu ( 2q )
1212C [YBa2 Cu3 O7−x ]: A2B3C7D_oP13_47_t_aq_eqrs_h - CIF 0.00000000000000 0.00000000000000 0.64460000000000 Cu ( 2q )
0.00000000000000 0.50000000000000 0.00000000000000 O ( 1e )
0.00000000000000 0.00000000000000 0.15790000000000 O ( 2q )
# CIF f i l e
0.00000000000000 0.00000000000000 0.84210000000000 O ( 2q )
0.00000000000000 0.50000000000000 0.37710000000000 O ( 2r )
data_findsym−output
0.00000000000000 0.50000000000000 0.62290000000000 O ( 2r )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.50000000000000 0.00000000000000 0.37880000000000 O ( 2s )
0.50000000000000 0.00000000000000 0.62120000000000 O ( 2s )
_chemical_name_mineral ’ ’
0.50000000000000 0.50000000000000 0.50000000000000 Y ( 1h )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ba2 Cu3 O7 Y’

loop_ β0 -AuCd (B19): AB_oP4_51_e_f - CIF

_publ_author_name
’W. I . F . David ’ # CIF f i l e
’W. T . A. H a r r i s o n ’
’ J . M. F . Gunn ’ data_findsym−output
’ O. Moze , A. K. Soper ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ P . Day ’
’ J . D. J o r g e n s e n ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a − p r i m e cadmium g o l d ’
’ D. G. Hinks ’ _ c h e m i c a l _ f o r m u l a _ s u m ’Au Cd ’
’ M. A. Beno ’
’ L . Soderholm ’ loop_
’ D. W. Capone I I ’ _publ_author_name
’ I . K. S c h u l l e r ’ ’ L.−C. Chang ’
’ C. U. S e g r e ’ _journal_name_full
’ K. Zhang ’ ;
’ J . D. Grace ’ Acta C r y s t a l l o g r a p h i c a
_journal_name_full ;
; _journal_volume 4
Nature _ j o u r n a l _ y e a r 1951
; _ j o u r n a l _ p a g e _ f i r s t 320
_ j o u r n a l _ v o l u m e 327 _ j o u r n a l _ p a g e _ l a s t 324
_ j o u r n a l _ y e a r 1987 _publ_Section_title
_ j o u r n a l _ p a g e _ f i r s t 310 ;
_ j o u r n a l _ p a g e _ l a s t 312 Atomic d i s p l a c e m e n t s and c r y s t a l l o g r a p h i c mechanisms i n d i f f u s i o n l e s s
_publ_Section_title ,→ t r a n s f o r m a t i o n o f g o l d − c a d i u m s i n g l e c r y s t a l s c o n t a i n i n g 4 7 . 5
; ,→ a t o m i c p e r c e n t cadmium
S t r u c t u r e and c r y s t a l c h e m i s t r y o f t h e high−Tc s u p e r c o n d u c t o r ;
,→ YBa$_2$Cu$_3$O$_ { 7−x } $
; # Found i n P e a r s o n , A l l o y s , p . 313−314

_ a f l o w _ p r o t o ’ A2B3C7D_oP13_47_t_aq_eqrs_h ’ _ a f l o w _ p r o t o ’ AB_oP4_51_e_f ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z4 , z5 , z6 , z7 , z8 ’ _ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 ’
_aflow_params_values ’ 3.8187 , 1.01691675177 , 3.05567339671 , 0.3554 , 0.1579 , _aflow_params_values ’ 4.7549 , 0.661969757513 , 1.0209678437 , 0.8125 , 0.3125 ’
,→ 0 . 3 7 7 1 , 0 . 3 7 8 8 , 0 . 1 8 4 4 5 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ B19 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ a f l o w _ P e a r s o n ’ oP4 ’
_ a f l o w _ P e a r s o n ’ oP13 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2a 2a "
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 2 " _symmetry_space_group_name_H−M " P m m a "
_symmetry_space_group_name_H−M " P m m m" _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 51
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 47

662
_cell_length_a 4.75490
_cell_length_b 3.14760 loop_
_cell_length_c 4.85460 _atom_site_label
_cell_angle_alpha 90.00000 _atom_site_type_symbol
_cell_angle_beta 90.00000 _atom_site_symmetry_multiplicity
_cell_angle_gamma 90.00000 _atom_site_Wyckoff_label
_atom_site_fract_x
loop_ _atom_site_fract_y
_space_group_symop_id _atom_site_fract_z
_space_group_symop_operation_xyz _atom_site_occupancy
1 x,y,z O1 O 4 c 0.25000 0.25000 0.02900 1.00000
2 x+1 / 2 , − y , − z O2 O 8 e 0.14700 0.05800 0.86100 1.00000
3 −x , y , − z Sb1 Sb 8 e 0.04400 0.12800 0.17900 1.00000
4 −x+1 / 2 , − y , z
5 −x , − y , − z Sb2 O3 (D511 ): A3B2_oP20_56_ce_e - POSCAR
6 −x+1 / 2 , y , z
7 x ,− y , z
A3B2_oP20_56_ce_e & a , b / a , c / a , z1 , x2 , y2 , z2 , x3 , y3 , z3 −−p a r a m s=4 . 9 1 1 ,
8 x+1 / 2 , y , − z
,→ 2 . 5 3 7 9 7 5 9 7 2 3 1 , 1 . 1 0 2 0 1 5 8 8 2 7 1 , 0 . 0 2 9 , 0 . 1 4 7 , 0 . 0 5 8 , 0 . 8 6 1 , 0 . 0 4 4 , 0 . 1 2 8
,→ , 0 . 1 7 9 & Pccn D_{ 2h }^{ 10 } # 56 ( c e ^ 2 ) & oP20 & D5_{ 11 } &
loop_
,→ Sb2O3 & & C. S v e n s s o n , A c t a C r y s t . B 30 , 458−461 ( 1974 )
_atom_site_label
1.0000000000000000
_atom_site_type_symbol
4.91100000000000 0.00000000000000 0.00000000000000
_atom_site_symmetry_multiplicity
0.00000000000000 12.46400000000000 0.00000000000000
_atom_site_Wyckoff_label
0.00000000000000 0.00000000000000 5.41200000000000
_atom_site_fract_x
O Sb
_atom_site_fract_y
12 8
_atom_site_fract_z
Direct
_atom_site_occupancy
0.25000000000000 0.25000000000000 0.02900000000000 O ( 4c )
Au1 Au 2 e 0.25000 0.00000 0.81250 1.00000
0.25000000000000 0.25000000000000 0.52900000000000 O ( 4c )
Cd1 Cd 2 f 0.25000 0.50000 0.31250 1.00000
0.75000000000000 0.75000000000000 0.47100000000000 O ( 4c )
0.75000000000000 0.75000000000000 0.97100000000000 O ( 4c )
β0 -AuCd (B19): AB_oP4_51_e_f - POSCAR 0.14700000000000 0 . 0 5 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 3 9 0 0 0 0 0 0 0 0 0 0 0 O ( 8e )
0.14700000000000 0.44200000000000 0.36100000000000 O ( 8e )
AB_oP4_51_e_f & a , b / a , c / a , z1 , z2 −−p a r a m s=4 . 7 5 4 9 , 0 . 6 6 1 9 6 9 7 5 7 5 1 3 , 0.35300000000000 0.05800000000000 0.36100000000000 O ( 8e )
,→ 1 . 0 2 0 9 6 7 8 4 3 7 , 0 . 8 1 2 5 , 0 . 3 1 2 5 & Pmma D_{ 2h }^ 5 # 51 ( e f ) & oP4 0.35300000000000 0 . 4 4 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 3 9 0 0 0 0 0 0 0 0 0 0 0 O ( 8e )
,→ & B19 & AuCd ( b e t a ’ ) & & L.−C. Chang , A c t a C r y s t . , 320−324 ( 0.64700000000000 0.55800000000000 0.13900000000000 O ( 8e )
,→ 1951 ) 0.64700000000000 0.94200000000000 0.63900000000000 O ( 8e )
1.0000000000000000 0.85300000000000 0.55800000000000 0.63900000000000 O ( 8e )
4.75490000000000 0.00000000000000 0.00000000000000 0.85300000000000 0.94200000000000 0.13900000000000 O ( 8e )
0.00000000000000 3.14760000000000 0.00000000000000 0.04400000000000 0.12800000000000 0.17900000000000 Sb ( 8e )
0.00000000000000 0.00000000000000 4.85460000000000 0.04400000000000 0.37200000000000 0.67900000000000 Sb ( 8e )
Au Cd 0.45600000000000 0.12800000000000 0.67900000000000 Sb ( 8e )
2 2 0.45600000000000 0.37200000000000 0.17900000000000 Sb ( 8e )
Direct 0.54400000000000 0.62800000000000 0.82100000000000 Sb ( 8e )
0.25000000000000 0.00000000000000 0.81250000000000 Au ( 2e ) 0.54400000000000 0.87200000000000 0.32100000000000 Sb ( 8e )
0.75000000000000 0.00000000000000 0.18750000000000 Au ( 2e ) 0.95600000000000 0.62800000000000 0.32100000000000 Sb ( 8e )
0.25000000000000 0.50000000000000 0.31250000000000 Cd ( 2f ) 0.95600000000000 0.87200000000000 0.82100000000000 Sb ( 8e )
0.75000000000000 0.50000000000000 0.68750000000000 Cd ( 2f )
KCNS (F59 ): ABCD_oP16_57_d_c_d_d - CIF
Sb2 O3 (D511 ): A3B2_oP20_56_ce_e - CIF
# CIF f i l e
# CIF f i l e
data_findsym−output
data_findsym−output _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_chemical_name_mineral ’ Potassium thiocyanate ’
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Antimony t r i o x i d e ’ _ c h e m i c a l _ f o r m u l a _ s u m ’K C N S ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Sb2 O3 ’
loop_
loop_ _publ_author_name
_publ_author_name ’ D. J . Cookson ’
’ C. S v e n s s o n ’ ’ M. M. Elcombe ’
_journal_name_full ’ T . R. F i n l a y s o n ’
; _journal_name_full
Acta C r y s t a l l o g r a p h i c a B ;
; J o u r n a l o f P h y s i c s : Condensed M a t t e r
_ j o u r n a l _ v o l u m e 30 ;
_ j o u r n a l _ y e a r 1974 _journal_volume 4
_ j o u r n a l _ p a g e _ f i r s t 458 _ j o u r n a l _ y e a r 1992
_ j o u r n a l _ p a g e _ l a s t 461 _ j o u r n a l _ p a g e _ f i r s t 7851
_publ_Section_title _ j o u r n a l _ p a g e _ l a s t 7864
; _publ_Section_title
The c r y s t a l s t r u c t u r e o f o r t h o r h o m b i c a n t i m o n y t r i o x i d e , Sb$_2$O$_3$ ;
; Phonon d i s p e r s i o n r e l a t i o n s f o r p o t a s s i u m t h i o c y a n a t e a t and a b o v e room
# Found i n AMS D a t a b a s e ,→ t e m p e r a t u r e
;
_ a f l o w _ p r o t o ’ A3B2_oP20_56_ce_e ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , x2 , y2 , z2 , x3 , y3 , z3 ’ # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs /
_aflow_params_values ’ 4.911 , 2.53797597231 , 1.10201588271 , 0.029 , 0.147 , ,→ sm_lbs_978−3−540−31353−3_141
,→ 0 . 0 5 8 , 0 . 8 6 1 , 0 . 0 4 4 , 0 . 1 2 8 , 0 . 1 7 9 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D5_11 ’ _ a f l o w _ p r o t o ’ ABCD_oP16_57_d_c_d_d ’
_ a f l o w _ P e a r s o n ’ oP20 ’ _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , x2 , y2 , x3 , y3 , x4 , y4 ’
_aflow_params_values ’ 6.707 , 0.997614432682 , 1.13627553303 , 0.208 , 0.7704 ,
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2ab 2 a c " ,→ 0 . 2 8 7 1 , 0 . 8 8 9 , 0 . 4 1 5 4 , 0 . 6 0 5 , 0 . 1 0 8 7 ’
_symmetry_space_group_name_H−M " P c c n " _ a f l o w _ S t r u k t u r b e r i c h t ’ F5_9 ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 56 _ a f l o w _ P e a r s o n ’ oP16 ’

_cell_length_a 4.91100 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2c 2b "

_cell_length_b 12.46400 _symmetry_space_group_name_H−M " P b c m"
_cell_length_c 5.41200 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 57
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _cell_length_a 6.70700
_cell_angle_gamma 90.00000 _cell_length_b 6.69100
_cell_length_c 7.62100
loop_ _cell_angle_alpha 90.00000
_space_group_symop_id _cell_angle_beta 90.00000
_space_group_symop_operation_xyz _cell_angle_gamma 90.00000
1 x,y,z
2 x+1 / 2 , − y , − z+1 / 2 loop_
3 −x , y+1 / 2 , − z+1 / 2 _space_group_symop_id
4 −x+1 / 2 , − y+1 / 2 , z _space_group_symop_operation_xyz
5 −x , − y , − z 1 x,y,z
6 −x+1 / 2 , y , z+1 / 2 2 x , − y+1 / 2 , − z
7 x , − y+1 / 2 , z+1 / 2 3 −x , y+1 / 2 , − z+1 / 2
8 x+1 / 2 , y+1 / 2 , − z 4 −x , − y , z+1 / 2

663
5 −x , − y , − z 7 x , − y+1 / 2 , z+1 / 2
6 −x , y+1 / 2 , z 8 x , y , − z+1 / 2
7 x , − y+1 / 2 , z+1 / 2
8 x , y , − z+1 / 2 loop_
_atom_site_label
loop_ _atom_site_type_symbol
_atom_site_label _atom_site_symmetry_multiplicity
_atom_site_type_symbol _atom_site_Wyckoff_label
_atom_site_symmetry_multiplicity _atom_site_fract_x
_atom_site_Wyckoff_label _atom_site_fract_y
_atom_site_fract_x _atom_site_fract_z
_atom_site_fract_y _atom_site_occupancy
_atom_site_fract_z F1 F 4 d 0.85930 0.06280 0.25000 1.00000
_atom_site_occupancy Tl1 Tl 4 d 0.25500 0.00960 0.25000 1.00000
K1 K 4 c 0.20800 0.25000 0.00000 1.00000
C1 C 4 d 0.77040 0.28710 0.25000 1.00000 TlF-II: AB_oP8_57_d_d - POSCAR
N1 N 4 d 0.88900 0.41540 0.25000 1.00000
S1 S 4 d 0.60500 0.10870 0.25000 1.00000
AB_oP8_57_d_d & a , b / a , c / a , x1 , y1 , x2 , y2 −−p a r a m s=6 . 0 9 5 5 6 , 0 . 9 0 0 4 2 5 8 8 3 7 5 8 ,
,→ 0 . 8 5 0 2 9 1 0 3 1 5 0 5 , 0 . 8 5 9 3 , 0 . 0 6 2 8 , 0 . 2 5 5 , 0 . 0 0 9 6 & Pbcm D_{ 2h }^{
KCNS (F59 ): ABCD_oP16_57_d_c_d_d - POSCAR ,→ 11 } # 57 ( d ^ 2 ) & oP8 & & TlF & T l F − I I & P . B e r a s t e g u i and S .
,→ H u l l , J . S o l i d S t a t e Chem. 150 , 266−275 ( 2000 )
ABCD_oP16_57_d_c_d_d & a , b / a , c / a , x1 , x2 , y2 , x3 , y3 , x4 , y4 −−p a r a m s=6 . 7 0 7 , 1.0000000000000000
,→ 0 . 9 9 7 6 1 4 4 3 2 6 8 2 , 1 . 1 3 6 2 7 5 5 3 3 0 3 , 0 . 2 0 8 , 0 . 7 7 0 4 , 0 . 2 8 7 1 , 0 . 8 8 9 , 0 . 4 1 5 4 , 6.09556000000000 0.00000000000000 0.00000000000000
,→ 0 . 6 0 5 , 0 . 1 0 8 7 & Pbcm D_{ 2h }^{ 11 } # 57 ( cd ^ 3 ) & oP16 & F5_9 & 0.00000000000000 5.48860000000000 0.00000000000000
,→ KCNS & P o t a s s i u m t h i o c y a n a t e & D. J . Cookson , M. M. Elcombe 0.00000000000000 0.00000000000000 5.18300000000000
,→ and T . R. F i n l a y s o n , J . Phys : C o n d e n s . M a t t e r 4 , 7851−7864 ( F Tl
,→ 1992 ) 4 4
1.0000000000000000 Direct
6.70700000000000 0.00000000000000 0.00000000000000 0 . 1 4 0 7 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 2 8 0 0 0 0 0 0 0 0 0 0 0.75000000000000 F ( 4d )
0.00000000000000 6.69100000000000 0.00000000000000 0.14070000000000 0.56280000000000 0.25000000000000 F ( 4d )
0.00000000000000 0.00000000000000 7.62100000000000 0.85930000000000 0.06280000000000 0.25000000000000 F ( 4d )
C K N S 0.85930000000000 0.43720000000000 0.75000000000000 F ( 4d )
4 4 4 4 0.25500000000000 0.00960000000000 0.25000000000000 Tl ( 4d )
Direct 0.25500000000000 0.49040000000000 0.75000000000000 Tl ( 4d )
0.22960000000000 0.71290000000000 0.75000000000000 C ( 4d ) 0 . 7 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 9 6 0 0 0 0 0 0 0 0 0 0 0.75000000000000 Tl ( 4d )
0.22960000000000 0.78710000000000 0.25000000000000 C ( 4d ) 0.74500000000000 0.50960000000000 0.25000000000000 Tl ( 4d )
0.77040000000000 0.21290000000000 0.75000000000000 C ( 4d )
0.77040000000000 0.28710000000000 0.25000000000000 C ( 4d ) Hydrophilite (CaCl2 , C35): AB2_oP6_58_a_g - CIF
0.20800000000000 0.25000000000000 0.00000000000000 K ( 4c )
0.20800000000000 0.25000000000000 0.50000000000000 K ( 4c )
# CIF f i l e
0.79200000000000 0.75000000000000 0.00000000000000 K ( 4c )
0.79200000000000 0.75000000000000 0.50000000000000 K ( 4c )
data_findsym−output
0 . 1 1 1 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 4 6 0 0 0 0 0 0 0 0 0 0 0.25000000000000 N ( 4d )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.11100000000000 0.58460000000000 0.75000000000000 N ( 4d )
0.88900000000000 0.08460000000000 0.75000000000000 N ( 4d )
_chemical_name_mineral ’ Hydrophilite ’
0.88900000000000 0.41540000000000 0.25000000000000 N ( 4d )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ca Cl2 ’
0.39500000000000 0.60870000000000 0.25000000000000 S ( 4d )
0.39500000000000 0.89130000000000 0.75000000000000 S ( 4d )
loop_
0.60500000000000 0.10870000000000 0.25000000000000 S ( 4d )
_publ_author_name
0.60500000000000 0.39130000000000 0.75000000000000 S ( 4d )
’ A. K. van Bever ’
’W. Nieuwenkamp ’
TlF-II: AB_oP8_57_d_d - CIF _journal_name_full
;
# CIF f i l e Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s
;
data_findsym−output _ j o u r n a l _ v o l u m e 90
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ y e a r 1935
_ j o u r n a l _ p a g e _ f i r s t 374
_chemical_name_mineral ’ TlF−II ’ _ j o u r n a l _ p a g e _ l a s t 376
_chemical_formula_sum ’ Tl F ’ _publ_Section_title
;
loop_ Die K r i s t a l l s t r u k t u r von C a l c i u m c h l o r i d , CaCl$_2$
_publ_author_name ;
’ P. Berastegui ’
’ S. Hull ’ # Found i n AMS D a t a b a s e
_journal_name_full
; _ a f l o w _ p r o t o ’ AB2_oP6_58_a_g ’
Journal of Solid S t a t e Chemistry _ a f l o w _ p a r a m s ’ a , b / a , c / a , x2 , y2 ’
; _aflow_params_values ’ 6.24 , 1.03044871795 , 0.673076923077 , 0.275 , 0.325 ’
_ j o u r n a l _ v o l u m e 150 _ a f l o w _ S t r u k t u r b e r i c h t ’ C35 ’
_ j o u r n a l _ y e a r 2000 _ a f l o w _ P e a r s o n ’ oP6 ’
_ j o u r n a l _ p a g e _ f i r s t 266
_ j o u r n a l _ p a g e _ l a s t 275 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 2n "
_publ_Section_title _symmetry_space_group_name_H−M " P n n m"
; _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 58
The C r y s t a l S t r u c t u r e s o f T h a l l i u m ( I ) F l u o r i d e
; _cell_length_a 6.24000
_cell_length_b 6.43000
_ a f l o w _ p r o t o ’ AB_oP8_57_d_d ’ _cell_length_c 4.20000
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y1 , x2 , y2 ’ _cell_angle_alpha 90.00000
_aflow_params_values ’ 6.09556 , 0.900425883758 , 0.850291031505 , 0.8593 , _cell_angle_beta 90.00000
,→ 0 . 0 6 2 8 , 0 . 2 5 5 , 0 . 0 0 9 6 ’ _cell_angle_gamma 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ P e a r s o n ’ oP8 ’ loop_
_space_group_symop_id
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2c 2b " _space_group_symop_operation_xyz
_symmetry_space_group_name_H−M " P b c m" 1 x,y,z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 57 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
3 −x+1 / 2 , y+1 / 2 , − z+1 / 2
_cell_length_a 6.09556 4 −x , − y , z
_cell_length_b 5.48860 5 −x , − y , − z
_cell_length_c 5.18300 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
_cell_angle_alpha 90.00000 7 x+1 / 2 , − y+1 / 2 , z+1 / 2
_cell_angle_beta 90.00000 8 x , y ,− z
_cell_angle_gamma 90.00000
loop_
loop_ _atom_site_label
_space_group_symop_id _atom_site_type_symbol
_space_group_symop_operation_xyz _atom_site_symmetry_multiplicity
1 x,y,z _atom_site_Wyckoff_label
2 x , − y+1 / 2 , − z _atom_site_fract_x
3 −x , y+1 / 2 , − z+1 / 2 _atom_site_fract_y
4 −x , − y , z+1 / 2 _atom_site_fract_z
5 −x , − y , − z _atom_site_occupancy
6 −x , y+1 / 2 , z Ca1 Ca 2 a 0.00000 0.00000 0.00000 1.00000

664
Cl1 Cl 4 g 0.27500 0.32500 0.00000 1.00000 2 4
Direct
Hydrophilite (CaCl2 , C35): AB2_oP6_58_a_g - POSCAR 0.00000000000000 0.00000000000000 0.00000000000000 C ( 2a )
0.50000000000000 0.50000000000000 0.50000000000000 C ( 2a )
0.16666666700000 0.25000000000000 0.50000000000000 Fe ( 4g )
AB2_oP6_58_a_g & a , b / a , c / a , x2 , y2 −−p a r a m s=6 . 2 4 , 1 . 0 3 0 4 4 8 7 1 7 9 5 ,
−0 . 1 6 6 6 6 6 6 6 7 0 0 0 0 0 0.75000000000000 0.50000000000000 Fe ( 4g )
,→ 0 . 6 7 3 0 7 6 9 2 3 0 7 7 , 0 . 2 7 5 , 0 . 3 2 5 & Pnnm D_{ 2h }^{ 12 } # 58 ( ag ) &
0.33333333300000 0.75000000000000 0.00000000000000 Fe ( 4g )
,→ oP6 & C35 & CaCl2 & H y d r o p h i l i t e & A. van B e v e r and W.
0.66666666700000 0.25000000000000 0.00000000000000 Fe ( 4g )
,→ Nieuwenkamp , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e − C r y s t a l l i n e
,→ M a t e r i a l s 90 , 374−376 ( 1935 )
1.0000000000000000 Marcasite (FeS2 , C18): AB2_oP6_58_a_g - CIF
6.24000000000000 0.00000000000000 0.00000000000000
0.00000000000000 6.43000000000000 0.00000000000000 # CIF f i l e
0.00000000000000 0.00000000000000 4.20000000000000
Ca Cl data_findsym−output
2 4 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Direct
0.00000000000000 0.00000000000000 0.00000000000000 Ca ( 2a ) _chemical_name_mineral ’ Marcasite ’
0.50000000000000 0.50000000000000 0.50000000000000 Ca ( 2a ) _ c h e m i c a l _ f o r m u l a _ s u m ’ Fe S2 ’
0.22500000000000 0.82500000000000 0.50000000000000 Cl ( 4g )
0.27500000000000 0.32500000000000 0.00000000000000 Cl ( 4g ) loop_
0.72500000000000 0.67500000000000 0.00000000000000 Cl ( 4g ) _publ_author_name
0.77500000000000 0.17500000000000 0.50000000000000 Cl ( 4g ) ’ Milan Rieder ’
’ J o h n C. C r e l l i n g ’
’ Ond \ v { r } e j \ v {S} u s t a i ’
η-Fe2 C: AB2_oP6_58_a_g - CIF ’ M i l a n Dr \ ’ { a } bek ’
’ Zden \ v { e } k Weiss ’
# CIF f i l e ’ M a r i a n a Klementov \ ’ { a , ’
_journal_name_full
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM I n t e r n a t i o n a l J o u r n a l o f C o a l Geology
;
_chemical_name_mineral ’ zeta iron carbide ’ _ j o u r n a l _ v o l u m e 71
_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe2 C’ _ j o u r n a l _ y e a r 2007
_ j o u r n a l _ p a g e _ f i r s t 115
loop_ _ j o u r n a l _ p a g e _ l a s t 121
_publ_author_name _publ_Section_title
’ Y. H i r o t s u ’ ;
’ S . Nagakura ’ A r s e n i c i n i r o n d i s u l f i d e s i n a brown c o a l from t h e N o r t h Bohemian
_journal_name_full ,→ B a s i n , Czech R e p u b l i c
; ;
Acta M e t a l l u r g i c a
; # Found i n AMS D a t a b a s e
_ j o u r n a l _ v o l u m e 20
_ j o u r n a l _ y e a r 1972 _ a f l o w _ p r o t o ’ AB2_oP6_58_a_g ’
_ j o u r n a l _ p a g e _ f i r s t 645 _ a f l o w _ p a r a m s ’ a , b / a , c / a , x2 , y2 ’
_ j o u r n a l _ p a g e _ l a s t 655 _aflow_params_values ’ 4.4446 , 1.22049228277 , 0.761913333033 , 0.2004 , 0.3787 ’
_publ_Section_title _ a f l o w _ S t r u k t u r b e r i c h t ’ C18 ’
; _ a f l o w _ P e a r s o n ’ oP6 ’
C r y s t a l s t r u c t u r e and m o r p h o l o g y o f t h e c a r b i d e p r e c i p i t a t e d from
,→ m a r t e n s i t i c h i g h c a r b o n s t e e l d u r i n g t h e f i r s t s t a g e o f _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 2n "
,→ t e m p e r i n g _symmetry_space_group_name_H−M " P n n m"
; _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 58

_ a f l o w _ p r o t o ’ AB2_oP6_58_a_g ’ _cell_length_a 4.44460

_ a f l o w _ p a r a m s ’ a , b / a , c / a , x2 , y2 ’ _cell_length_b 5.42460
_aflow_params_values ’ 4.704 , 0.917942176871 , 0.601615646259 , 0.66667 , 0.25 ’ _cell_length_c 3.38640
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_angle_alpha 90.00000
_ a f l o w _ P e a r s o n ’ oP6 ’ _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 2n "
_symmetry_space_group_name_H−M " P n n m" loop_
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 58 _space_group_symop_id
_space_group_symop_operation_xyz
_cell_length_a 4.70400 1 x,y,z
_cell_length_b 4.31800 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_cell_length_c 2.83000 3 −x+1 / 2 , y+1 / 2 , − z+1 / 2
_cell_angle_alpha 90.00000 4 −x , − y , z
_cell_angle_beta 90.00000 5 −x , − y , − z
_cell_angle_gamma 90.00000 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
7 x+1 / 2 , − y+1 / 2 , z+1 / 2
loop_ 8 x , y ,− z
_space_group_symop_id
_space_group_symop_operation_xyz loop_
1 x,y,z _atom_site_label
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _atom_site_type_symbol
3 −x+1 / 2 , y+1 / 2 , − z+1 / 2 _atom_site_symmetry_multiplicity
4 −x , − y , z _atom_site_Wyckoff_label
5 −x , − y , − z _atom_site_fract_x
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_fract_y
7 x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_fract_z
8 x , y ,− z _atom_site_occupancy
Fe1 Fe 2 a 0.00000 0.00000 0.00000 1.00000
loop_ S1 S 4 g 0.20040 0.37870 0.00000 1.00000
_atom_site_label
_atom_site_type_symbol
Marcasite (FeS2 , C18): AB2_oP6_58_a_g - POSCAR
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
AB2_oP6_58_a_g & a , b / a , c / a , x2 , y2 −−p a r a m s=4 . 4 4 4 6 , 1 . 2 2 0 4 9 2 2 8 2 7 7 ,
_atom_site_fract_x
,→ 0 . 7 6 1 9 1 3 3 3 3 0 3 3 , 0 . 2 0 0 4 , 0 . 3 7 8 7 & Pnnm D_{ 2h }^{ 12 } # 58 ( ag ) &
_atom_site_fract_y
,→ oP6 & C18 & FeS2 & M a r c a s i t e & M. R i e d e r e t a l . , I n t . J . Coal
_atom_site_fract_z
,→ G e o l . 71 , 115−121 ( 2007 )
_atom_site_occupancy
1.0000000000000000
C1 C 2 a 0.00000 0.00000 0.00000 1.00000
4.44460000000000 0.00000000000000 0.00000000000000
Fe1 Fe 4 g 0.66667 0.25000 0.00000 1.00000
0.00000000000000 5.42460000000000 0.00000000000000
0.00000000000000 0.00000000000000 3.38640000000000
η-Fe2 C: AB2_oP6_58_a_g - POSCAR Fe S
2 4
AB2_oP6_58_a_g & a , b / a , c / a , x2 , y2 −−p a r a m s=4 . 7 0 4 , 0 . 9 1 7 9 4 2 1 7 6 8 7 1 , Direct
,→ 0 . 6 0 1 6 1 5 6 4 6 2 5 9 , 0 . 6 6 6 6 7 , 0 . 2 5 & Pnnm D_{ 2h }^{ 12 } # 58 ( ag ) & 0.00000000000000 0.00000000000000 0.00000000000000 Fe ( 2a )
,→ oP6 & & Fe2C & e t a & Y. H i r o t s u and S . Nagakura , A c t a \ 0.50000000000000 0.50000000000000 0.50000000000000 Fe ( 2a )
,→ M e t a l l u r g i c a 20 , 645−655 ( 1972 ) 0.20040000000000 0.37870000000000 0.00000000000000 S ( 4g )
1.0000000000000000 0.29960000000000 0.87870000000000 0.50000000000000 S ( 4g )
4.70400000000000 0.00000000000000 0.00000000000000 0.70040000000000 0.12130000000000 0.50000000000000 S ( 4g )
0.00000000000000 4.31800000000000 0.00000000000000 0.79960000000000 0.62130000000000 0.00000000000000 S ( 4g )
0.00000000000000 0.00000000000000 2.83000000000000
C Fe Vulcanite (CuTe): AB_oP4_59_a_b - CIF

665
 ;
# CIF f i l e _journal_volume 9
_ j o u r n a l _ y e a r 1956
data_findsym−output _ j o u r n a l _ p a g e _ f i r s t 889
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ p a g e _ l a s t 895
_publ_Section_title
_chemical_name_mineral ’ Vulcanite ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’Cu Te ’ The c r y s t a l s t r u c t u r e o f c y a n o g e n c h l o r i d e
;
loop_
_publ_author_name # Found i n Wyckoff , V o l . I , p p . 173−174
’ Eugene N. Cameron ’
’ I a n M. T h r e a d g o l d ’ _ a f l o w _ p r o t o ’ ABC_oP6_59_a_a_a ’
_journal_name_full _ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 , z3 ’
; _aflow_params_values ’ 5.68 , 0.700704225352 , 1.01056338028 , 0.1499 , 0.4237 ,
American M i n e r a l o g i s t ,→ 0 . 6 2 5 5 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ j o u r n a l _ v o l u m e 46 _ a f l o w _ P e a r s o n ’ oP6 ’
_ j o u r n a l _ y e a r 1961
_ j o u r n a l _ p a g e _ f i r s t 258 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2ab 2a "
_ j o u r n a l _ p a g e _ l a s t 268 _symmetry_space_group_name_H−M " P m m n : 2 "
_publ_Section_title _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 59
;
V u l c a n i t e , a new c o p p e r t e l l u r i d e from C o l o r a d o , w i t h n o t e s on c e r t a i n _cell_length_a 5.68000
,→ a s s o c i a t e d m i n e r a l s _cell_length_b 3.98000
; _cell_length_c 5.74000
_cell_angle_alpha 90.00000
# Found i n AMS D a t a b a s e _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_ a f l o w _ p r o t o ’ AB_oP4_59_a_b ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 ’ loop_
_aflow_params_values ’ 3.15 , 1.29841269841 , 2.20634920635 , 0.051 , 0.277 ’ _space_group_symop_id
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _space_group_symop_operation_xyz
_ a f l o w _ P e a r s o n ’ oP4 ’ 1 x,y,z
2 x+1 / 2 , − y , − z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2ab 2a " 3 −x , y+1 / 2 , − z
_symmetry_space_group_name_H−M " P m m n : 2 " 4 −x+1 / 2 , − y+1 / 2 , z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 59 5 −x , − y , − z
6 −x+1 / 2 , y , z
_cell_length_a 3.15000 7 x , − y+1 / 2 , z
_cell_length_b 4.09000 8 x+1 / 2 , y+1 / 2 , − z
_cell_length_c 6.95000
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.00000 _atom_site_label
_cell_angle_gamma 90.00000 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_space_group_symop_id _atom_site_fract_x
_space_group_symop_operation_xyz _atom_site_fract_y
1 x,y,z _atom_site_fract_z
2 x+1 / 2 , − y , − z _atom_site_occupancy
3 −x , y+1 / 2 , − z C1 C 2 a 0.25000 0.25000 0.14990 1.00000
4 −x+1 / 2 , − y+1 / 2 , z Cl1 Cl 2 a 0.25000 0.25000 0.42370 1.00000
5 −x , − y , − z N1 N 2 a 0.25000 0.25000 0.62550 1.00000
6 −x+1 / 2 , y , z
7 x , − y+1 / 2 , z
8 x+1 / 2 , y+1 / 2 , − z CNCl: ABC_oP6_59_a_a_a - POSCAR

loop_ ABC_oP6_59_a_a_a & a , b / a , c / a , z1 , z2 , z3 −−p a r a m s=5 . 6 8 , 0 . 7 0 0 7 0 4 2 2 5 3 5 2 ,

_atom_site_label ,→ 1 . 0 1 0 5 6 3 3 8 0 2 8 , 0 . 1 4 9 9 , 0 . 4 2 3 7 , 0 . 6 2 5 5 & Pmmn D_{ 2h }^{ 13 } # 59
_atom_site_type_symbol ,→ ( a ^ 3 ) & oP6 & & CNCl & & R. B. H e i a r t and G. B. C a r p e n t e r , A c t a
_atom_site_symmetry_multiplicity ,→ C r y s t . 9 , 889−895 ( 1956 )
_atom_site_Wyckoff_label 1.0000000000000000
_atom_site_fract_x 5.68000000000000 0.00000000000000 0.00000000000000
_atom_site_fract_y 0.00000000000000 3.98000000000000 0.00000000000000
_atom_site_fract_z 0.00000000000000 0.00000000000000 5.74000000000000
_atom_site_occupancy C Cl N
Cu1 Cu 2 a 0.25000 0.25000 0.05100 1.00000 2 2 2
Te1 Te 2 b 0.25000 0.75000 0.27700 1.00000 Direct
0.25000000000000 0.25000000000000 0.14990000000000 C ( 2a )
0.75000000000000 0.75000000000000 0.85010000000000 C ( 2a )
Vulcanite (CuTe): AB_oP4_59_a_b - POSCAR 0.25000000000000 0.25000000000000 0.42370000000000 Cl ( 2a )
0.75000000000000 0.75000000000000 0.57630000000000 Cl ( 2a )
AB_oP4_59_a_b & a , b / a , c / a , z1 , z2 −−p a r a m s=3 . 1 5 , 1 . 2 9 8 4 1 2 6 9 8 4 1 , 0.25000000000000 0.25000000000000 0.62550000000000 N ( 2a )
,→ 2 . 2 0 6 3 4 9 2 0 6 3 5 , 0 . 0 5 1 , 0 . 2 7 7 & Pmmn D_{ 2h }^{ 13 } # 59 ( ab ) & 0.75000000000000 0.75000000000000 0.37450000000000 N ( 2a )
,→ oP4 & & CuTe & V u l c a n i t e & E . N . Cameron and I . M . T h r e a d g o l d ,
,→ Am. M i n e r a l . 46 , 258−268 ( 1961 )
β-TiCu3 (D0a ): A3B_oP8_59_bf_a - CIF
1.0000000000000000
3.15000000000000 0.00000000000000 0.00000000000000
0.00000000000000 4.09000000000000 0.00000000000000 # CIF f i l e
0.00000000000000 0.00000000000000 6.95000000000000
Cu Te data_findsym−output
2 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Direct
0.25000000000000 0.25000000000000 0.05100000000000 Cu ( 2a ) _ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a Cu3Ti ’
0.75000000000000 0.75000000000000 0.94900000000000 Cu ( 2a ) _ c h e m i c a l _ f o r m u l a _ s u m ’ T i Cu3 ’
0.25000000000000 0.75000000000000 0.27700000000000 Te ( 2b )
0.75000000000000 0.25000000000000 0.72300000000000 Te ( 2b ) loop_
_publ_author_name
’ N. K a r l s s o n ’
CNCl: ABC_oP6_59_a_a_a - CIF _journal_name_full
;
# CIF f i l e Journal of the I n s t i t u t e of Metals
;
data_findsym−output _ j o u r n a l _ v o l u m e 79
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ y e a r 1951
_ j o u r n a l _ p a g e _ f i r s t 391
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Cyanogen C h l o r i d e ’ _ j o u r n a l _ p a g e _ l a s t 391
_ c h e m i c a l _ f o r m u l a _ s u m ’C N Cl ’ _publ_Section_title
;
loop_ ~
_publ_author_name ;
’ R. B. H e i a r t ’
’ G. B. C a r p e n t e r ’ # Found i n P e a r s o n A l l o y s , p . 329−331
_journal_name_full
; _ a f l o w _ p r o t o ’ A3B_oP8_59_bf_a ’
Acta C r y s t a l l o g r a p h i c a _ a f l o w _ p a r a m s ’ a , b / a , c / a , z1 , z2 , x3 , z3 ’

666
_aflow_params_values ’ 5.162 , 0.842115459124 , 0.877760557923 , 0.67125 , 0.329 , _cell_angle_gamma 90.00000
,→ 0 . 5 0 5 , 0 . 1 7 4 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_a ’ loop_
_ a f l o w _ P e a r s o n ’ oP8 ’ _space_group_symop_id
_space_group_symop_operation_xyz
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2ab 2a " 1 x,y,z
_symmetry_space_group_name_H−M " P m m n : 2 " 2 x+1 / 2 , − y+1 / 2 , − z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 59 3 −x , y+1 / 2 , − z+1 / 2
4 −x+1 / 2 , − y , z+1 / 2
_cell_length_a 5.16200 5 −x , − y , − z
_cell_length_b 4.34700 6 −x+1 / 2 , y+1 / 2 , z
_cell_length_c 4.53100 7 x , − y+1 / 2 , z+1 / 2
_cell_angle_alpha 90.00000 8 x+1 / 2 , y , − z+1 / 2
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000 loop_
_atom_site_label
loop_ _atom_site_type_symbol
_space_group_symop_id _atom_site_symmetry_multiplicity
_space_group_symop_operation_xyz _atom_site_Wyckoff_label
1 x,y,z _atom_site_fract_x
2 x+1 / 2 , − y , − z _atom_site_fract_y
3 −x , y+1 / 2 , − z _atom_site_fract_z
4 −x+1 / 2 , − y+1 / 2 , z _atom_site_occupancy
5 −x , − y , − z Cd1 Cd 8 c 0.13600 0.07200 0.10800 1.00000
6 −x+1 / 2 , y , z Sb1 Sb 8 c 0.45600 0.11900 0.87200 1.00000
7 x , − y+1 / 2 , z
8 x+1 / 2 , y+1 / 2 , − z CdSb (Be ): AB_oP16_61_c_c - POSCAR
loop_
AB_oP16_61_c_c & a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 −−p a r a m s=6 . 4 7 1 ,
_atom_site_label
,→ 1 . 2 7 5 3 8 2 4 7 5 6 6 , 1 . 3 1 7 5 7 0 7 0 0 0 5 , 0 . 1 3 6 , 0 . 0 7 2 , 0 . 1 0 8 , 0 . 4 5 6 , 0 . 1 1 9 , 0 . 8 7 2
_atom_site_type_symbol
,→ & Pbca D_{ 2h }^{ 15 } # 61 ( c ^ 2 ) & oP16 & B_e & CdSb & & K.
_atom_site_symmetry_multiplicity
,→ E . Almin , A c t a Chem. S c a n d . 2 , 400−407 ( 1948 )
_atom_site_Wyckoff_label
1.0000000000000000
_atom_site_fract_x
6.47100000000000 0.00000000000000 0.00000000000000
_atom_site_fract_y
0.00000000000000 8.25300000000000 0.00000000000000
_atom_site_fract_z
0.00000000000000 0.00000000000000 8.52600000000000
_atom_site_occupancy
Cd Sb
Ti1 Ti 2 a 0.25000 0.25000 0.67125 1.00000
8 8
Cu1 Cu 2 b 0.25000 0.75000 0.32900 1.00000
Direct
Cu2 Cu 4 f 0.50500 0.25000 0.17400 1.00000
0.13600000000000 0.07200000000000 0.10800000000000 Cd ( 8c )
0.13600000000000 0.42800000000000 0.60800000000000 Cd ( 8c )
β-TiCu3 (D0a ): A3B_oP8_59_bf_a - POSCAR 0.36400000000000 0.57200000000000 0.10800000000000 Cd ( 8c )
0.36400000000000 0.92800000000000 0.60800000000000 Cd ( 8c )
A3B_oP8_59_bf_a & a , b / a , c / a , z1 , z2 , x3 , z3 −−p a r a m s=5 . 1 6 2 , 0 . 8 4 2 1 1 5 4 5 9 1 2 4 , 0.63600000000000 0.07200000000000 0.39200000000000 Cd ( 8c )
,→ 0 . 8 7 7 7 6 0 5 5 7 9 2 3 , 0 . 6 7 1 2 5 , 0 . 3 2 9 , 0 . 5 0 5 , 0 . 1 7 4 & Pmmn D_{ 2h }^{ 0.63600000000000 0.42800000000000 0.89200000000000 Cd ( 8c )
,→ 13 } # 59 ( a b f ) & oP8 & D0_a & TiCu3 & b e t a & N. K a r l s s o n , J . 0.86400000000000 0.57200000000000 0.39200000000000 Cd ( 8c )
,→ I n s t . M e t . 79 , 391 ( 1951 ) 0.86400000000000 0.92800000000000 0.89200000000000 Cd ( 8c )
1.0000000000000000 0.04400000000000 0.61900000000000 0.87200000000000 Sb ( 8c )
5.16200000000000 0.00000000000000 0.00000000000000 0.04400000000000 0.88100000000000 0.37200000000000 Sb ( 8c )
0.00000000000000 4.34700000000000 0.00000000000000 0.45600000000000 0.11900000000000 0.87200000000000 Sb ( 8c )
0.00000000000000 0.00000000000000 4.53100000000000 0.45600000000000 0.38100000000000 0.37200000000000 Sb ( 8c )
Cu Ti 0.54400000000000 0.61900000000000 0.62800000000000 Sb ( 8c )
6 2 0.54400000000000 0.88100000000000 0.12800000000000 Sb ( 8c )
Direct 0.95600000000000 0.11900000000000 0.62800000000000 Sb ( 8c )
0.25000000000000 0.75000000000000 0.32900000000000 Cu ( 2b ) 0.95600000000000 0.38100000000000 0.12800000000000 Sb ( 8c )
0.75000000000000 0.25000000000000 0.67100000000000 Cu ( 2b )
−0 . 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.17400000000000 Cu ( 4f ) Brookite (TiO2 , C21): A2B_oP24_61_2c_c - CIF
0.49500000000000 0.75000000000000 0.82600000000000 Cu ( 4f )
0.50500000000000 0.25000000000000 0.17400000000000 Cu ( 4f )
# CIF f i l e
1.00500000000000 0.75000000000000 0.82600000000000 Cu ( 4f )
0.25000000000000 0.25000000000000 0.67125138656800 Ti ( 2a )
data_findsym−output
0.75000000000000 0.75000000000000 0.32874861343200 Ti ( 2a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

CdSb (Be ): AB_oP16_61_c_c - CIF _chemical_name_mineral ’ Brookite ’

_ c h e m i c a l _ f o r m u l a _ s u m ’ T i O2 ’
# CIF f i l e
loop_
data_findsym−output _publ_author_name
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’ E . P . Meagher ’
’ G. A. Lager ’
_chemical_name_mineral ’ ’ _journal_name_full
_ c h e m i c a l _ f o r m u l a _ s u m ’Cd Sb ’ ;
Canadian M i n e r a l o g i s t
loop_ ;
_publ_author_name _ j o u r n a l _ v o l u m e 17
’ K a r l E r i k Almin ’ _ j o u r n a l _ y e a r 1979
_journal_name_full _ j o u r n a l _ p a g e _ f i r s t 77
; _ j o u r n a l _ p a g e _ l a s t 85
A c t a Chemica S c a n d i n a v i c a _publ_Section_title
; ;
_journal_volume 2 P o l y h e d r a l t h e r m a l e x p a n s i o n i n t h e TiO$_2$ p o l y m o r p h s ; r e f i n e m e n t o f
_ j o u r n a l _ y e a r 1948 ,→ t h e c r y s t a l s t r u c t u r e s o f r u t i l e and b r o o k i t e a t h i g h
_ j o u r n a l _ p a g e _ f i r s t 400 ,→ t e m p e r a t u r e
_ j o u r n a l _ p a g e _ l a s t 407 ;
_publ_Section_title
; _ a f l o w _ p r o t o ’ A2B_oP24_61_2c_c ’
The C r y s t a l S t r u c t u r e o f CdSb and ZnSb _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 ’
; _aflow_params_values ’ 9.174 , 0.375953782429 , 0.560061042075 , 0.0095 , 0.1491 ,
,→ 0 . 1 8 3 5 , 0 . 2 3 1 4 , 0 . 1 1 1 , 0 . 5 3 6 6 , 0 . 1 2 8 9 , 0 . 0 9 7 2 , 0 . 8 6 2 8 ’
_ a f l o w _ p r o t o ’ AB_oP16_61_c_c ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ C21 ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 ’ _ a f l o w _ P e a r s o n ’ oP24 ’
_aflow_params_values ’ 6.471 , 1.27538247566 , 1.31757070005 , 0.136 , 0.072 ,
,→ 0 . 1 0 8 , 0 . 4 5 6 , 0 . 1 1 9 , 0 . 8 7 2 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2ab "
_ a f l o w _ S t r u k t u r b e r i c h t ’ B_e ’ _symmetry_space_group_name_H−M " P b c a "
_ a f l o w _ P e a r s o n ’ oP16 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 61

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2ab " _cell_length_a 9.17400

_symmetry_space_group_name_H−M " P b c a " _cell_length_b 3.44900
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 61 _cell_length_c 5.13800
_cell_angle_alpha 90.00000
_cell_length_a 6.47100 _cell_angle_beta 90.00000
_cell_length_b 8.25300 _cell_angle_gamma 90.00000
_cell_length_c 8.52600
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.00000 _space_group_symop_id

667
_space_group_symop_operation_xyz _cell_length_a 11.28200
1 x,y,z _cell_length_b 3.82960
2 x+1 / 2 , − y+1 / 2 , − z _cell_length_c 11.22500
3 −x , y+1 / 2 , − z+1 / 2 _cell_angle_alpha 90.00000
4 −x+1 / 2 , − y , z+1 / 2 _cell_angle_beta 90.00000
5 −x , − y , − z _cell_angle_gamma 90.00000
6 −x+1 / 2 , y+1 / 2 , z
7 x , − y+1 / 2 , z+1 / 2 loop_
8 x+1 / 2 , y , − z+1 / 2 _space_group_symop_id
_space_group_symop_operation_xyz
loop_ 1 x,y,z
_atom_site_label 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_type_symbol 3 −x , y+1 / 2 , − z
_atom_site_symmetry_multiplicity 4 −x+1 / 2 , − y , z+1 / 2
_atom_site_Wyckoff_label 5 −x , − y , − z
_atom_site_fract_x 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_fract_y 7 x , − y+1 / 2 , z
_atom_site_fract_z 8 x+1 / 2 , y , − z+1 / 2
_atom_site_occupancy
O1 O 8 c 0.00950 0.14910 0.18350 1.00000 loop_
O2 O 8 c 0.23140 0.11100 0.53660 1.00000 _atom_site_label
Ti1 Ti 8 c 0.12890 0.09720 0.86280 1.00000 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
Brookite (TiO2 , C21): A2B_oP24_61_2c_c - POSCAR _atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
A2B_oP24_61_2c_c & a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 −−p a r a m s=9 . 1 7 4 ,
_atom_site_fract_z
,→ 0 . 3 7 5 9 5 3 7 8 2 4 2 9 , 0 . 5 6 0 0 6 1 0 4 2 0 7 5 , 0 . 0 0 9 5 , 0 . 1 4 9 1 , 0 . 1 8 3 5 , 0 . 2 3 1 4 , 0 . 1 1 1
_atom_site_occupancy
,→ , 0 . 5 3 6 6 , 0 . 1 2 8 9 , 0 . 0 9 7 2 , 0 . 8 6 2 8 & Pbca D_{ 2h }^{ 15 } # 61 ( c ^ 3 )
S1 S 4 c 0.29220 0.25000 0.19181 1.00000
,→ & oP24 & C21 & TiO2 & B r o o k i t e & E . P . Meagher and G. A. Lager ,
S2 S 4 c 0.45040 0.25000 0.87700 1.00000
,→ C a n . M i n e r a l . 17 , 77−85 ( 1979 )
S3 S 4 c 0.62460 0.25000 0.56110 1.00000
1.0000000000000000
Sb1 Sb 4 c −0.02937 0.25000 0.17398 1.00000
9.17400000000000 0.00000000000000 0.00000000000000
Sb2 Sb 4 c 0.64939 0.25000 −0.03603 1.00000
0.00000000000000 3.44900000000000 0.00000000000000
0.00000000000000 0.00000000000000 5.13800000000000
O Ti Stibnite (Sb2 S3 , D58 ): A3B2_oP20_62_3c_2c - POSCAR
16 8
Direct A3B2_oP20_62_3c_2c & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , z5 −−p a r a m s=
0.00950000000000 0.14910000000000 0.18350000000000 O ( 8c ) ,→ 1 1 . 2 8 2 , 0 . 3 3 9 4 4 3 3 6 1 1 0 6 , 0 . 9 9 4 9 4 7 7 0 4 3 0 8 , 0 . 2 9 2 2 , 0 . 1 9 1 8 1 , 0 . 4 5 0 4 ,
0.00950000000000 0.35090000000000 0.68350000000000 O ( 8c ) ,→ 0 . 8 7 7 , 0 . 6 2 4 6 , 0 . 5 6 1 1 , − 0 . 0 2 9 3 7 , 0 . 1 7 3 9 8 , 0 . 6 4 9 3 9 , − 0 . 0 3 6 0 3 & Pnma
0.49050000000000 0.64910000000000 0.18350000000000 O ( 8c ) ,→ D^{ 16 } _ { 2h } # 62 ( c ^ 5 ) & oP20 & D5_8 & Sb2S3 & S t i b n i t e &
0.49050000000000 0.85090000000000 0.68350000000000 O ( 8c ) ,→ A. Kyono and M. Kimata , Am. M i n e r a l . 89 , 932−940 ( 2004 )
0.50950000000000 0.14910000000000 0.31650000000000 O ( 8c ) 1.0000000000000000
0.50950000000000 0.35090000000000 0.81650000000000 O ( 8c ) 11.28200000000000 0.00000000000000 0.00000000000000
0.99050000000000 0.64910000000000 0.31650000000000 O ( 8c ) 0.00000000000000 3.82960000000000 0.00000000000000
0.99050000000000 0.85090000000000 0.81650000000000 O ( 8c ) 0.00000000000000 0.00000000000000 11.22500000000000
0.23140000000000 0.11100000000000 0.53660000000000 O ( 8c ) S Sb
0.23140000000000 0.38900000000000 0.03660000000000 O ( 8c ) 12 8
0.26860000000000 0.61100000000000 0.53660000000000 O ( 8c ) Direct
0.26860000000000 0.88900000000000 0.03660000000000 O ( 8c ) 0.20780000000000 0.75000000000000 0.69181000000000 S ( 4c )
0.73140000000000 0.11100000000000 0.96340000000000 O ( 8c ) 0.29220000000000 0.25000000000000 0.19181000000000 S ( 4c )
0.73140000000000 0.38900000000000 0.46340000000000 O ( 8c ) 0.70780000000000 0.75000000000000 0.80819000000000 S ( 4c )
0.76860000000000 0.61100000000000 0.96340000000000 O ( 8c ) 0.79220000000000 0.25000000000000 0.30819000000000 S ( 4c )
0.76860000000000 0.88900000000000 0.46340000000000 O ( 8c ) −0 . 0 4 9 6 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.62300000000000 S ( 4c )
0.12890000000000 0.09720000000000 0.86280000000000 Ti ( 8c ) 0.04960000000000 0.75000000000000 0.37700000000000 S ( 4c )
0.12890000000000 0.40280000000000 0.36280000000000 Ti ( 8c ) 0.45040000000000 0.25000000000000 0.87700000000000 S ( 4c )
0.37110000000000 0.59720000000000 0.86280000000000 Ti ( 8c ) 0.54960000000000 0.75000000000000 0.12300000000000 S ( 4c )
0.37110000000000 0.90280000000000 0.36280000000000 Ti ( 8c ) 0.12460000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 1 1 0 0 0 0 0 0 0 0 0 0 S ( 4c )
0.62890000000000 0.09720000000000 0.63720000000000 Ti ( 8c ) 0.37540000000000 0.75000000000000 0.43890000000000 S ( 4c )
0.62890000000000 0.40280000000000 0.13720000000000 Ti ( 8c ) 0.62460000000000 0.25000000000000 0.56110000000000 S ( 4c )
0.87110000000000 0.59720000000000 0.63720000000000 Ti ( 8c ) 0.87540000000000 0.75000000000000 0.06110000000000 S ( 4c )
0.87110000000000 0.90280000000000 0.13720000000000 Ti ( 8c ) −0 . 0 2 9 3 7 0 0 0 0 0 0 0 0 0 0.25000000000000 0.17398000000000 Sb ( 4c )
0.02937000000000 0.75000000000000 0.82602000000000 Sb ( 4c )
Stibnite (Sb2 S3 , D58 ): A3B2_oP20_62_3c_2c - CIF 0.47063000000000 0.25000000000000 0.32602000000000 Sb ( 4c )
0.52937000000000 0.75000000000000 0.67398000000000 Sb ( 4c )
0.14939000000000 0.25000000000000 0.53603000000000 Sb ( 4c )
# CIF f i l e
0.35061000000000 0.75000000000000 0.03603000000000 Sb ( 4c )
0.64939000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 6 0 3 0 0 0 0 0 0 0 0 0 Sb ( 4c )
data_findsym−output
0.85061000000000 0.75000000000000 0.46397000000000 Sb ( 4c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

_chemical_name_mineral ’ S t i b n i t e ’ CaTiO3 Pnma Perovskite: AB3C_oP20_62_c_cd_a - CIF

_ c h e m i c a l _ f o r m u l a _ s u m ’ Sb2 S3 ’
# CIF f i l e
loop_
_publ_author_name data_findsym−output
’ A t s u s h i Kyono ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ M i t s u y o s h i Kimata ’
_journal_name_full _chemical_name_mineral ’ Orthorhombic Perovskite ’
; _ c h e m i c a l _ f o r m u l a _ s u m ’ Ca T i O3 ’
American M i n e r a l o g i s t
; loop_
_ j o u r n a l _ v o l u m e 89 _publ_author_name
_ j o u r n a l _ y e a r 2004 ’ T a k a m i t s u Yamanaka ’
_ j o u r n a l _ p a g e _ f i r s t 932 ’ Noriyuki Hirai ’
_ j o u r n a l _ p a g e _ l a s t 940 ’ Y u t a k a Komatsu ’
_publ_Section_title _journal_name_full
; ;
S t r u c t u r a l v a r i a t i o n s i n d u c e d by d i f f e r e n c e o f t h e i n e r t p a i r e f f e c t i n American M i n e r a l o g i s t
,→ t h e s t i b n i t e − b i s m u t h i n i t e s o l i d s o l u t i o n s e r i e s ( Sb , Bi ) ;
,→ $_2$S$_3$ _ j o u r n a l _ v o l u m e 87
; _ j o u r n a l _ y e a r 2002
_ j o u r n a l _ p a g e _ f i r s t 1183
# Found i n AMS D a t a b a s e _ j o u r n a l _ p a g e _ l a s t 1189
_publ_Section_title
_ a f l o w _ p r o t o ’ A3B2_oP20_62_3c_2c ’ ;
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , z5 ’ S t r u c t u r e c h a n g e o f Ca$_ { 1−x } $Sr$_x$TiO$_3$ p e r o v s k i t e w i t h c o m p o s i t i o n
_aflow_params_values ’ 11.282 , 0.339443361106 , 0.994947704308 , 0.2922 , ,→ and p r e s s u r e
,→ 0 . 1 9 1 8 1 , 0 . 4 5 0 4 , 0 . 8 7 7 , 0 . 6 2 4 6 , 0 . 5 6 1 1 , − 0 . 0 2 9 3 7 , 0 . 1 7 3 9 8 , 0 . 6 4 9 3 9 , − ;
,→ 0 . 0 3 6 0 3 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D5_8 ’ # Found i n AMS D a t a b a s e
_ a f l o w _ P e a r s o n ’ oP20 ’
_ a f l o w _ p r o t o ’ AB3C_oP20_62_c_cd_a ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n " _ a f l o w _ p a r a m s ’ a , b / a , c / a , x2 , z2 , x3 , z3 , x4 , y4 , z4 ’
_symmetry_space_group_name_H−M " P n m a " _aflow_params_values ’ 5.4224 , 1.41099881971 , 0.996661994689 , 0.4877 ,− 0.0084
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 ,→ , 0 . 0 3 1 3 , 0 . 0 5 8 6 , 0 . 2 8 8 , 0 . 5 3 7 , 0 . 2 1 3 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’

668
_ a f l o w _ P e a r s o n ’ oP20 ’
_ a f l o w _ p r o t o ’ A4B_oP20_62_2cd_c ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n " _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4 ’
_symmetry_space_group_name_H−M " P n m a " _aflow_params_values ’ 5.464 , 0.810395314788 , 1.36749633968 , 0.22451 , 0.65626
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 ,→ , 0 . 5 5 8 0 1 , 0 . 6 4 6 6 , 0 . 0 5 1 3 1 , 0 . 3 6 3 6 2 , 0 . 1 3 0 7 9 , 0 . 0 5 7 9 , 0 . 0 6 5 4 3 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_length_a 5.42240 _ a f l o w _ P e a r s o n ’ oP20 ’
_cell_length_b 7.65100
_cell_length_c 5.40430 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n "
_cell_angle_alpha 90.00000 _symmetry_space_group_name_H−M " P n m a "
_cell_angle_beta 90.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62
_cell_angle_gamma 90.00000
_cell_length_a 5.46400
loop_ _cell_length_b 4.42800
_space_group_symop_id _cell_length_c 7.47200
_space_group_symop_operation_xyz _cell_angle_alpha 90.00000
1 x,y,z _cell_angle_beta 90.00000
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _cell_angle_gamma 90.00000
3 −x , y+1 / 2 , − z
4 −x+1 / 2 , − y , z+1 / 2 loop_
5 −x , − y , − z _space_group_symop_id
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 _space_group_symop_operation_xyz
7 x , − y+1 / 2 , z 1 x,y,z
8 x+1 / 2 , y , − z+1 / 2 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
3 −x , y+1 / 2 , − z
loop_ 4 −x+1 / 2 , − y , z+1 / 2
_atom_site_label 5 −x , − y , − z
_atom_site_type_symbol 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_symmetry_multiplicity 7 x , − y+1 / 2 , z
_atom_site_Wyckoff_label 8 x+1 / 2 , y , − z+1 / 2
_atom_site_fract_x
_atom_site_fract_y loop_
_atom_site_fract_z _atom_site_label
_atom_site_occupancy _atom_site_type_symbol
Ti1 Ti 4 a 0.00000 0.00000 0.00000 1.00000 _atom_site_symmetry_multiplicity
Ca1 Ca 4 c 0.48770 0.25000 −0.00840 1.00000 _atom_site_Wyckoff_label
O1 O 4 c 0.03130 0.25000 0.05860 1.00000 _atom_site_fract_x
O2 O 8 d 0.28800 0.53700 0.21300 1.00000 _atom_site_fract_y
_atom_site_fract_z
CaTiO3 Pnma Perovskite: AB3C_oP20_62_c_cd_a - POSCAR _atom_site_occupancy
B1 B 4 c 0.22451 0.25000 0.65626 1.00000
B2 B 4 c 0.55801 0.25000 0.64660 1.00000
AB3C_oP20_62_c_cd_a & a , b / a , c / a , x2 , z2 , x3 , z3 , x4 , y4 , z4 −−p a r a m s=5 . 4 2 2 4 ,
Mg1 Mg 4 c 0.05131 0.25000 0.36362 1.00000
,→ 1 . 4 1 0 9 9 8 8 1 9 7 1 , 0 . 9 9 6 6 6 1 9 9 4 6 8 9 , 0 . 4 8 7 7 , − 0 . 0 0 8 4 , 0 . 0 3 1 3 , 0 . 0 5 8 6 , 0 . 2 8 8
B3 B 8 d 0.13079 0.05790 0.06543 1.00000
,→ , 0 . 5 3 7 , 0 . 2 1 3 & Pnma D_{ 2h }^{ 16 } # 62 ( a c ^ 2d ) & oP20 & &
,→ CaTiO3 & o r t h r h o m b i c p e r o v s k i t e & T . Yamanaka , N. H i r a i and Y.
,→ Komatsu , Am. M i n e r a l . 87 , 1183−1189 ( 2002 ) MgB4 : A4B_oP20_62_2cd_c - POSCAR
1.0000000000000000
5.42240000000000 0.00000000000000 0.00000000000000 A4B_oP20_62_2cd_c & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , y4 , z4 −−p a r a m s=5 . 4 6 4 ,
0.00000000000000 7.65100000000000 0.00000000000000 ,→ 0 . 8 1 0 3 9 5 3 1 4 7 8 8 , 1 . 3 6 7 4 9 6 3 3 9 6 8 , 0 . 2 2 4 5 1 , 0 . 6 5 6 2 6 , 0 . 5 5 8 0 1 , 0 . 6 4 6 6 ,
0.00000000000000 0.00000000000000 5.40430000000000 ,→ 0 . 0 5 1 3 1 , 0 . 3 6 3 6 2 , 0 . 1 3 0 7 9 , 0 . 0 5 7 9 , 0 . 0 6 5 4 3 & Pnma D^{ 16 } _ { 2h }
Ca O Ti ,→ # 62 ( c ^ 3d ) & oP20 & & MgB4 & & R. N a s l a i n , A. G u e t t e and M.
4 12 4 ,→ B a r r a t , J . S o l i d S t a t e Chem. 8 , 68−85 ( 1973 )
Direct 1.0000000000000000
−0 . 0 1 2 3 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.50840000000000 Ca ( 4c ) 5.46400000000000 0.00000000000000 0.00000000000000
0.01230000000000 0.75000000000000 0.49160000000000 Ca ( 4c ) 0.00000000000000 4.42800000000000 0.00000000000000
0.48770000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 8 4 0 0 0 0 0 0 0 0 0 0 Ca ( 4c ) 0.00000000000000 0.00000000000000 7.47200000000000
0.51230000000000 0.75000000000000 0.00840000000000 Ca ( 4c ) B Mg
0.03130000000000 0.25000000000000 0.05860000000000 O ( 4c ) 16 4
−0 . 0 3 1 3 0 0 0 0 0 0 0 0 0 0 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 8 6 0 0 0 0 0 0 0 0 0 0 O ( 4c ) Direct
0.46870000000000 0.75000000000000 0.55860000000000 O ( 4c ) 0.22451000000000 0.25000000000000 0.65626000000000 B ( 4c )
0.53130000000000 0.25000000000000 0.44140000000000 O ( 4c ) 0.27549000000000 0.75000000000000 0.15626000000000 B ( 4c )
0.21200000000000 0.03700000000000 0.71300000000000 O ( 8d ) 0.72451000000000 0.25000000000000 0.84374000000000 B ( 4c )
0.21200000000000 0.46300000000000 0.71300000000000 O ( 8d ) 0.77549000000000 0.75000000000000 0.34374000000000 B ( 4c )
0.28800000000000 0.53700000000000 0.21300000000000 O ( 8d ) 0.05801000000000 0.25000000000000 0.85340000000000 B ( 4c )
0.28800000000000 0.96300000000000 0.21300000000000 O ( 8d ) −0 . 0 5 8 0 1 0 0 0 0 0 0 0 0 0 0.75000000000000 0.14660000000000 B ( 4c )
0.71200000000000 0.03700000000000 0.78700000000000 O ( 8d ) 0.44199000000000 0.75000000000000 0.35340000000000 B ( 4c )
0.71200000000000 0.46300000000000 0.78700000000000 O ( 8d ) 0.55801000000000 0.25000000000000 0.64660000000000 B ( 4c )
0 . 7 8 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 7 0 0 0 0 0 0 0 0 0 0 0 0.28700000000000 O ( 8d ) 0.13079000000000 0.05790000000000 0.06543000000000 B ( 8d )
0.78800000000000 0.53700000000000 0.28700000000000 O ( 8d ) 0.13079000000000 0.44210000000000 0.06543000000000 B ( 8d )
0.00000000000000 0.00000000000000 0.00000000000000 Ti ( 4a ) 0 . 3 6 9 2 1 0 0 0 0 0 0 0 0 0 −0 . 0 5 7 9 0 0 0 0 0 0 0 0 0 0 0.56543000000000 B ( 8d )
0.00000000000000 0.50000000000000 0.00000000000000 Ti ( 4a ) 0.36921000000000 0.55790000000000 0.56543000000000 B ( 8d )
0.50000000000000 0.00000000000000 0.50000000000000 Ti ( 4a ) 0.63079000000000 0.05790000000000 0.43457000000000 B ( 8d )
0.50000000000000 0.50000000000000 0.50000000000000 Ti ( 4a ) 0.63079000000000 0.44210000000000 0.43457000000000 B ( 8d )
0 . 8 6 9 2 1 0 0 0 0 0 0 0 0 0 −0 . 0 5 7 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 5 4 3 0 0 0 0 0 0 0 0 0 B ( 8d )
MgB4 : A4B_oP20_62_2cd_c - CIF 0.86921000000000 0 . 5 5 7 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 5 4 3 0 0 0 0 0 0 0 0 0 B ( 8d )
0.05131000000000 0.25000000000000 0.36362000000000 Mg ( 4c )
# CIF f i l e −0 . 0 5 1 3 1 0 0 0 0 0 0 0 0 0 0.75000000000000 0.63638000000000 Mg ( 4c )
0.44869000000000 0.75000000000000 0.86362000000000 Mg ( 4c )
data_findsym−output 0.55131000000000 0.25000000000000 0.13638000000000 Mg ( 4c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Chalcostibite (CuSbS2 , F56 ): AB2C_oP16_62_c_2c_c - CIF
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Magnesium t e t r a b o r i d e ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Mg B4 ’ # CIF f i l e

loop_ data_findsym−output
_publ_author_name _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ Roger N a s l a i n ’
’ Alain Guette ’ _chemical_name_mineral ’ C h a l c o s t i b i t e ’
’ Michel Barret ’ _ c h e m i c a l _ f o r m u l a _ s u m ’Cu Sb S2 ’
_journal_name_full
; loop_
Journal of Solid S t a t e Chemistry _publ_author_name
; ’ A t s u s h i Kyono ’
_journal_volume 8 ’ M i t s u y o s h i Kimata ’
_ j o u r n a l _ y e a r 1973 _journal_name_full
_ j o u r n a l _ p a g e _ f i r s t 68 ;
_ j o u r n a l _ p a g e _ l a s t 85 American M i n e r a l o g i s t
_publ_Section_title ;
; _ j o u r n a l _ v o l u m e 90
S u r l e d i b o r u r e e t l e t \ ’ { e } t r a b o r u r e de magn \ ’ { e } s i u m . C o n s i d \ ’ { e } _ j o u r n a l _ y e a r 2005
,→ r a t i o n s c r i s t a l l o c h i m i q u e s s u r l e s t \ ’ { e } t r a b o r u r e s _ j o u r n a l _ p a g e _ f i r s t 162
; _ j o u r n a l _ p a g e _ l a s t 165
_publ_Section_title
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / ;
,→ s d _ 1 9 0 6 9 9 3

669
 C r y s t a l s t r u c t u r e s o f c h a l c o s t i b i t e ( CuSbS$_2$ ) and e m p l e c t i t e ( ;
,→ CuBiS$_2$ ) : S t r u c t u r a l r e l a t i o n s h i p o f s t e r e o c h e m i c a l a c t i v i t y
,→ b e t w e e n c h a l c o s t i b i t e and e m p l e c t i t e _ a f l o w _ p r o t o ’ A2B_oP12_62_2c_c ’
; _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 ’
_aflow_params_values ’ 4.918 , 0.7600650671 , 1.44550630338 , 0.038 , 0.282 , 0.674
_ a f l o w _ p r o t o ’ AB2C_oP16_62_c_2c_c ’ ,→ , 0 . 5 6 2 , 0 . 2 0 2 , 0 . 6 1 1 ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ C37 ’
_aflow_params_values ’ 6.018 , 0.630741110003 , 2.4086075108 , 0.2522 , 0.8276 , _ a f l o w _ P e a r s o n ’ oP12 ’
,→ 0 . 6 2 2 1 , 0 . 0 9 5 , 0 . 8 7 0 6 , 0 . 8 2 4 4 , 0 . 2 2 6 , 0 . 0 6 3 3 3 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ F5_6 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n "
_ a f l o w _ P e a r s o n ’ oP16 ’ _symmetry_space_group_name_H−M " P n m a "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n "
_symmetry_space_group_name_H−M " P n m a " _cell_length_a 4.91800
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 _cell_length_b 3.73800
_cell_length_c 7.10900
_cell_length_a 6.01800 _cell_angle_alpha 90.00000
_cell_length_b 3.79580 _cell_angle_beta 90.00000
_cell_length_c 14.49500 _cell_angle_gamma 90.00000
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 loop_
_cell_angle_gamma 90.00000 _space_group_symop_id
_space_group_symop_operation_xyz
loop_ 1 x,y,z
_space_group_symop_id 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_space_group_symop_operation_xyz 3 −x , y+1 / 2 , − z
1 x,y,z 4 −x+1 / 2 , − y , z+1 / 2
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 5 −x , − y , − z
3 −x , y+1 / 2 , − z 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
4 −x+1 / 2 , − y , z+1 / 2 7 x , − y+1 / 2 , z
5 −x , − y , − z 8 x+1 / 2 , y , − z+1 / 2
6 −x+1 / 2 , y+1 / 2 , z+1 / 2
7 x , − y+1 / 2 , z loop_
8 x+1 / 2 , y , − z+1 / 2 _atom_site_label
_atom_site_type_symbol
loop_ _atom_site_symmetry_multiplicity
_atom_site_label _atom_site_Wyckoff_label
_atom_site_type_symbol _atom_site_fract_x
_atom_site_symmetry_multiplicity _atom_site_fract_y
_atom_site_Wyckoff_label _atom_site_fract_z
_atom_site_fract_x _atom_site_occupancy
_atom_site_fract_y Co1 Co 4 c 0.03800 0.25000 0.28200 1.00000
_atom_site_fract_z Co2 Co 4 c 0.67400 0.25000 0.56200 1.00000
_atom_site_occupancy Si1 Si 4 c 0.20200 0.25000 0.61100 1.00000
Cu1 Cu 4 c 0.25220 0.25000 0.82760 1.00000
S1 S 4 c 0.62210 0.25000 0.09500 1.00000 Co2 Si (C37): A2B_oP12_62_2c_c - POSCAR
S2 S 4 c 0.87060 0.25000 0.82440 1.00000
Sb1 Sb 4 c 0.22600 0.25000 0.06333 1.00000
A2B_oP12_62_2c_c & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 −−p a r a m s=4 . 9 1 8 ,
,→ 0 . 7 6 0 0 6 5 0 6 7 1 , 1 . 4 4 5 5 0 6 3 0 3 3 8 , 0 . 0 3 8 , 0 . 2 8 2 , 0 . 6 7 4 , 0 . 5 6 2 , 0 . 2 0 2 , 0 . 6 1 1
Chalcostibite (CuSbS2 , F56 ): AB2C_oP16_62_c_2c_c - POSCAR ,→ & Pnma D_{ 2h }^{ 16 } # 62 ( c ^ 3 ) & oP12 & C37 & Co2Si & & S .
,→ G e l l e r and V. M. W o l o n t i s , A c t a C r y s t . 8 , 83−87 ( 1955 )
AB2C_oP16_62_c_2c_c & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 −−p a r a m s=6 . 0 1 8 , 1.0000000000000000
,→ 0 . 6 3 0 7 4 1 1 1 0 0 0 3 , 2 . 4 0 8 6 0 7 5 1 0 8 , 0 . 2 5 2 2 , 0 . 8 2 7 6 , 0 . 6 2 2 1 , 0 . 0 9 5 , 0 . 8 7 0 6 , 4.91800000000000 0.00000000000000 0.00000000000000
,→ 0 . 8 2 4 4 , 0 . 2 2 6 , 0 . 0 6 3 3 3 & Pnma D_{ 2h }^{ 16 } # 62 ( c ^ 4 ) & oP16 & 0.00000000000000 3.73800000000000 0.00000000000000
,→ F5_6 & CuSbS2 & C h a l c o s t i b i t e & A. Kyono and M. Kimata , Am. 0.00000000000000 0.00000000000000 7.10900000000000
,→ M i n e r a l . 90 , 162−165 ( 2005 ) Co Si
1.0000000000000000 8 4
6.01800000000000 0.00000000000000 0.00000000000000 Direct
0.00000000000000 3.79580000000000 0.00000000000000 0.03800000000000 0.25000000000000 0.28200000000000 Co ( 4c )
0.00000000000000 0.00000000000000 14.49500000000000 −0 . 0 3 8 0 0 0 0 0 0 0 0 0 0 0 0.75000000000000 0.71800000000000 Co ( 4c )
Cu S Sb 0.46200000000000 0.75000000000000 0.78200000000000 Co ( 4c )
4 8 4 0.53800000000000 0.25000000000000 0.21800000000000 Co ( 4c )
Direct 0.17400000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 2 0 0 0 0 0 0 0 0 0 0 0 Co ( 4c )
0.24780000000000 0.75000000000000 0.32760000000000 Cu ( 4c ) 0.32600000000000 0.75000000000000 0.43800000000000 Co ( 4c )
0.25220000000000 0.25000000000000 0.82760000000000 Cu ( 4c ) 0.67400000000000 0.25000000000000 0.56200000000000 Co ( 4c )
0.74780000000000 0.75000000000000 0.17240000000000 Cu ( 4c ) 0.82600000000000 0.75000000000000 0.06200000000000 Co ( 4c )
0.75220000000000 0.25000000000000 0.67240000000000 Cu ( 4c ) 0.20200000000000 0.25000000000000 0.61100000000000 Si ( 4c )
0.12210000000000 0.25000000000000 0.40500000000000 S ( 4c ) 0.29800000000000 0.75000000000000 0.11100000000000 Si ( 4c )
0.37790000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 5 0 0 0 0 0 0 0 0 0 0 0 S ( 4c ) 0.70200000000000 0.25000000000000 0.88900000000000 Si ( 4c )
0.62210000000000 0.25000000000000 0.09500000000000 S ( 4c ) 0.79800000000000 0.75000000000000 0.38900000000000 Si ( 4c )
0.87790000000000 0.75000000000000 0.59500000000000 S ( 4c )
0.12940000000000 0.75000000000000 0.17560000000000 S ( 4c ) HgCl2 (C25): A2B_oP12_62_2c_c - CIF
0.37060000000000 0.25000000000000 0.67560000000000 S ( 4c )
0.62940000000000 0.75000000000000 0.32440000000000 S ( 4c )
# CIF f i l e
0.87060000000000 0.25000000000000 0.82440000000000 S ( 4c )
0.22600000000000 0.25000000000000 0.06333000000000 Sb ( 4c )
data_findsym−output
0.27400000000000 0.75000000000000 0.56333000000000 Sb ( 4c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.72600000000000 0.25000000000000 0.43667000000000 Sb ( 4c )
0.77400000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 3 3 3 0 0 0 0 0 0 0 0 0 Sb ( 4c )
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Hg Cl2 ’
Co2 Si (C37): A2B_oP12_62_2c_c - CIF
loop_
# CIF f i l e _publ_author_name
’ H. Braekken ’
data_findsym−output ’W. S c h o l t e n ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _journal_name_full
;
_chemical_name_mineral ’ ’ Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s
_ c h e m i c a l _ f o r m u l a _ s u m ’ Co2 Si ’ ;
_ j o u r n a l _ v o l u m e 89
loop_ _ j o u r n a l _ y e a r 1934
_publ_author_name _ j o u r n a l _ p a g e _ f i r s t 448
’ S. Geller ’ _ j o u r n a l _ p a g e _ l a s t 455
’ V. M. W o l o n t i s ’ _publ_Section_title
_journal_name_full ;
; Die K r i s t a l l s t r u k t u r d e s Q u e c k s i l b e r c h l o r i d e HgCl$_2$
Acta C r y s t a l l o g r a p h i c a ;
;
_journal_volume 8 _ a f l o w _ p r o t o ’ A2B_oP12_62_2c_c ’
_ j o u r n a l _ y e a r 1955 _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 ’
_ j o u r n a l _ p a g e _ f i r s t 83 _aflow_params_values ’ 12.735 , 0.468237141735 , 0.339615233608 , 0.733 , 0.125 ,
_ j o u r n a l _ p a g e _ l a s t 87 ,→ 0 . 5 0 8 , 0 . 7 2 2 , 0 . 8 7 4 , 0 . 4 4 7 ’
_publ_Section_title _ a f l o w _ S t r u k t u r b e r i c h t ’ C25 ’
; _ a f l o w _ P e a r s o n ’ oP12 ’
The C r y s t a l S t r u c t u r e o f Co$_2$Si

670
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n " _cell_length_c 9.04520
_symmetry_space_group_name_H−M " P n m a " _cell_angle_alpha 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_length_a 12.73500
_cell_length_b 5.96300 loop_
_cell_length_c 4.32500 _space_group_symop_id
_cell_angle_alpha 90.00000 _space_group_symop_operation_xyz
_cell_angle_beta 90.00000 1 x,y,z
_cell_angle_gamma 90.00000 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
3 −x , y+1 / 2 , − z
loop_ 4 −x+1 / 2 , − y , z+1 / 2
_space_group_symop_id 5 −x , − y , − z
_space_group_symop_operation_xyz 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
1 x,y,z 7 x , − y+1 / 2 , z
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 8 x+1 / 2 , y , − z+1 / 2
3 −x , y+1 / 2 , − z
4 −x+1 / 2 , − y , z+1 / 2 loop_
5 −x , − y , − z _atom_site_label
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_type_symbol
7 x , − y+1 / 2 , z _atom_site_symmetry_multiplicity
8 x+1 / 2 , y , − z+1 / 2 _atom_site_Wyckoff_label
_atom_site_fract_x
loop_ _atom_site_fract_y
_atom_site_label _atom_site_fract_z
_atom_site_type_symbol _atom_site_occupancy
_atom_site_symmetry_multiplicity Cl1 Cl 4 c 0.12500 0.25000 0.42170 1.00000
_atom_site_Wyckoff_label Cl2 Cl 4 c 0.02020 0.25000 0.83700 1.00000
_atom_site_fract_x Pb1 Pb 4 c 0.23770 0.25000 0.09590 1.00000
_atom_site_fract_y
_atom_site_fract_z Cotunnite (PbCl2 , C23): A2B_oP12_62_2c_c - POSCAR
_atom_site_occupancy
Cl1 Cl 4 c 0.73300 0.25000 0.12500 1.00000
A2B_oP12_62_2c_c & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 −−p a r a m s=7 . 6 2 0 4 ,
Cl2 Cl 4 c 0.50800 0.25000 0.72200 1.00000
,→ 0 . 5 9 5 0 0 8 1 3 6 0 5 6 , 1 . 1 8 6 9 7 1 8 1 2 5 , 0 . 1 2 5 , 0 . 4 2 1 7 , 0 . 0 2 0 2 , 0 . 8 3 7 , 0 . 2 3 7 7 ,
Hg1 Hg 4 c 0.87400 0.25000 0.44700 1.00000
,→ 0 . 0 9 5 9 & Pnma D_{ 2h }^{ 16 } # 62 ( c ^ 3 ) & oP12 & C23 & PbCl2
,→ & C o t u n n i t e & R. L . S a s s , E . B. B r a c k e t t , and T . E . B r a c k e t t ,
HgCl2 (C25): A2B_oP12_62_2c_c - POSCAR ,→ J . P h y s . Chem. 67 , 2863−2864 ( 1963 )
1.0000000000000000
A2B_oP12_62_2c_c & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 −−p a r a m s=1 2 . 7 3 5 , 7.62040000000000 0.00000000000000 0.00000000000000
,→ 0 . 4 6 8 2 3 7 1 4 1 7 3 5 , 0 . 3 3 9 6 1 5 2 3 3 6 0 8 , 0 . 7 3 3 , 0 . 1 2 5 , 0 . 5 0 8 , 0 . 7 2 2 , 0 . 8 7 4 , 0.00000000000000 4.53420000000000 0.00000000000000
,→ 0 . 4 4 7 & Pnma D_{ 2h }^{ 16 } # 62 ( c ^ 3 ) & oP12 & C25 & HgCl2 & 0.00000000000000 0.00000000000000 9.04520000000000
,→ & H. B r a k k e n and W. S c h o l t e n , Z e i t s c h r i f t f \ " { u } r Cl Pb
,→ K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s 89 , 448−455 ( 1934 ) 8 4
,→ r o t a t e d t o Pnma s e t t i n g Direct
1.0000000000000000 0.12500000000000 0.25000000000000 0.42170000000000 Cl ( 4c )
12.73500000000000 0.00000000000000 0.00000000000000 0.37500000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 8 3 0 0 0 0 0 0 0 0 0 0 Cl ( 4c )
0.00000000000000 5.96300000000000 0.00000000000000 0.62500000000000 0.25000000000000 0.07830000000000 Cl ( 4c )
0.00000000000000 0.00000000000000 4.32500000000000 0.87500000000000 0.75000000000000 0.57830000000000 Cl ( 4c )
Cl Hg 0.02020000000000 0.25000000000000 0.83700000000000 Cl ( 4c )
8 4 −0 . 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0.75000000000000 0.16300000000000 Cl ( 4c )
Direct 0.47980000000000 0.75000000000000 0.33700000000000 Cl ( 4c )
0.23300000000000 0.25000000000000 0.37500000000000 Cl ( 4c ) 0.52020000000000 0.25000000000000 0.66300000000000 Cl ( 4c )
0.26700000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 Cl ( 4c ) 0.23770000000000 0.25000000000000 0.09590000000000 Pb ( 4c )
0.73300000000000 0.25000000000000 0.12500000000000 Cl ( 4c ) 0.26230000000000 0.75000000000000 0.59590000000000 Pb ( 4c )
0.76700000000000 0.75000000000000 0.62500000000000 Cl ( 4c ) 0.73770000000000 0.25000000000000 0.40410000000000 Pb ( 4c )
0.00800000000000 0.25000000000000 0.77800000000000 Cl ( 4c ) 0.76230000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 5 9 0 0 0 0 0 0 0 0 0 0 Pb ( 4c )
0.49200000000000 0.75000000000000 0.27800000000000 Cl ( 4c )
0.50800000000000 0.25000000000000 0.72200000000000 Cl ( 4c ) GeS (B16): AB_oP8_62_c_c - CIF
0.99200000000000 0.75000000000000 0.22200000000000 Cl ( 4c )
0.12600000000000 0.75000000000000 0.55300000000000 Hg ( 4c )
# CIF f i l e
0.37400000000000 0.25000000000000 0.05300000000000 Hg ( 4c )
0.62600000000000 0.75000000000000 0.94700000000000 Hg ( 4c )
data_findsym−output
0.87400000000000 0.25000000000000 0.44700000000000 Hg ( 4c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

Cotunnite (PbCl2 , C23): A2B_oP12_62_2c_c - CIF _chemical_name_mineral ’ ’

_ c h e m i c a l _ f o r m u l a _ s u m ’ Ge S ’
# CIF f i l e
loop_
data_findsym−output _publ_author_name
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’W. H. Z a c h a r i a s e n ’
_journal_name_full
_chemical_name_mineral ’ Cotunnite ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pb Cl2 ’ P h y s i c a l Review
;
loop_ _ j o u r n a l _ v o l u m e 40
_publ_author_name _ j o u r n a l _ y e a r 1932
’ Ronald L. Sass ’ _ j o u r n a l _ p a g e _ f i r s t 917
’ E . B. B r a c k e t t ’ _ j o u r n a l _ p a g e _ l a s t 922
’ T. E. Brackett ’ _publ_Section_title
_journal_name_full ;
; The C r y s t a l L a t t i c e o f Germano S u l p h i d e , GeS
Journal of Physical Chemistry ;
;
_ j o u r n a l _ v o l u m e 67 # Found i n AMS D a t a b a s e
_ j o u r n a l _ y e a r 1963
_ j o u r n a l _ p a g e _ f i r s t 2863 _ a f l o w _ p r o t o ’ AB_oP8_62_c_c ’
_ j o u r n a l _ p a g e _ l a s t 2864 _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 ’
_publ_Section_title _aflow_params_values ’ 10.42 , 0.349328214971 , 0.411708253359 , 0.375 , 0.333 ,
; ,→ 0 . 1 3 9 , 0 . 3 8 9 ’
The C r y s t a l S t r u c t u r e o f Lead C h l o r i d e _ a f l o w _ S t r u k t u r b e r i c h t ’ B16 ’
; _ a f l o w _ P e a r s o n ’ oP8 ’

_ a f l o w _ p r o t o ’ A2B_oP12_62_2c_c ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n "

_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 ’ _symmetry_space_group_name_H−M " P n m a "
_aflow_params_values ’ 7.6204 , 0.595008136056 , 1.1869718125 , 0.125 , 0.4217 , _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62
,→ 0 . 0 2 0 2 , 0 . 8 3 7 , 0 . 2 3 7 7 , 0 . 0 9 5 9 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ C23 ’ _cell_length_a 10.42000
_ a f l o w _ P e a r s o n ’ oP12 ’ _cell_length_b 3.64000
_cell_length_c 4.29000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n " _cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M " P n m a " _cell_angle_beta 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 _cell_angle_gamma 90.00000

_cell_length_a 7.62040 loop_

_cell_length_b 4.53420 _space_group_symop_id

671
_space_group_symop_operation_xyz _atom_site_symmetry_multiplicity
1 x,y,z _atom_site_Wyckoff_label
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _atom_site_fract_x
3 −x , y+1 / 2 , − z _atom_site_fract_y
4 −x+1 / 2 , − y , z+1 / 2 _atom_site_fract_z
5 −x , − y , − z _atom_site_occupancy
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 Mn1 Mn 4 c 0.00560 0.25000 0.19520 1.00000
7 x , − y+1 / 2 , z P1 P 4 c 0.18790 0.25000 0.56960 1.00000
8 x+1 / 2 , y , − z+1 / 2
MnP (B31): AB_oP8_62_c_c - POSCAR
loop_
_atom_site_label AB_oP8_62_c_c & a , b / a , c / a , x1 , z1 , x2 , z2 −−p a r a m s=5 . 2 4 1 6 0 , 0 . 6 0 6 7 2 3 1 3 7 9 7 3 ,
_atom_site_type_symbol ,→ 1 . 1 2 6 2 2 1 0 0 1 2 2 , 0 . 0 0 5 6 , 0 . 1 9 5 2 , 0 . 1 8 7 9 , 0 . 5 6 9 6 & Pnma D_{ 2h }^ 16
_atom_site_symmetry_multiplicity ,→ # 62 ( c ^ 2 ) & oP8 & B31 & MnP & & Helmer F j e l l v { \ a a } g and Arne
_atom_site_Wyckoff_label ,→ K j e k s h u s , A c t a Chemica S c a n d i n v a c a A 38 , 563−573 ( 1984 )
_atom_site_fract_x 1.0000000000000000
_atom_site_fract_y 5.24160000000000 0.00000000000000 0.00000000000000
_atom_site_fract_z 0.00000000000000 3.18020000000000 0.00000000000000
_atom_site_occupancy 0.00000000000000 0.00000000000000 5.90320000000000
Ge1 Ge 4 c 0.37500 0.25000 0.33300 1.00000 Mn P
S1 S 4 c 0.13900 0.25000 0.38900 1.00000 4 4
Direct
GeS (B16): AB_oP8_62_c_c - POSCAR 0.00560000000000 0.25000000000000 0.19520000000000 Mn ( 4c )
−0 . 0 0 5 6 0 0 0 0 0 0 0 0 0 0 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 9 5 2 0 0 0 0 0 0 0 0 0 0 Mn ( 4c )
AB_oP8_62_c_c & a , b / a , c / a , x1 , z1 , x2 , z2 −−p a r a m s=1 0 . 4 2 , 0 . 3 4 9 3 2 8 2 1 4 9 7 1 , 0.49440000000000 0.75000000000000 0.69520000000000 Mn ( 4c )
,→ 0 . 4 1 1 7 0 8 2 5 3 3 5 9 , 0 . 3 7 5 , 0 . 3 3 3 , 0 . 1 3 9 , 0 . 3 8 9 & Pnma D^{ 16 } _ { 2h } 0.50560000000000 0.25000000000000 0.30480000000000 Mn ( 4c )
,→ # 62 ( c ^ 2 ) & oP8 & B16 & GeS & & W. H. Z a c h a r i a s e n , P h y s . R e v . 0.18790000000000 0.25000000000000 0.56960000000000 P ( 4c )
,→ 40 , 917−922 ( 1932 ) −0 . 1 8 7 9 0 0 0 0 0 0 0 0 0 0 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 6 9 6 0 0 0 0 0 0 0 0 0 0 P ( 4c )
1.0000000000000000 0.31210000000000 0.75000000000000 0.06960000000000 P ( 4c )
10.42000000000000 0.00000000000000 0.00000000000000 0.68790000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 9 6 0 0 0 0 0 0 0 0 0 0 P ( 4c )
0.00000000000000 3.64000000000000 0.00000000000000
0.00000000000000 0.00000000000000 4.29000000000000 Cementite (Fe3 C, D011 ): AB3_oP16_62_c_cd - CIF
Ge S
4 4 # CIF f i l e
Direct
0.12500000000000 0.75000000000000 0.83300000000000 Ge ( 4c ) data_findsym−output
0.37500000000000 0.25000000000000 0.33300000000000 Ge ( 4c ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.62500000000000 0.75000000000000 0.66700000000000 Ge ( 4c )
0.87500000000000 0.25000000000000 0.16700000000000 Ge ( 4c ) _chemical_name_mineral ’ Cementite ’
0.13900000000000 0.25000000000000 0.38900000000000 S ( 4c ) _ c h e m i c a l _ f o r m u l a _ s u m ’ Fe3 C’
0.36100000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 1 1 0 0 0 0 0 0 0 0 0 0 0 S ( 4c )
0.63900000000000 0.25000000000000 1.11100000000000 S ( 4c ) loop_
0.86100000000000 0.75000000000000 0.61100000000000 S ( 4c ) _publ_author_name
’ F . H. H e r b s t e i n ’
MnP (B31): AB_oP8_62_c_c - CIF ’ J . Smuts ’
_journal_name_full
# CIF f i l e ;
Acta C r y s t a l l o g r a p h i c a
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ v o l u m e 17
_ j o u r n a l _ y e a r 1964
_chemical_name_mineral ’ ’ _ j o u r n a l _ p a g e _ f i r s t 1331
_ c h e m i c a l _ f o r m u l a _ s u m ’Mn P ’ _ j o u r n a l _ p a g e _ l a s t 1332
_publ_Section_title
loop_ ;
_publ_author_name C o m p a r i s o n o f X−ray and n e u t r o n − d i f f r a c t i o n r e f i n e m e n t s o f t h e
’ Helmer F j e l l v { \ a a }g ’ ,→ s t r u c t u r e o f c e m e n t i t e Fe$_3$C
’ Arne K j e k s h u s ’ ;
_journal_name_full
; # Found i n AMS D a t a b a s e
A c t a Chemica S c a n d i n v a c a A
; _ a f l o w _ p r o t o ’ AB3_oP16_62_c_cd ’
_ j o u r n a l _ v o l u m e 38 _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , y3 , z3 ’
_ j o u r n a l _ y e a r 1984 _aflow_params_values ’ 5.09 , 1.3257367387 , 0.888605108055 , 0.39 , 0.05 , 0.036 ,
_ j o u r n a l _ p a g e _ f i r s t 563 ,→ 0 . 8 5 2 , 0 . 1 8 6 , 0 . 0 6 3 , 0 . 3 2 8 ’
_ j o u r n a l _ p a g e _ l a s t 573 _ a f l o w _ S t r u k t u r b e r i c h t ’ D0_11 ’
_publ_Section_title _ a f l o w _ P e a r s o n ’ oP16 ’
;
M a g n e t i c and S t r u c t u r a l P r o p e r t i e s o f T r a n s i t i o n M e t a l S u b s t i t u t e d MnP. _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n "
,→ I . Mn$_{ 1−t } $Co$_t$P ( $ 0 . 0 0 <=t <= 0 . 3 0 $ ) . _symmetry_space_group_name_H−M " P n m a "
; _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62

_ a f l o w _ p r o t o ’ AB_oP8_62_c_c ’ _cell_length_a 5.09000

_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 ’ _cell_length_b 6.74800
_aflow_params_values ’ 5.24160 , 0.606723137973 , 1.12622100122 , 0.0056 , 0.1952 _cell_length_c 4.52300
,→ , 0 . 1 8 7 9 , 0 . 5 6 9 6 ’ _cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ B31 ’ _cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ oP8 ’ _cell_angle_gamma 90.00000

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n " loop_

_symmetry_space_group_name_H−M " P n m a " _space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 _space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 5.24160 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_cell_length_b 3.18020 3 −x , y+1 / 2 , − z
_cell_length_c 5.90320 4 −x+1 / 2 , − y , z+1 / 2
_cell_angle_alpha 90.00000 5 −x , − y , − z
_cell_angle_beta 90.00000 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
_cell_angle_gamma 90.00000 7 x , − y+1 / 2 , z
8 x+1 / 2 , y , − z+1 / 2
loop_
_space_group_symop_id loop_
_space_group_symop_operation_xyz _atom_site_label
1 x,y,z _atom_site_type_symbol
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _atom_site_symmetry_multiplicity
3 −x , y+1 / 2 , − z _atom_site_Wyckoff_label
4 −x+1 / 2 , − y , z+1 / 2 _atom_site_fract_x
5 −x , − y , − z _atom_site_fract_y
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_fract_z
7 x , − y+1 / 2 , z _atom_site_occupancy
8 x+1 / 2 , y , − z+1 / 2 C1 C 4 c 0.39000 0.25000 0.05000 1.00000
Fe1 Fe 4 c 0.03600 0.25000 0.85200 1.00000
loop_ Fe2 Fe 8 d 0.18600 0.06300 0.32800 1.00000
_atom_site_label
_atom_site_type_symbol Cementite (Fe3 C, D011 ): AB3_oP16_62_c_cd - POSCAR

672
 Cr4 Cr 8 d 0.05650 0.06420 0.81190 1.00000
AB3_oP16_62_c_cd & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , y3 , z3 −−p a r a m s=5 . 0 9 , Cr5 Cr 8 d 0.25090 0.06570 0.02180 1.00000
,→ 1 . 3 2 5 7 3 6 7 3 8 7 , 0 . 8 8 8 6 0 5 1 0 8 0 5 5 , 0 . 3 9 , 0 . 0 5 , 0 . 0 3 6 , 0 . 8 5 2 , 0 . 1 8 6 , 0 . 0 6 3 ,
,→ 0 . 3 2 8 & Pnma D^{ 16 } _ { 2h } # 62 ( c ^ 2d ) & oP16 & D0_11 & Fe3C
,→ & C e m e n t i t e & F . H. H e r b s t e i n and J . Smuts , A c t a C r y s t . 17 , C3 Cr7 (D101 ): A3B7_oP40_62_cd_3c2d - POSCAR
,→ 1331−1332 ( 1964 )
1.0000000000000000 A3B7_oP40_62_cd_3c2d & a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , y5 , z5 , x6 , y6 ,
5.09000000000000 0.00000000000000 0.00000000000000 ,→ z6 , x7 , y7 , z7 −−p a r a m s=4 . 5 2 6 , 1 . 5 4 8 8 2 8 9 8 8 0 7 , 2 . 6 8 2 7 2 2 0 5 0 3 8 , 0 . 4 5 9 4 ,
0.00000000000000 6.74800000000000 0.00000000000000 ,→ 0 . 5 6 2 9 , 0 . 0 5 7 9 , 0 . 6 2 6 1 , 0 . 2 5 0 1 , 0 . 2 0 6 3 , 0 . 2 6 1 9 , 0 . 4 1 6 5 , 0 . 0 2 8 8 , 0 . 0 2 9 1 ,
0.00000000000000 0.00000000000000 4.52300000000000 ,→ 0 . 3 4 2 8 , 0 . 0 5 6 5 , 0 . 0 6 4 2 , 0 . 8 1 1 9 , 0 . 2 5 0 9 , 0 . 0 6 5 7 , 0 . 0 2 1 8 & Pnma D
C Fe ,→ ^{ 16 } _ { 2h } # 62 ( c ^ 4d ^ 3 ) & oP40 & D10_1 & C3Cr7 & & M. A.
4 12 ,→ R o u a u l t , P . H e r p i n and M. R. F r u c h a r t , Ann. Chim. ( P a r i s ) 5 ,
Direct ,→ 461−470 ( 1970 )
0.11000000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 4 5 0 0 0 0 0 0 0 0 0 0 0 0 C ( 4c ) 1.0000000000000000
0.39000000000000 0.25000000000000 0.05000000000000 C ( 4c ) 4.52600000000000 0.00000000000000 0.00000000000000
0.61000000000000 0.75000000000000 0.95000000000000 C ( 4c ) 0.00000000000000 7.01000000000000 0.00000000000000
0.89000000000000 0.25000000000000 0.45000000000000 C ( 4c ) 0.00000000000000 0.00000000000000 12.14200000000000
0.03600000000000 0.25000000000000 0.85200000000000 Fe ( 4c ) C Cr
−0 . 0 3 6 0 0 0 0 0 0 0 0 0 0 0 0.75000000000000 0.14800000000000 Fe ( 4c ) 12 28
0.46400000000000 0.75000000000000 0.35200000000000 Fe ( 4c ) Direct
0.53600000000000 0.25000000000000 0.64800000000000 Fe ( 4c ) 0.04060000000000 0.75000000000000 0.06290000000000 C ( 4c )
0.18600000000000 0.06300000000000 0.32800000000000 Fe ( 8d ) 0.45940000000000 0.25000000000000 0.56290000000000 C ( 4c )
0.18600000000000 0.43700000000000 0.32800000000000 Fe ( 8d ) 0.54060000000000 0.75000000000000 0.43710000000000 C ( 4c )
0 . 3 1 4 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 3 0 0 0 0 0 0 0 0 0 0 0 0.82800000000000 Fe ( 8d ) 0.95940000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 2 9 0 0 0 0 0 0 0 0 0 0 C ( 4c )
0.31400000000000 0.56300000000000 0.82800000000000 Fe ( 8d ) 0.02880000000000 0.02910000000000 0.34280000000000 C ( 8d )
0.68600000000000 0.06300000000000 0.17200000000000 Fe ( 8d ) 0.02880000000000 0.47090000000000 0.34280000000000 C ( 8d )
0.68600000000000 0.43700000000000 0.17200000000000 Fe ( 8d ) 0 . 4 7 1 2 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 9 1 0 0 0 0 0 0 0 0 0 0 0.84280000000000 C ( 8d )
0.81400000000000 0.56300000000000 0.67200000000000 Fe ( 8d ) 0.47120000000000 0.52910000000000 0.84280000000000 C ( 8d )
0.81400000000000 0.93700000000000 0.67200000000000 Fe ( 8d ) 0.52880000000000 0.02910000000000 0.15720000000000 C ( 8d )
0.52880000000000 0.47090000000000 0.15720000000000 C ( 8d )
0.97120000000000 0.52910000000000 0.65720000000000 C ( 8d )
C3 Cr7 (D101 ): A3B7_oP40_62_cd_3c2d - CIF
0.97120000000000 0.97090000000000 0.65720000000000 C ( 8d )
0.05790000000000 0.25000000000000 0.62610000000000 Cr ( 4c )
# CIF f i l e
0.44210000000000 0.75000000000000 0.12610000000000 Cr ( 4c )
0.55790000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 2 6 1 0 0 0 0 0 0 0 0 0 0 Cr ( 4c )
data_findsym−output
0.94210000000000 0.75000000000000 0.37390000000000 Cr ( 4c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.24990000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 9 3 7 0 0 0 0 0 0 0 0 0 0 Cr ( 4c )
0.25010000000000 0.25000000000000 0.20630000000000 Cr ( 4c )
_chemical_name_mineral ’ ’
0.74990000000000 0.75000000000000 0.79370000000000 Cr ( 4c )
_ c h e m i c a l _ f o r m u l a _ s u m ’C3 Cr7 ’
0.75010000000000 0.25000000000000 0.29370000000000 Cr ( 4c )
0.23810000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 3 5 0 0 0 0 0 0 0 0 0 0 Cr ( 4c )
loop_
0.26190000000000 0.25000000000000 0.41650000000000 Cr ( 4c )
_publ_author_name
−0 . 2 6 1 9 0 0 0 0 0 0 0 0 0 0 0.75000000000000 0.58350000000000 Cr ( 4c )
’ M. A. R o u a u l t ’
0.76190000000000 0.25000000000000 1.08350000000000 Cr ( 4c )
’ P. Herpin ’
0.05650000000000 0.06420000000000 0.81190000000000 Cr ( 8d )
’ M. R. F r u c h a r t ’
0.05650000000000 0.43580000000000 0.81190000000000 Cr ( 8d )
_journal_name_full
0 . 4 4 3 5 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 4 2 0 0 0 0 0 0 0 0 0 0 1.31190000000000 Cr ( 8d )
;
0.44350000000000 0.56420000000000 1.31190000000000 Cr ( 8d )
A n n a l e s de Chimie ( P a r i s )
0.55650000000000 0 . 0 6 4 2 0 0 0 0 0 0 0 0 0 0 −0 . 3 1 1 9 0 0 0 0 0 0 0 0 0 0 Cr ( 8d )
;
0.55650000000000 0 . 4 3 5 8 0 0 0 0 0 0 0 0 0 0 −0 . 3 1 1 9 0 0 0 0 0 0 0 0 0 0 Cr ( 8d )
_journal_volume 5
0.94350000000000 0.56420000000000 0.18810000000000 Cr ( 8d )
_ j o u r n a l _ y e a r 1970
0.94350000000000 0.93580000000000 0.18810000000000 Cr ( 8d )
_ j o u r n a l _ p a g e _ f i r s t 461
0 . 2 4 9 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 5 7 0 0 0 0 0 0 0 0 0 0 0.52180000000000 Cr ( 8d )
_ j o u r n a l _ p a g e _ l a s t 470
0.24910000000000 0.56570000000000 0.52180000000000 Cr ( 8d )
_publ_Section_title
0.25090000000000 0.06570000000000 0.02180000000000 Cr ( 8d )
;
0.25090000000000 0.43430000000000 0.02180000000000 Cr ( 8d )
E t u d e C r i s t a l l o g r a p h i q u e d e s C a r b u r e s Cr$_7$C$_3$ e t Mn$_7$C$_3$
0.74910000000000 0.56570000000000 0.97820000000000 Cr ( 8d )
;
0.74910000000000 0.93430000000000 0.97820000000000 Cr ( 8d )
0.75090000000000 0.06570000000000 0.47820000000000 Cr ( 8d )
# Found i n P e a r s o n ’ s Handbook V o l . I I , p . 1873
0.75090000000000 0.43430000000000 0.47820000000000 Cr ( 8d )
_ a f l o w _ p r o t o ’ A3B7_oP40_62_cd_3c2d ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 , x3 , z3 , x4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 , x7 , y7 α-Np (Ac ): A_oP8_62_2c - CIF
,→ , z7 ’
_aflow_params_values ’ 4.526 , 1.54882898807 , 2.68272205038 , 0.4594 , 0.5629 , # CIF f i l e
,→ 0 . 0 5 7 9 , 0 . 6 2 6 1 , 0 . 2 5 0 1 , 0 . 2 0 6 3 , 0 . 2 6 1 9 , 0 . 4 1 6 5 , 0 . 0 2 8 8 , 0 . 0 2 9 1 , 0 . 3 4 2 8 ,
,→ 0 . 0 5 6 5 , 0 . 0 6 4 2 , 0 . 8 1 1 9 , 0 . 2 5 0 9 , 0 . 0 6 5 7 , 0 . 0 2 1 8 ’ data_findsym−output
_ a f l o w _ S t r u k t u r b e r i c h t ’ D10_1 ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ a f l o w _ P e a r s o n ’ oP40 ’
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a Np ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n " _ c h e m i c a l _ f o r m u l a _ s u m ’Np ’
_symmetry_space_group_name_H−M " P n m a "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 loop_
_publ_author_name
_cell_length_a 4.52600 ’W. H. Z a c h a r i a s e n ’
_cell_length_b 7.01000 _journal_name_full
_cell_length_c 12.14200 ;
_cell_angle_alpha 90.00000 Acta C r y s t a l l o g r a p h i c a
_cell_angle_beta 90.00000 ;
_cell_angle_gamma 90.00000 _journal_volume 5
_ j o u r n a l _ y e a r 1952
loop_ _ j o u r n a l _ p a g e _ f i r s t 660
_space_group_symop_id _ j o u r n a l _ p a g e _ l a s t 664
_space_group_symop_operation_xyz _publ_Section_title
1 x,y,z ;
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 C r y s t a l c h e m i c a l s t u d i e s o f t h e 5 f − s e r i e s o f e l e m e n t s . X V I I . The
3 −x , y+1 / 2 , − z ,→ c r y s t a l s t r u c t u r e o f n e p t u n i u m m e t a l
4 −x+1 / 2 , − y , z+1 / 2 ;
5 −x , − y , − z
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 # Found i n Donohue , p p . 151−153
7 x , − y+1 / 2 , z
8 x+1 / 2 , y , − z+1 / 2 _ a f l o w _ p r o t o ’ A_oP8_62_2c ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 ’
loop_ _aflow_params_values ’ 6.663 , 0.708839861924 , 0.73345339937 , 0.464 , 0.292 ,
_atom_site_label ,→ 0 . 1 8 1 , 0 . 6 5 8 ’
_atom_site_type_symbol _ a f l o w _ S t r u k t u r b e r i c h t ’ A_c ’
_atom_site_symmetry_multiplicity _ a f l o w _ P e a r s o n ’ oP8 ’
_atom_site_Wyckoff_label
_atom_site_fract_x _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n "
_atom_site_fract_y _symmetry_space_group_name_H−M " P n m a "
_atom_site_fract_z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62
_atom_site_occupancy
C1 C 4 c 0.45940 0.25000 0.56290 1.00000 _cell_length_a 6.66300
Cr1 Cr 4 c 0.05790 0.25000 0.62610 1.00000 _cell_length_b 4.72300
Cr2 Cr 4 c 0.25010 0.25000 0.20630 1.00000 _cell_length_c 4.88700
Cr3 Cr 4 c 0.26190 0.25000 0.41650 1.00000 _cell_angle_alpha 90.00000
C2 C 8 d 0.02880 0.02910 0.34280 1.00000 _cell_angle_beta 90.00000

673
_cell_angle_gamma 90.00000 8 x+1 / 2 , y , − z+1 / 2

loop_ loop_
_space_group_symop_id _atom_site_label
_space_group_symop_operation_xyz _atom_site_type_symbol
1 x,y,z _atom_site_symmetry_multiplicity
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _atom_site_Wyckoff_label
3 −x , y+1 / 2 , − z _atom_site_fract_x
4 −x+1 / 2 , − y , z+1 / 2 _atom_site_fract_y
5 −x , − y , − z _atom_site_fract_z
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_occupancy
7 x , − y+1 / 2 , z B1 B 4 c 0.12500 0.25000 0.69000 1.00000
8 x+1 / 2 , y , − z+1 / 2 Fe1 Fe 4 c −0.18000 0.25000 0.12500 1.00000

loop_ FeB (B27): AB_oP8_62_c_c - POSCAR

_atom_site_label
_atom_site_type_symbol
AB_oP8_62_c_c & a , b / a , c / a , x1 , z1 , x2 , z2 −−p a r a m s=5 . 4 9 5 , 0 . 5 3 6 1 2 3 7 4 8 8 6 3 ,
_atom_site_symmetry_multiplicity
,→ 0 . 7 3 7 5 7 9 6 1 7 8 3 4 , 0 . 1 2 5 , 0 . 6 9 , − 0 . 1 8 , 0 . 1 2 5 & Pnma D^{ 16 } _ { 2h } #
_atom_site_Wyckoff_label
,→ 62 ( c ^ 2 ) & oP8 & B27 & FeB & & S . B. H e n d r i c k s and P . R.
_atom_site_fract_x
,→ K o s t i n g , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e − C r y s t a l l i n e
_atom_site_fract_y
,→ M a t e r i a l s 74 , 511−533 ( 1930 )
_atom_site_fract_z
1.0000000000000000
_atom_site_occupancy
5.49500000000000 0.00000000000000 0.00000000000000
Np1 Np 4 c 0.46400 0.25000 0.29200 1.00000
0.00000000000000 2.94600000000000 0.00000000000000
Np2 Np 4 c 0.18100 0.25000 0.65800 1.00000
0.00000000000000 0.00000000000000 4.05300000000000
B Fe
α-Np (Ac ): A_oP8_62_2c - POSCAR 4 4
Direct
A_oP8_62_2c & a , b / a , c / a , x1 , z1 , x2 , z2 −−p a r a m s=6 . 6 6 3 , 0 . 7 0 8 8 3 9 8 6 1 9 2 4 , 0.12500000000000 0.25000000000000 0.69000000000000 B ( 4c )
,→ 0 . 7 3 3 4 5 3 3 9 9 3 7 , 0 . 4 6 4 , 0 . 2 9 2 , 0 . 1 8 1 , 0 . 6 5 8 & Pnma D^{ 16 } _ { 2h } # 0.37500000000000 0.75000000000000 0.19000000000000 B ( 4c )
,→ 62 ( c ^ 2 ) & oP8 & A_c & Np & a l p h a & W. H. Z a c h a r i a s e n , A c t a 0.62500000000000 0.25000000000000 0.81000000000000 B ( 4c )
,→ C r y s t . 5 , 660−664 ( 1952 ) 0.87500000000000 0.75000000000000 0.31000000000000 B ( 4c )
1.0000000000000000 −0 . 1 8 0 0 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.12500000000000 Fe ( 4c )
6.66300000000000 0.00000000000000 0.00000000000000 0.18000000000000 0.75000000000000 0.87500000000000 Fe ( 4c )
0.00000000000000 4.72300000000000 0.00000000000000 0.32000000000000 0.25000000000000 0.37500000000000 Fe ( 4c )
0.00000000000000 0.00000000000000 4.88700000000000 0.68000000000000 0.75000000000000 0.62500000000000 Fe ( 4c )
Np
8 SnS (B29): AB_oP8_62_c_c - CIF
Direct
0.46400000000000 0.25000000000000 0.29200000000000 Np ( 4c )
# CIF f i l e
0.03600000000000 0.75000000000000 0.79200000000000 Np ( 4c )
0.53600000000000 0.75000000000000 0.70800000000000 Np ( 4c )
data_findsym−output
0.96400000000000 0.25000000000000 0.20800000000000 Np ( 4c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.18100000000000 0.25000000000000 0.65800000000000 Np ( 4c )
0.31900000000000 0.75000000000000 0.15800000000000 Np ( 4c )
_chemical_name_mineral ’ ’
0.81900000000000 0.75000000000000 0.34200000000000 Np ( 4c )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Sn S ’
0.68100000000000 0.25000000000000 0.84200000000000 Np ( 4c )
loop_
FeB (B27): AB_oP8_62_c_c - CIF _publ_author_name
’ S y l v i e Del B u c c h i a ’
# CIF f i l e ’ J e a n − C l a u d e Jumas ’
’ M a u r i c e Maurin ’
data_findsym−output _journal_name_full
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;
Acta C r y s t a l l o g r a p h i c a B
_chemical_name_mineral ’ I r o n Boride ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe B’ _ j o u r n a l _ v o l u m e 37
_ j o u r n a l _ y e a r 1981
loop_ _ j o u r n a l _ p a g e _ f i r s t 1903
_publ_author_name _ j o u r n a l _ p a g e _ l a s t 1905
’ S t e r l i n g B. H e n d r i c k s ’ _publ_Section_title
’ P e t e r R. K o s t i n g ’ ;
_journal_name_full C o n t r i b u t i o n \ ‘ { a } l ’ \ ’ { e } t u d e de compos \ ’ { e } s s u l f u r \ ’ { e } s d ’ \ ’ { e } t a i n
; ,→ ( I I ) : a f f i n e m e n t de l a s t r u c t u r e de SnS
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s ;
;
_ j o u r n a l _ v o l u m e 74 _ a f l o w _ p r o t o ’ AB_oP8_62_c_c ’
_ j o u r n a l _ y e a r 1930 _ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 ’
_ j o u r n a l _ p a g e _ f i r s t 511 _aflow_params_values ’ 11.18 , 0.356171735242 , 0.387209302326 , 0.3507 , 0.0201 ,
_ j o u r n a l _ p a g e _ l a s t 533 ,→ 0 . 6 1 9 3 7 , 0 . 3 8 0 6 ’
_publ_Section_title _ a f l o w _ S t r u k t u r b e r i c h t ’ B29 ’
; _ a f l o w _ P e a r s o n ’ oP8 ’
The C r y s t a l S t r u c t u r e o f Fe$_2$P , Fe$_2$N , Fe$_3$N and FeB
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n "
_symmetry_space_group_name_H−M " P n m a "
# Found i n AMS D a t a b a s e _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62

_ a f l o w _ p r o t o ’ AB_oP8_62_c_c ’ _cell_length_a 11.18000

_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , z1 , x2 , z2 ’ _cell_length_b 3.98200
_aflow_params_values ’ 5.495 , 0.536123748863 , 0.737579617834 , 0.125 , 0.69 ,− _cell_length_c 4.32900
,→ 0 . 1 8 , 0 . 1 2 5 ’ _cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ B27 ’ _cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ oP8 ’ _cell_angle_gamma 90.00000

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2n " loop_

_symmetry_space_group_name_H−M " P n m a " _space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 62 _space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 5.49500 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_cell_length_b 2.94600 3 −x , y+1 / 2 , − z
_cell_length_c 4.05300 4 −x+1 / 2 , − y , z+1 / 2
_cell_angle_alpha 90.00000 5 −x , − y , − z
_cell_angle_beta 90.00000 6 −x+1 / 2 , y+1 / 2 , z+1 / 2
_cell_angle_gamma 90.00000 7 x , − y+1 / 2 , z
8 x+1 / 2 , y , − z+1 / 2
loop_
_space_group_symop_id loop_
_space_group_symop_operation_xyz _atom_site_label
1 x,y,z _atom_site_type_symbol
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _atom_site_symmetry_multiplicity
3 −x , y+1 / 2 , − z _atom_site_Wyckoff_label
4 −x+1 / 2 , − y , z+1 / 2 _atom_site_fract_x
5 −x , − y , − z _atom_site_fract_y
6 −x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_fract_z
7 x , − y+1 / 2 , z _atom_site_occupancy

674
S1 S 4 c 0.35070 0.25000 0.02010 1.00000 SrCuO2 : AB2C_oC16_63_c_2c_c - POSCAR
Sn1 Sn 4 c 0.61937 0.25000 0.38060 1.00000
AB2C_oC16_63_c_2c_c & a , b / a , c / a , y1 , y2 , y3 , y4 −−p a r a m s=3 . 5 7 7 , 4 . 5 6 8 6 3 2 9 3 2 6 3
SnS (B29): AB_oP8_62_c_c - POSCAR ,→ , 1 . 0 9 5 3 8 7 1 9 5 9 7 , 0 . 0 6 1 0 9 , − 0 . 0 5 5 8 , 0 . 1 7 9 2 , 0 . 3 3 0 9 6 & Cmcm D_{ 2h
,→ }^{ 17 } # 63 ( c ^ 4 ) & oC16 & & SrCuO2 & & Y. M a t s u s h i t a , Y. Oyama ,
AB_oP8_62_c_c & a , b / a , c / a , x1 , z1 , x2 , z2 −−p a r a m s=1 1 . 1 8 , 0 . 3 5 6 1 7 1 7 3 5 2 4 2 , ,→ M. Hasegawa and H. T a k e i , J . S o l i d S t a t e Chem. 114 289−293 (
,→ 0 . 3 8 7 2 0 9 3 0 2 3 2 6 , 0 . 3 5 0 7 , 0 . 0 2 0 1 , 0 . 6 1 9 3 7 , 0 . 3 8 0 6 & Pnma D^{ 16 } _ ,→ 1994 )
,→ { 2h } # 62 ( c ^ 2 ) & oP8 & B29 & SnS & & S . Del B u c c h i a e t a l . , 1.0000000000000000
,→ A c t a C r y s t . B 73 , 1903−1905 ( 1981 ) 1 . 7 8 8 5 0 0 0 0 0 0 0 0 0 0 −8 . 1 7 1 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000
1.0000000000000000 1.78850000000000 8.17100000000000 0.00000000000000
11.18000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 3.91820000000000
0.00000000000000 3.98200000000000 0.00000000000000 Cu O Sr
0.00000000000000 0.00000000000000 4.32900000000000 2 4 2
S Sn Direct
4 4 −0 . 0 6 1 0 9 0 0 0 0 0 0 0 0 0 0.06109000000000 0.25000000000000 Cu ( 4c )
Direct 0 . 0 6 1 0 9 0 0 0 0 0 0 0 0 0 −0 . 0 6 1 0 9 0 0 0 0 0 0 0 0 0 0.75000000000000 Cu ( 4c )
0.14930000000000 0.75000000000000 0.52010000000000 S ( 4c ) 0 . 0 5 5 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 5 8 0 0 0 0 0 0 0 0 0 0 0.25000000000000 O ( 4c )
0.35070000000000 0.25000000000000 0.02010000000000 S ( 4c ) −0 . 0 5 5 8 0 0 0 0 0 0 0 0 0 0 0.05580000000000 0.75000000000000 O ( 4c )
0.64930000000000 0.75000000000000 0.97990000000000 S ( 4c ) 0.17920000000000 0.82080000000000 0.75000000000000 O ( 4c )
0.85070000000000 0.25000000000000 0.47990000000000 S ( 4c ) 0.82080000000000 0.17920000000000 0.25000000000000 O ( 4c )
0.11937000000000 0.25000000000000 0.11940000000000 Sn ( 4c ) 0.33096000000000 0.66904000000000 0.75000000000000 Sr ( 4c )
0.38063000000000 0.75000000000000 0.61940000000000 Sn ( 4c ) 0.66904000000000 0.33096000000000 0.25000000000000 Sr ( 4c )
0.61937000000000 0.25000000000000 0.38060000000000 Sn ( 4c )
0.88063000000000 0.75000000000000 0.88060000000000 Sn ( 4c ) ZrSi2 (C49): A2B_oC12_63_2c_c - CIF

SrCuO2 : AB2C_oC16_63_c_2c_c - CIF # CIF f i l e

# CIF f i l e data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _chemical_name_mineral ’ Zirconium D i s i l i c i d e ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Zr Si2 ’
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ S r Cu O2 ’ loop_
_publ_author_name
loop_ ’ P . G. C o t t e r ’
_publ_author_name ’ J . A. Kohn ’
’ Yoshitaka Matsushita ’ ’ R. A. P o t t e r ’
’ Yasunao Oyama ’ _journal_name_full
’ M a s a s h i Hasegawa ’ ;
’ Humihiko T a k e i ’ J o u r n a l o f t h e American C e r a m i c S o c i e t y
_journal_name_full ;
; _ j o u r n a l _ v o l u m e 39
Journal of Solid S t a t e Chemistry _ j o u r n a l _ y e a r 1956
; _ j o u r n a l _ p a g e _ f i r s t 11
_ j o u r n a l _ v o l u m e 114 _ j o u r n a l _ p a g e _ l a s t 12
_ j o u r n a l _ y e a r 1994 _publ_Section_title
_ j o u r n a l _ p a g e _ f i r s t 289 ;
_ j o u r n a l _ p a g e _ l a s t 293 P h y s i c a l and X−Ray S t u d y o f t h e D i s i l i c i d e s o f T i t a n i u m , Z i r c o n i u m , and
_publ_Section_title ,→ Hafnium
; ;
Growth and S t r u c t u r a l R e f i n e m e n t o f O r t h o r h o m b i c SrCuO$_2$ C r y s t a l s
; # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
,→ s d _ 0 5 3 0 8 3 1
_ a f l o w _ p r o t o ’ AB2C_oC16_63_c_2c_c ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , y2 , y3 , y4 ’ _ a f l o w _ p r o t o ’ A2B_oC12_63_2c_c ’
_aflow_params_values ’ 3.577 , 4.56863293263 , 1.09538719597 , 0.06109 ,− 0.0558 , _ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , y2 , y3 ’
,→ 0 . 1 7 9 2 , 0 . 3 3 0 9 6 ’ _aflow_params_values ’ 3.73 , 3.94638069705 , 0.983914209115 , 0.061 , 0.75 , 0.396
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ ,→ ’
_ a f l o w _ P e a r s o n ’ oC16 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ C49 ’
_ a f l o w _ P e a r s o n ’ oC12 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2c 2 "
_symmetry_space_group_name_H−M "C m c m" _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2c 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 63 _symmetry_space_group_name_H−M "C m c m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 63
_cell_length_a 3.57700
_cell_length_b 16.34200 _cell_length_a 3.73000
_cell_length_c 3.91820 _cell_length_b 14.72000
_cell_angle_alpha 90.00000 _cell_length_c 3.67000
_cell_angle_beta 90.00000 _cell_angle_alpha 90.00000
_cell_angle_gamma 90.00000 _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
loop_
_space_group_symop_id loop_
_space_group_symop_operation_xyz _space_group_symop_id
1 x,y,z _space_group_symop_operation_xyz
2 x ,− y ,− z 1 x,y,z
3 −x , y , − z+1 / 2 2 x ,− y ,− z
4 −x , − y , z+1 / 2 3 −x , y , − z+1 / 2
5 −x , − y , − z 4 −x , − y , z+1 / 2
6 −x , y , z 5 −x , − y , − z
7 x , − y , z+1 / 2 6 −x , y , z
8 x , y , − z+1 / 2 7 x , − y , z+1 / 2
9 x+1 / 2 , y+1 / 2 , z 8 x , y , − z+1 / 2
10 x+1 / 2 , − y+1 / 2 , − z 9 x+1 / 2 , y+1 / 2 , z
11 −x+1 / 2 , y+1 / 2 , − z+1 / 2 10 x+1 / 2 , − y+1 / 2 , − z
12 −x+1 / 2 , − y+1 / 2 , z+1 / 2 11 −x+1 / 2 , y+1 / 2 , − z+1 / 2
13 −x+1 / 2 , − y+1 / 2 , − z 12 −x+1 / 2 , − y+1 / 2 , z+1 / 2
14 −x+1 / 2 , y+1 / 2 , z 13 −x+1 / 2 , − y+1 / 2 , − z
15 x+1 / 2 , − y+1 / 2 , z+1 / 2 14 −x+1 / 2 , y+1 / 2 , z
16 x+1 / 2 , y+1 / 2 , − z+1 / 2 15 x+1 / 2 , − y+1 / 2 , z+1 / 2
16 x+1 / 2 , y+1 / 2 , − z+1 / 2
loop_
_atom_site_label loop_
_atom_site_type_symbol _atom_site_label
_atom_site_symmetry_multiplicity _atom_site_type_symbol
_atom_site_Wyckoff_label _atom_site_symmetry_multiplicity
_atom_site_fract_x _atom_site_Wyckoff_label
_atom_site_fract_y _atom_site_fract_x
_atom_site_fract_z _atom_site_fract_y
_atom_site_occupancy _atom_site_fract_z
Cu1 Cu 4 c 0.00000 0.06109 0.25000 1.00000 _atom_site_occupancy
O1 O 4 c 0.00000 −0.05580 0.25000 1.00000 Si1 Si 4 c 0.00000 0.06100 0.25000 1.00000
O2 O 4 c 0.00000 0.17920 0.25000 1.00000 Si2 Si 4 c 0.00000 0.75000 0.25000 1.00000
Sr1 Sr 4 c 0.00000 0.33096 0.25000 1.00000 Zr1 Zr 4 c 0.00000 0.39600 0.25000 1.00000

675
ZrSi2 (C49): A2B_oC12_63_2c_c - POSCAR AB_oC8_63_c_c & a , b / a , c / a , y1 , y2 −−p a r a m s=2 . 9 7 8 2 , 2 . 6 4 2 5 3 5 7 5 9 8 5 ,
,→ 0 . 9 8 5 3 6 0 2 8 4 7 3 6 , 0 . 4 3 6 , 0 . 1 4 5 2 5 & Cmcm D_{ 2h }^{ 17 } # 63 ( c^2 )
A2B_oC12_63_2c_c & a , b / a , c / a , y1 , y2 , y3 −−p a r a m s=3 . 7 3 , 3 . 9 4 6 3 8 0 6 9 7 0 5 , ,→ & oC8 & B33 & CrB & & S . Okada , T . Atoda , and I . H i g a s h i , J.
,→ 0 . 9 8 3 9 1 4 2 0 9 1 1 5 , 0 . 0 6 1 , 0 . 7 5 , 0 . 3 9 6 & Cmcm D_{ 2h }^{ 17 } # 63 ( c ^ ,→ S o l i d S t a t e Chem. 68 , 61−67 ( 1987 )
,→ 3 ) & oC12 & C49 & Z r S i 2 & & P . G. C o t t e r , J . A. Kohn and R. A. 1.0000000000000000
,→ P o t t e r , J . Am. Ceram. S o c . 39 , 11−12 ( 1956 ) 1 . 4 8 9 1 0 0 0 0 0 0 0 0 0 0 −3 . 9 3 5 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000
1.0000000000000000 1.48910000000000 3.93500000000000 0.00000000000000
1 . 8 6 5 0 0 0 0 0 0 0 0 0 0 0 −7 . 3 6 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.00000000000000 0.00000000000000 2.93460000000000
1.86500000000000 7.36000000000000 0.00000000000000 B Cr
0.00000000000000 0.00000000000000 3.67000000000000 2 2
Si Zr Direct
4 2 0.43600000000000 0.56400000000000 0.75000000000000 B ( 4c )
Direct 0.56400000000000 0.43600000000000 0.25000000000000 B ( 4c )
−0 . 0 6 1 0 0 0 0 0 0 0 0 0 0 0 0.06100000000000 0.25000000000000 Si ( 4c ) 0.14525000000000 0.85475000000000 0.75000000000000 Cr ( 4c )
0 . 0 6 1 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 1 0 0 0 0 0 0 0 0 0 0 0 0.75000000000000 Si ( 4c ) 0.85475000000000 0.14525000000000 0.25000000000000 Cr ( 4c )
0.25000000000000 0.75000000000000 0.25000000000000 Si ( 4c )
0.75000000000000 0.25000000000000 0.75000000000000 Si ( 4c ) α-U (A20): A_oC4_63_c - CIF
0.39600000000000 0.60400000000000 0.75000000000000 Zr ( 4c )
0.60400000000000 0.39600000000000 0.25000000000000 Zr ( 4c ) # CIF f i l e

CrB (B33): AB_oC8_63_c_c - CIF data_findsym−output

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a U’
data_findsym−output _ c h e m i c a l _ f o r m u l a _ s u m ’U’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_chemical_name_mineral ’ ’ _publ_author_name
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr B’ ’ C. S . B a r r e t t ’
’ M. H. M u e l l e r ’
loop_ ’ R. L . H i t t e r m a n ’
_publ_author_name _journal_name_full
’ S h i g e r u Okada ’ ;
’ T e t s u z o Atoda ’ P h y s i c a l Review
’ Iwami H i g a s h i ’ ;
_journal_name_full _ j o u r n a l _ v o l u m e 129
; _ j o u r n a l _ y e a r 1963
Journal of Solid S t a t e Chemistry _ j o u r n a l _ p a g e _ f i r s t 625
; _ j o u r n a l _ p a g e _ l a s t 629
_ j o u r n a l _ v o l u m e 68 _publ_Section_title
_ j o u r n a l _ y e a r 1987 ;
_ j o u r n a l _ p a g e _ f i r s t 61 C r y s t a l S t r u c t u r e V a r i a t i o n s i n Alpha Uranium a t Low T e m p e r a t u r e s
_ j o u r n a l _ p a g e _ l a s t 67 ;
_publ_Section_title
; _ a f l o w _ p r o t o ’ A_oC4_63_c ’
S t r u c t u r a l i n v e s t i g a t i o n o f Cr$_2$B$_3$ , Cr$_3$B$_4$ , and CrB by _ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 ’
,→ s i n g l e − c r y s t a l d i f f r a c t o m e t r y _aflow_params_values ’ 2.8444 , 2.06331739558 , 1.73379271551 , 0.10228 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ A20 ’
_ a f l o w _ P e a r s o n ’ oC4 ’
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
,→ s d _ 0 4 5 5 6 2 7 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2c 2 "
_symmetry_space_group_name_H−M "C m c m"
_ a f l o w _ p r o t o ’ AB_oC8_63_c_c ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 63
_ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , y2 ’
_aflow_params_values ’ 2.9782 , 2.64253575985 , 0.985360284736 , 0.436 , 0.14525 ’ _cell_length_a 2.84440
_ a f l o w _ S t r u k t u r b e r i c h t ’ B33 ’ _cell_length_b 5.86890
_ a f l o w _ P e a r s o n ’ oC8 ’ _cell_length_c 4.93160
_cell_angle_alpha 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2c 2 " _cell_angle_beta 90.00000
_symmetry_space_group_name_H−M "C m c m" _cell_angle_gamma 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 63
loop_
_cell_length_a 2.97820 _space_group_symop_id
_cell_length_b 7.87000 _space_group_symop_operation_xyz
_cell_length_c 2.93460 1 x,y,z
_cell_angle_alpha 90.00000 2 x ,− y ,− z
_cell_angle_beta 90.00000 3 −x , y , − z+1 / 2
_cell_angle_gamma 90.00000 4 −x , − y , z+1 / 2
5 −x , − y , − z
loop_ 6 −x , y , z
_space_group_symop_id 7 x , − y , z+1 / 2
_space_group_symop_operation_xyz 8 x , y , − z+1 / 2
1 x,y,z 9 x+1 / 2 , y+1 / 2 , z
2 x ,− y ,− z 10 x+1 / 2 , − y+1 / 2 , − z
3 −x , y , − z+1 / 2 11 −x+1 / 2 , y+1 / 2 , − z+1 / 2
4 −x , − y , z+1 / 2 12 −x+1 / 2 , − y+1 / 2 , z+1 / 2
5 −x , − y , − z 13 −x+1 / 2 , − y+1 / 2 , − z
6 −x , y , z 14 −x+1 / 2 , y+1 / 2 , z
7 x , − y , z+1 / 2 15 x+1 / 2 , − y+1 / 2 , z+1 / 2
8 x , y , − z+1 / 2 16 x+1 / 2 , y+1 / 2 , − z+1 / 2
9 x+1 / 2 , y+1 / 2 , z
10 x+1 / 2 , − y+1 / 2 , − z loop_
11 −x+1 / 2 , y+1 / 2 , − z+1 / 2 _atom_site_label
12 −x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_type_symbol
13 −x+1 / 2 , − y+1 / 2 , − z _atom_site_symmetry_multiplicity
14 −x+1 / 2 , y+1 / 2 , z _atom_site_Wyckoff_label
15 x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_fract_x
16 x+1 / 2 , y+1 / 2 , − z+1 / 2 _atom_site_fract_y
_atom_site_fract_z
loop_ _atom_site_occupancy
_atom_site_label U1 U 4 c 0.00000 0.10228 0.25000 1.00000
_atom_site_type_symbol
_atom_site_symmetry_multiplicity α-U (A20): A_oC4_63_c - POSCAR
_atom_site_Wyckoff_label
_atom_site_fract_x A_oC4_63_c & a , b / a , c / a , y1 −−p a r a m s=2 . 8 4 4 4 , 2 . 0 6 3 3 1 7 3 9 5 5 8 , 1 . 7 3 3 7 9 2 7 1 5 5 1 ,
_atom_site_fract_y ,→ 0 . 1 0 2 2 8 & Cmcm D_{ 2h }^{ 17 } # 63 ( c ) & oC4 & A20 & U & a l p h a
_atom_site_fract_z ,→ & C. S . B a r r e t t , M. H. M u e l l e r and R. L . H i t t e r m a n , P h y s . R e v .
_atom_site_occupancy ,→ 129 , 625−629 ( 1963 )
B1 B 4 c 0.00000 0.43600 0.25000 1.00000 1.0000000000000000
Cr1 Cr 4 c 0.00000 0.14525 0.25000 1.00000 1 . 4 2 2 2 0 0 0 0 0 0 0 0 0 0 −2 . 9 3 4 4 5 0 0 0 0 0 0 0 0 0 0.00000000000000
1.42220000000000 2.93445000000000 0.00000000000000
CrB (B33): AB_oC8_63_c_c - POSCAR 0.00000000000000 0.00000000000000 4.93160000000000
U
2
Direct

676
 0.10228000000000 0.89772000000000 0.75000000000000 U ( 4c )
0.89772000000000 0.10228000000000 0.25000000000000 U ( 4c ) _chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Mg B2 C2 ’
α-Ga (A11): A_oC8_64_f - CIF
loop_
_publ_author_name
# CIF f i l e
’ M i c h a e l W\ " { o } r l e ’
’ R e i n h a r d Nesper ’
data_findsym−output
_journal_name_full
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
J o u r n a l o f A l l o y s and Compounds
_chemical_name_mineral ’ alpha ’
;
_ c h e m i c a l _ f o r m u l a _ s u m ’Ga ’
_ j o u r n a l _ v o l u m e 216
_ j o u r n a l _ y e a r 1994
loop_
_ j o u r n a l _ p a g e _ f i r s t 75
_publ_author_name
_ j o u r n a l _ p a g e _ l a s t 83
’ Brahama D. Sharma ’
_publ_Section_title
’ J e r r y Donohue ’
;
_journal_name_full
MgB$_2$C$_2$ , a new g r a p h i t e − r e l a t e d r e f r a c t o r y compound
;
;
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e
;
_ a f l o w _ p r o t o ’ A2B2C_oC80_64_efg_efg_df ’
_ j o u r n a l _ v o l u m e 117
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y2 , y3 , y4 , z4 , y5 , z5 , y6 , z6 , x7 , y7 , z7 , x8 , y8 , z8 ’
_ j o u r n a l _ y e a r 1962
_aflow_params_values ’ 10.922 , 0.866233290606 , 0.682933528658 , 0.84657 ,
_ j o u r n a l _ p a g e _ f i r s t 293
,→ 0 . 0 9 4 6 , 0 . 9 2 7 1 , 0 . 5 8 8 6 , 0 . 2 7 6 , − 0 . 0 7 9 2 , 0 . 2 3 1 4 , 0 . 2 7 9 8 1 , − 0 . 0 1 1 3 ,
_ j o u r n a l _ p a g e _ l a s t 300
,→ 0 . 1 2 7 8 , 0 . 3 4 1 5 , 0 . 2 4 3 8 , 0 . 1 2 4 5 , 0 . 1 7 5 , 0 . 2 2 3 1 ’
_publ_Section_title
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
;
_ a f l o w _ P e a r s o n ’ oC80 ’
A refinement of the c r y s t a l s t r u c t u r e of gallium
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2bc 2 "
_symmetry_space_group_name_H−M "C m c a "
# Found i n AMS D a t a b a s e
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 64
_ a f l o w _ p r o t o ’ A_oC8_64_f ’
_cell_length_a 10.92200
_ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , z1 ’
_cell_length_b 9.46100
_aflow_params_values ’ 4.523 , 1.69378730931 , 1.0002210922 , 0.1549 , 0.081 ’
_cell_length_c 7.45900
_ a f l o w _ S t r u k t u r b e r i c h t ’ A11 ’
_cell_angle_alpha 90.00000
_ a f l o w _ P e a r s o n ’ oC8 ’
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2bc 2 "
_symmetry_space_group_name_H−M "C m c a "
loop_
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 64
_space_group_symop_id
_space_group_symop_operation_xyz
_cell_length_a 4.52300
1 x,y,z
_cell_length_b 7.66100
2 x ,− y ,− z
_cell_length_c 4.52400
3 −x+1 / 2 , y , − z+1 / 2
_cell_angle_alpha 90.00000
4 −x+1 / 2 , − y , z+1 / 2
_cell_angle_beta 90.00000
5 −x , − y , − z
_cell_angle_gamma 90.00000
6 −x , y , z
7 x+1 / 2 , − y , z+1 / 2
loop_
8 x+1 / 2 , y , − z+1 / 2
_space_group_symop_id
9 x+1 / 2 , y+1 / 2 , z
_space_group_symop_operation_xyz
10 x+1 / 2 , − y+1 / 2 , − z
1 x,y,z
11 −x , y+1 / 2 , − z+1 / 2
2 x ,− y ,− z
12 −x , − y+1 / 2 , z+1 / 2
3 −x+1 / 2 , y , − z+1 / 2
13 −x+1 / 2 , − y+1 / 2 , − z
4 −x+1 / 2 , − y , z+1 / 2
14 −x+1 / 2 , y+1 / 2 , z
5 −x , − y , − z
15 x , − y+1 / 2 , z+1 / 2
6 −x , y , z
16 x , y+1 / 2 , − z+1 / 2
7 x+1 / 2 , − y , z+1 / 2
8 x+1 / 2 , y , − z+1 / 2
loop_
9 x+1 / 2 , y+1 / 2 , z
_atom_site_label
10 x+1 / 2 , − y+1 / 2 , − z
_atom_site_type_symbol
11 −x , y+1 / 2 , − z+1 / 2
_atom_site_symmetry_multiplicity
12 −x , − y+1 / 2 , z+1 / 2
_atom_site_Wyckoff_label
13 −x+1 / 2 , − y+1 / 2 , − z
_atom_site_fract_x
14 −x+1 / 2 , y+1 / 2 , z
_atom_site_fract_y
15 x , − y+1 / 2 , z+1 / 2
_atom_site_fract_z
16 x , y+1 / 2 , − z+1 / 2
_atom_site_occupancy
Mg1 Mg 8 d 0.84657 0.00000 0.00000 1.00000
loop_
B1 B 8 e 0.25000 0.09460 0.25000 1.00000
_atom_site_label
C1 C 8 e 0.25000 0.92710 0.25000 1.00000
_atom_site_type_symbol
B2 B 8 f 0.00000 0.58860 0.27600 1.00000
_atom_site_symmetry_multiplicity
C2 C 8 f 0.00000 −0.07920 0.23140 1.00000
_atom_site_Wyckoff_label
Mg2 Mg 8 f 0.00000 0.27981 −0.0113 1.00000
_atom_site_fract_x
B3 B 16 g 0 . 1 2 7 8 0 0 . 3 4 1 5 0 0 . 2 4 3 8 0 1 . 0 0 0 0 0
_atom_site_fract_y
C3 C 16 g 0 . 1 2 4 5 0 0 . 1 7 5 0 0 0 . 2 2 3 1 0 1 . 0 0 0 0 0
_atom_site_fract_z
_atom_site_occupancy
Ga1 Ga 8 f 0.00000 0.15490 0.08100 1.00000 MgB2 C2 : A2B2C_oC80_64_efg_efg_df - POSCAR

α-Ga (A11): A_oC8_64_f - POSCAR A2B2C_oC80_64_efg_efg_df & a , b / a , c / a , x1 , y2 , y3 , y4 , z4 , y5 , z5 , y6 , z6 , x7 , y7 , z7

,→ , x8 , y8 , z8 −−p a r a m s=1 0 . 9 2 2 , 0 . 8 6 6 2 3 3 2 9 0 6 0 6 , 0 . 6 8 2 9 3 3 5 2 8 6 5 8 , 0 . 8 4 6 5 7
,→ , 0 . 0 9 4 6 , 0 . 9 2 7 1 , 0 . 5 8 8 6 , 0 . 2 7 6 , − 0 . 0 7 9 2 , 0 . 2 3 1 4 , 0 . 2 7 9 8 1 , − 0 . 0 1 1 3 ,
A_oC8_64_f & a , b / a , c / a , y1 , z1 −−p a r a m s=4 . 5 2 3 , 1 . 6 9 3 7 8 7 3 0 9 3 1 , 1 . 0 0 0 2 2 1 0 9 2 2 ,
,→ 0 . 1 2 7 8 , 0 . 3 4 1 5 , 0 . 2 4 3 8 , 0 . 1 2 4 5 , 0 . 1 7 5 , 0 . 2 2 3 1 & Cmca D_{ 2h }^{ 18
,→ 0 . 1 5 4 9 , 0 . 0 8 1 & Cmca D_{ 2h }^{ 18 } # 64 ( f ) & oC8 & A11 & Ga &
,→ } # 64 ( de ^ 2 f ^ 3g ^ 2 ) & oC80 & & MgB2C2 & & M. Worle and R Nespar ,
,→ a l p h a & B. D. Sharma and J . Donohue , Z e i t s c h r i f t f \ " { u } r
,→ J . A l l o y s and Compd. 216 , 75−83 ( 1994 )
,→ K r i s t a l l o g r a p h i e 117 , 293−300 ( 1962 )
1.0000000000000000
1.0000000000000000
5 . 4 6 1 0 0 0 0 0 0 0 0 0 0 0 −4 . 7 3 0 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000
2 . 2 6 1 5 0 0 0 0 0 0 0 0 0 0 −3 . 8 3 0 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000
5.46100000000000 4.73050000000000 0.00000000000000
2.26150000000000 3.83050000000000 0.00000000000000
0.00000000000000 0.00000000000000 7.45900000000000
0.00000000000000 0.00000000000000 4.52400000000000
B C Mg
Ga
16 16 8
4
Direct
Direct
0 . 2 1 3 7 0 0 0 0 0 0 0 0 0 0 −0 . 4 6 9 3 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 3 8 0 0 0 0 0 0 0 0 0 0 B ( 16g )
0.15490000000000 0.84510000000000 0.91900000000000 Ga ( 8f )
−0 . 2 1 3 7 0 0 0 0 0 0 0 0 0 0 0.46930000000000 0.24380000000000 B ( 16g )
0.34510000000000 0.65490000000000 0.41900000000000 Ga ( 8f )
0 . 2 8 6 3 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 0 7 0 0 0 0 0 0 0 0 0 0 −0 . 7 4 3 8 0 0 0 0 0 0 0 0 0 0 B ( 16g )
0.65490000000000 0.34510000000000 0.58100000000000 Ga ( 8f )
−0 . 2 8 6 3 0 0 0 0 0 0 0 0 0 0 0.03070000000000 0.74380000000000 B ( 16g )
0.84510000000000 0.15490000000000 0.08100000000000 Ga ( 8f )
0 . 4 6 9 3 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 3 7 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 3 8 0 0 0 0 0 0 0 0 0 0 B ( 16g )
−0 . 4 6 9 3 0 0 0 0 0 0 0 0 0 0 0.21370000000000 0.24380000000000 B ( 16g )
MgB2 C2 : A2B2C_oC80_64_efg_efg_df - CIF 0 . 9 6 9 3 0 0 0 0 0 0 0 0 0 0 −0 . 7 1 3 7 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 6 2 0 0 0 0 0 0 0 0 0 0 B ( 16g )
−0 . 9 6 9 3 0 0 0 0 0 0 0 0 0 0 0.71370000000000 0.25620000000000 B ( 16g )
# CIF f i l e 0.15540000000000 0.34460000000000 0.25000000000000 B ( 8e )
−0 . 3 4 4 6 0 0 0 0 0 0 0 0 0 0 0.84460000000000 0.25000000000000 B ( 8e )
data_findsym−output 0.34460000000000 1.15540000000000 0.75000000000000 B ( 8e )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 0.84460000000000 0.65540000000000 0.75000000000000 B ( 8e )

677
 0.08860000000000 −0 . 0 8 8 6 0 0 0 0 0 0 0 0 0 0 0.77600000000000 B ( 8f ) Black Phosphorus (A17): A_oC8_64_f - POSCAR
0.58860000000000 −0 . 5 8 8 6 0 0 0 0 0 0 0 0 0 0 −0 . 2 7 6 0 0 0 0 0 0 0 0 0 0 0 B ( 8f )
−0 . 5 8 8 6 0 0 0 0 0 0 0 0 0 0 0.58860000000000 0.27600000000000 B ( 8f ) A_oC8_64_f & a , b / a , c / a , y1 , z1 −−p a r a m s=3 . 3 1 3 6 , 3 . 1 6 2 1 1 9 7 4 8 9 1 , 1 . 3 2 0 7 0 8 5 9 4 8 8
−1 . 0 8 8 6 0 0 0 0 0 0 0 0 0 0 1.08860000000000 0.22400000000000 B ( 8f ) ,→ , 0 . 1 0 1 6 8 , 0 . 0 8 0 5 6 & Cmca D_{ 2h }^{ 18 } # 64 ( f ) & oC8 & A17 &
0.05050000000000 −0 . 2 9 9 5 0 0 0 0 0 0 0 0 0 0 −0 . 2 2 3 1 0 0 0 0 0 0 0 0 0 0 C ( 16g ) ,→ P & B l a c k P h o s p h o r o u s & A. Brown and S . R u n d q v i s t , A c t a C r y s t .
−0 . 0 5 0 5 0 0 0 0 0 0 0 0 0 0 0.29950000000000 0.22310000000000 C ( 16g ) ,→ 19 , 684−685 ( 1965 )
0.29950000000000 −0 . 0 5 0 5 0 0 0 0 0 0 0 0 0 0 −0 . 2 2 3 1 0 0 0 0 0 0 0 0 0 0 C ( 16g ) 1.0000000000000000
−0 . 2 9 9 5 0 0 0 0 0 0 0 0 0 0 0.05050000000000 0.22310000000000 C ( 16g ) 1 . 6 5 6 8 0 0 0 0 0 0 0 0 0 0 −5 . 2 3 9 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000
0.44950000000000 −0 . 2 0 0 5 0 0 0 0 0 0 0 0 0 0 −0 . 7 2 3 1 0 0 0 0 0 0 0 0 0 0 C ( 16g ) 1.65680000000000 5.23900000000000 0.00000000000000
−0 . 4 4 9 5 0 0 0 0 0 0 0 0 0 0 0.20050000000000 0.72310000000000 C ( 16g ) 0.00000000000000 0.00000000000000 4.37630000000000
0.79950000000000 −0 . 5 5 0 5 0 0 0 0 0 0 0 0 0 0 −0 . 2 7 6 9 0 0 0 0 0 0 0 0 0 0 C ( 16g ) P
−0 . 7 9 9 5 0 0 0 0 0 0 0 0 0 0 0.55050000000000 0.27690000000000 C ( 16g ) 4
−0 . 6 7 7 1 0 0 0 0 0 0 0 0 0 0 1.17710000000000 0.25000000000000 C ( 8e ) Direct
1.17710000000000 0.32290000000000 0.75000000000000 C ( 8e ) 0.10168000000000 0.89832000000000 0.91944000000000 P ( 8f )
−1 . 1 7 7 1 0 0 0 0 0 0 0 0 0 0 1.67710000000000 0.25000000000000 C ( 8e ) 0.39832000000000 0.60168000000000 0.41944000000000 P ( 8f )
1.67710000000000 −0 . 1 7 7 1 0 0 0 0 0 0 0 0 0 0 0.75000000000000 C ( 8e ) 0.60168000000000 0.39832000000000 0.58056000000000 P ( 8f )
0.07920000000000 −0 . 0 7 9 2 0 0 0 0 0 0 0 0 0 0 0.23140000000000 C ( 8f ) 0.89832000000000 0.10168000000000 0.08056000000000 P ( 8f )
−0 . 0 7 9 2 0 0 0 0 0 0 0 0 0 0 0.07920000000000 −0 . 2 3 1 4 0 0 0 0 0 0 0 0 0 0 C ( 8f )
−0 . 4 2 0 8 0 0 0 0 0 0 0 0 0 0 0.42080000000000 0.26860000000000 C ( 8f ) Molecular Iodine (I) (A14): A_oC8_64_f - CIF
−0 . 5 7 9 2 0 0 0 0 0 0 0 0 0 0 0.57920000000000 0.73140000000000 C ( 8f )
0.15343000000000 0.15343000000000 0.00000000000000 Mg ( 8d )
# CIF f i l e
−0 . 1 5 3 4 3 0 0 0 0 0 0 0 0 0 −0 . 1 5 3 4 3 0 0 0 0 0 0 0 0 0 0.00000000000000 Mg ( 8d )
−0 . 3 4 6 5 7 0 0 0 0 0 0 0 0 0 0.65343000000000 0.50000000000000 Mg ( 8d )
data_findsym−output
−0 . 6 5 3 4 3 0 0 0 0 0 0 0 0 0 0.34657000000000 0.50000000000000 Mg ( 8d )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
−0 . 2 2 0 1 9 0 0 0 0 0 0 0 0 0 0.22019000000000 0.48870000000000 Mg ( 8f )
0.27981000000000 −0 . 2 7 9 8 1 0 0 0 0 0 0 0 0 0 0.01130000000000 Mg ( 8f )
_chemical_name_mineral ’ ’
−0 . 2 7 9 8 1 0 0 0 0 0 0 0 0 0 0.27981000000000 −0 . 0 1 1 3 0 0 0 0 0 0 0 0 0 0 Mg ( 8f )
_chemical_formula_sum ’ I ’
−0 . 7 7 9 8 1 0 0 0 0 0 0 0 0 0 0.77981000000000 0.51130000000000 Mg ( 8f )
loop_
Black Phosphorus (A17): A_oC8_64_f - CIF _publ_author_name
’ C. P e t r i l l o ’
# CIF f i l e ’ O. Moze ’
’ R. M. I b b e r s o n ’
data_findsym−output _journal_name_full
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;
Physica B
_chemical_name_mineral ’ black P ’ ;
_chemical_formula_sum ’P ’ _ j o u r n a l _ v o l u m e 180−181
_ j o u r n a l _ y e a r 1992
loop_ _ j o u r n a l _ p a g e _ f i r s t 639
_publ_author_name _ j o u r n a l _ p a g e _ l a s t 641
’ A l l a n Brown ’ _publ_Section_title
’ S t i g Rundqvist ’ ;
_journal_name_full High r e s o l u t i o n n e u t r o n powder d i f f r a c t i o n i n v e s t i g a t i o n o f t h e low
; ,→ t e m p e r a t u r e c r y s t a l s t r u c t u r e o f m o l e c u l a r i o d i n e ( I $ _ 2 $ )
Acta C r y s t a l l o g r a p h i c a ;
;
_ j o u r n a l _ v o l u m e 19 # Found i n h t t p : / / www.webelements.com / i o d i n e / c r y s t a l _ s t r u c t u r e . h t m l
_ j o u r n a l _ y e a r 1965
_ j o u r n a l _ p a g e _ f i r s t 684 _ a f l o w _ p r o t o ’ A_oC8_64_f ’
_ j o u r n a l _ p a g e _ l a s t 685 _ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , z1 ’
_publ_Section_title _aflow_params_values ’ 7.11906 , 0.654575182679 , 1.37596817557 , 0.15485 ,
; ,→ 0 . 1 1 7 5 ’
Refinement of the c r y s t a l s t r u c t u r e of black phosphorus _ a f l o w _ S t r u k t u r b e r i c h t ’ A14 ’
; _ a f l o w _ P e a r s o n ’ oC8 ’

_ a f l o w _ p r o t o ’ A_oC8_64_f ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2bc 2 "

_ a f l o w _ p a r a m s ’ a , b / a , c / a , y1 , z1 ’ _symmetry_space_group_name_H−M "C m c a "
_aflow_params_values ’ 3.3136 , 3.16211974891 , 1.32070859488 , 0.10168 , 0.08056 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 64
,→ ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ A17 ’ _cell_length_a 7.11906
_ a f l o w _ P e a r s o n ’ oC8 ’ _cell_length_b 4.65996
_cell_length_c 9.79560
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2bc 2 " _cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M "C m c a " _cell_angle_beta 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 64 _cell_angle_gamma 90.00000

_cell_length_a 3.31360 loop_

_cell_length_b 10.47800 _space_group_symop_id
_cell_length_c 4.37630 _space_group_symop_operation_xyz
_cell_angle_alpha 90.00000 1 x,y,z
_cell_angle_beta 90.00000 2 x ,− y ,− z
_cell_angle_gamma 90.00000 3 −x+1 / 2 , y , − z+1 / 2
4 −x+1 / 2 , − y , z+1 / 2
loop_ 5 −x , − y , − z
_space_group_symop_id 6 −x , y , z
_space_group_symop_operation_xyz 7 x+1 / 2 , − y , z+1 / 2
1 x,y,z 8 x+1 / 2 , y , − z+1 / 2
2 x ,− y ,− z 9 x+1 / 2 , y+1 / 2 , z
3 −x+1 / 2 , y , − z+1 / 2 10 x+1 / 2 , − y+1 / 2 , − z
4 −x+1 / 2 , − y , z+1 / 2 11 −x , y+1 / 2 , − z+1 / 2
5 −x , − y , − z 12 −x , − y+1 / 2 , z+1 / 2
6 −x , y , z 13 −x+1 / 2 , − y+1 / 2 , − z
7 x+1 / 2 , − y , z+1 / 2 14 −x+1 / 2 , y+1 / 2 , z
8 x+1 / 2 , y , − z+1 / 2 15 x , − y+1 / 2 , z+1 / 2
9 x+1 / 2 , y+1 / 2 , z 16 x , y+1 / 2 , − z+1 / 2
10 x+1 / 2 , − y+1 / 2 , − z
11 −x , y+1 / 2 , − z+1 / 2 loop_
12 −x , − y+1 / 2 , z+1 / 2 _atom_site_label
13 −x+1 / 2 , − y+1 / 2 , − z _atom_site_type_symbol
14 −x+1 / 2 , y+1 / 2 , z _atom_site_symmetry_multiplicity
15 x , − y+1 / 2 , z+1 / 2 _atom_site_Wyckoff_label
16 x , y+1 / 2 , − z+1 / 2 _atom_site_fract_x
_atom_site_fract_y
loop_ _atom_site_fract_z
_atom_site_label _atom_site_occupancy
_atom_site_type_symbol I1 I 8 f 0.00000 0.15485 0.11750 1.00000
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
Molecular Iodine (I) (A14): A_oC8_64_f - POSCAR
_atom_site_fract_x
_atom_site_fract_y
A_oC8_64_f & a , b / a , c / a , y1 , z1 −−p a r a m s=7 . 1 1 9 0 6 , 0 . 6 5 4 5 7 5 1 8 2 6 7 9 ,
_atom_site_fract_z
,→ 1 . 3 7 5 9 6 8 1 7 5 5 7 , 0 . 1 5 4 8 5 , 0 . 1 1 7 5 & Cmca D_{ 2h }^{ 18 } # 64 ( f ) &
_atom_site_occupancy
,→ oC8 & A14 & I & I o d i n e & C. P e t r i l l o , O. Moze and R. M.
P1 P 8 f 0.00000 0.10168 0.08056 1.00000
,→ I b b e r s o n , P h y s i c a B 180 & 181 639−641 ( 1992 )
1.0000000000000000

678
 3.55953000000000 −2 . 3 2 9 9 8 0 0 0 0 0 0 0 0 0 0.00000000000000 0.72000000000000 0.72000000000000 0.00000000000000 V ( 4g )
3.55953000000000 2.32998000000000 0.00000000000000
0.00000000000000 0.00000000000000 9.79560000000000 Ga3 Pt5 : A3B5_oC16_65_ah_bej - CIF
I
4
# CIF f i l e
Direct
0.15485000000000 0.84515000000000 0.88250000000000 I ( 8f )
data_findsym−output
0.34515000000000 0.65485000000000 0.38250000000000 I ( 8f )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.65485000000000 0.34515000000000 0.61750000000000 I ( 8f )
0.84515000000000 0.15485000000000 0.11750000000000 I ( 8f )
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ga3 Pt5 ’
α-IrV: AB_oC8_65_j_g - CIF
loop_
# CIF f i l e _publ_author_name
’ K. S c h u b e r t ’
data_findsym−output ’ S . Bhan ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’W. B u r k h a r d t ’
’ R. Gohle ’
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a i r i d i u m vanadium ’ ’ H. G. M e i s s n e r ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ I r V’ ’ M. P \ " { o } t z s c h k e ’
’ E. Stolz ’
loop_ _journal_name_full
_publ_author_name ;
’ B. C. G i e s s e n ’ Naturwissenschaften
’ N. J . G r a n t ’ ;
_journal_name_full _ j o u r n a l _ v o l u m e 47
; _ j o u r n a l _ y e a r 1960
Acta C r y t a l l o g r a p h i c a _ j o u r n a l _ p a g e _ f i r s t 303
; _ j o u r n a l _ p a g e _ l a s t 303
_ j o u r n a l _ v o l u m e 18 _publ_Section_title
_ j o u r n a l _ y e a r 1965 ;
_ j o u r n a l _ p a g e _ f i r s t 1080 E i n i g e s t r u k t u r e l l e E r g e b n i s s e an m e t a l l i s c h e n P h a s e n ( 5 )
_ j o u r n a l _ p a g e _ l a s t 1081 ;
_publ_Section_title
; # Found i n P e a r s o n ’ s Handbook I I I , p . 3540
New i n t e r m e d i a t e p h a s e s i n t r a n s i t i o n m e t a l s y s t e m s , I I I
; _ a f l o w _ p r o t o ’ A3B5_oC16_65_ah_bej ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x4 , y5 ’
# Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 4139 _aflow_params_values ’ 8.031 , 0.926410160628 , 0.491595069107 , 0.25 , 0.225 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ p r o t o ’ AB_oC8_65_j_g ’ _ a f l o w _ P e a r s o n ’ oC16 ’
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y2 ’
_aflow_params_values ’ 5.971 , 1.1314687657 , 0.468263272484 , 0.28 , 0.22 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2 2 "
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _symmetry_space_group_name_H−M "C m m m"
_ a f l o w _ P e a r s o n ’ oC8 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 65

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2 2 " _cell_length_a 8.03100

_symmetry_space_group_name_H−M "C m m m" _cell_length_b 7.44000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 65 _cell_length_c 3.94800
_cell_angle_alpha 90.00000
_cell_length_a 5.97100 _cell_angle_beta 90.00000
_cell_length_b 6.75600 _cell_angle_gamma 90.00000
_cell_length_c 2.79600
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.00000 _space_group_symop_id
_cell_angle_gamma 90.00000 _space_group_symop_operation_xyz
1 x,y,z
loop_ 2 x ,− y ,− z
_space_group_symop_id 3 −x , y , − z
_space_group_symop_operation_xyz 4 −x , − y , z
1 x,y,z 5 −x , − y , − z
2 x ,− y ,− z 6 −x , y , z
3 −x , y , − z 7 x ,− y , z
4 −x , − y , z 8 x , y ,− z
5 −x , − y , − z 9 x+1 / 2 , y+1 / 2 , z
6 −x , y , z 10 x+1 / 2 , − y+1 / 2 , − z
7 x ,− y , z 11 −x+1 / 2 , y+1 / 2 , − z
8 x , y ,− z 12 −x+1 / 2 , − y+1 / 2 , z
9 x+1 / 2 , y+1 / 2 , z 13 −x+1 / 2 , − y+1 / 2 , − z
10 x+1 / 2 , − y+1 / 2 , − z 14 −x+1 / 2 , y+1 / 2 , z
11 −x+1 / 2 , y+1 / 2 , − z 15 x+1 / 2 , − y+1 / 2 , z
12 −x+1 / 2 , − y+1 / 2 , z 16 x+1 / 2 , y+1 / 2 , − z
13 −x+1 / 2 , − y+1 / 2 , − z
14 −x+1 / 2 , y+1 / 2 , z loop_
15 x+1 / 2 , − y+1 / 2 , z _atom_site_label
16 x+1 / 2 , y+1 / 2 , − z _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_atom_site_label _atom_site_fract_x
_atom_site_type_symbol _atom_site_fract_y
_atom_site_symmetry_multiplicity _atom_site_fract_z
_atom_site_Wyckoff_label _atom_site_occupancy
_atom_site_fract_x Ga1 Ga 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_fract_y Pt1 Pt 2 b 0.50000 0.00000 0.00000 1.00000
_atom_site_fract_z Pt2 Pt 4 e 0.25000 0.25000 0.00000 1.00000
_atom_site_occupancy Ga2 Ga 4 h 0.25000 0.00000 0.50000 1.00000
V1 V 4 g 0.28000 0.00000 0.00000 1.00000 Pt3 Pt 4 j 0.00000 0.22500 0.50000 1.00000
Ir1 Ir 4 j 0.00000 0.22000 0.50000 1.00000
Ga3 Pt5 : A3B5_oC16_65_ah_bej - POSCAR
α-IrV: AB_oC8_65_j_g - POSCAR
A3B5_oC16_65_ah_bej & a , b / a , c / a , x4 , y5 −−p a r a m s=8 . 0 3 1 , 0 . 9 2 6 4 1 0 1 6 0 6 2 8 ,
AB_oC8_65_j_g & a , b / a , c / a , x1 , y2 −−p a r a m s=5 . 9 7 1 , 1 . 1 3 1 4 6 8 7 6 5 7 , ,→ 0 . 4 9 1 5 9 5 0 6 9 1 0 7 , 0 . 2 5 , 0 . 2 2 5 & Cmmm D_{ 2h }^{ 19 } # 65 ( a b e h j ) &
,→ 0 . 4 6 8 2 6 3 2 7 2 4 8 4 , 0 . 2 8 , 0 . 2 2 & Cmmm D_{ 2h }^{ 19 } # 65 ( g j ) & oC8 ,→ oC16 & & Ga3Pt5 & & K. S c h u b e r t , S . Bhan e t a l . ,
,→ & & I r V & a l p h a & B. C. G i e s s e n and N. J . G r a n t , A c t a C r y s t . ,→ N a t u r w i s s e n s c h a f t e n 47 , 303 ( 1960 )
,→ 18 , 1080−1081 ( 1965 ) 1.0000000000000000
1.0000000000000000 4 . 0 1 5 5 0 0 0 0 0 0 0 0 0 0 −3 . 7 2 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000
2 . 9 8 5 5 0 0 0 0 0 0 0 0 0 0 −3 . 3 7 8 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 4.01550000000000 3.72000000000000 0.00000000000000
2.98550000000000 3.37800000000000 0.00000000000000 0.00000000000000 0.00000000000000 3.94800000000000
0.00000000000000 0.00000000000000 2.79600000000000 Ga Pt
Ir V 3 5
2 2 Direct
Direct 0.00000000000000 0.00000000000000 0.00000000000000 Ga ( 2a )
0.22000000000000 0.78000000000000 0.50000000000000 Ir ( 4j ) 0.25000000000000 0.25000000000000 0.50000000000000 Ga ( 4h )
0.78000000000000 0.22000000000000 0.50000000000000 Ir ( 4j ) 0.75000000000000 0.75000000000000 0.50000000000000 Ga ( 4h )
0.28000000000000 0.28000000000000 0.00000000000000 V ( 4g ) 0.50000000000000 0.50000000000000 0.00000000000000 Pt ( 2b )

679
 0.00000000000000 0.50000000000000 0.00000000000000 Pt ( 4e ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.50000000000000 0.00000000000000 0.00000000000000 Pt ( 4e )
0.22500000000000 0.77500000000000 0.50000000000000 Pt ( 4j ) _chemical_name_mineral ’ ’
0.77500000000000 0.22500000000000 0.50000000000000 Pt ( 4j ) _chemical_formula_sum ’ Tl F ’

Predicted CdPt3 (“L13 ”): AB3_oC8_65_a_bf - CIF loop_

_publ_author_name
’ J . A. A. K e t e l a a r ’
# CIF f i l e
_journal_name_full
;
data_findsym−output
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
_ j o u r n a l _ v o l u m e 92
_chemical_name_mineral ’ ’
_ j o u r n a l _ y e a r 1935
_ c h e m i c a l _ f o r m u l a _ s u m ’Cd Pt3 ’
_ j o u r n a l _ p a g e _ f i r s t 30
_ j o u r n a l _ p a g e _ l a s t 38
loop_
_publ_Section_title
_publ_author_name
;
’ Gus L . W. H a r t ’
Die K r i s t a l l s t r u k t u r d e s T h a l l o f l u o r i d s
_journal_name_full
;
;
P h y s i c a l Review B
# Found i n P . B e r a s t e g u i and S . H u l l , J . S o l i d S t a t e Chem. 150 , 266−75 (
;
,→ 2000 )
_ j o u r n a l _ v o l u m e 80
_ j o u r n a l _ y e a r 2009
_ a f l o w _ p r o t o ’ AB_oF8_69_a_b ’
_ j o u r n a l _ p a g e _ f i r s t 014106
_aflow_params ’a , b / a , c / a ’
_ j o u r n a l _ p a g e _ l a s t 014106
_aflow_params_values ’ 6.08 , 0.903782894737 , 0.851973684211 ’
_publ_Section_title
_ a f l o w _ S t r u k t u r b e r i c h t ’ B24 ’
;
_ a f l o w _ P e a r s o n ’ oF8 ’
V e r i f y i n g p r e d i c t i o n s o f t h e L1$_3$ c r y s t a l s t r u c t u r e i n Cd−Pt and
,→ Pd−Pt by e x h a u s t i v e e n u m e r a t i o n
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 2 2 "
;
_symmetry_space_group_name_H−M " F m m m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 69
_ a f l o w _ p r o t o ’ AB3_oC8_65_a_bf ’
_aflow_params ’a , b / a , c / a ’
_cell_length_a 6.08000
_aflow_params_values ’ 5.82068 , 1.35259626023 , 0.493507631411 ’
_cell_length_b 5.49500
_ a f l o w _ S t r u k t u r b e r i c h t ’ L1_3 ’
_cell_length_c 5.18000
_ a f l o w _ P e a r s o n ’ oC8 ’
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−C 2 2 "
_cell_angle_gamma 90.00000
_symmetry_space_group_name_H−M "C m m m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 65
loop_
_space_group_symop_id
_cell_length_a 5.82068
_space_group_symop_operation_xyz
_cell_length_b 7.87303
1 x,y,z
_cell_length_c 2.87255
2 x ,− y ,− z
_cell_angle_alpha 90.00000
3 −x , y , − z
_cell_angle_beta 90.00000
4 −x , − y , z
_cell_angle_gamma 90.00000
5 −x , − y , − z
6 −x , y , z
loop_
7 x ,− y , z
_space_group_symop_id
8 x , y ,− z
_space_group_symop_operation_xyz
9 x , y+1 / 2 , z+1 / 2
1 x,y,z
10 x , − y+1 / 2 , − z+1 / 2
2 x ,− y ,− z
11 −x , y+1 / 2 , − z+1 / 2
3 −x , y , − z
12 −x , − y+1 / 2 , z+1 / 2
4 −x , − y , z
13 −x , − y+1 / 2 , − z+1 / 2
5 −x , − y , − z
14 −x , y+1 / 2 , z+1 / 2
6 −x , y , z
15 x , − y+1 / 2 , z+1 / 2
7 x ,− y , z
16 x , y+1 / 2 , − z+1 / 2
8 x , y ,− z
17 x+1 / 2 , y , z+1 / 2
9 x+1 / 2 , y+1 / 2 , z
18 x+1 / 2 , − y , − z+1 / 2
10 x+1 / 2 , − y+1 / 2 , − z
19 −x+1 / 2 , y , − z+1 / 2
11 −x+1 / 2 , y+1 / 2 , − z
20 −x+1 / 2 , − y , z+1 / 2
12 −x+1 / 2 , − y+1 / 2 , z
21 −x+1 / 2 , − y , − z+1 / 2
13 −x+1 / 2 , − y+1 / 2 , − z
22 −x+1 / 2 , y , z+1 / 2
14 −x+1 / 2 , y+1 / 2 , z
23 x+1 / 2 , − y , z+1 / 2
15 x+1 / 2 , − y+1 / 2 , z
24 x+1 / 2 , y , − z+1 / 2
16 x+1 / 2 , y+1 / 2 , − z
25 x+1 / 2 , y+1 / 2 , z
26 x+1 / 2 , − y+1 / 2 , − z
loop_
27 −x+1 / 2 , y+1 / 2 , − z
_atom_site_label
28 −x+1 / 2 , − y+1 / 2 , z
_atom_site_type_symbol
29 −x+1 / 2 , − y+1 / 2 , − z
_atom_site_symmetry_multiplicity
30 −x+1 / 2 , y+1 / 2 , z
_atom_site_Wyckoff_label
31 x+1 / 2 , − y+1 / 2 , z
_atom_site_fract_x
32 x+1 / 2 , y+1 / 2 , − z
_atom_site_fract_y
_atom_site_fract_z
loop_
_atom_site_occupancy
_atom_site_label
Cd1 Cd 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_type_symbol
Pt1 Pt 2 b 0.50000 0.00000 0.00000 1.00000
_atom_site_symmetry_multiplicity
Pt2 Pt 4 f 0.25000 0.25000 0.50000 1.00000
_atom_site_Wyckoff_label
_atom_site_fract_x
Predicted CdPt3 (“L13 ”): AB3_oC8_65_a_bf - POSCAR _atom_site_fract_y
_atom_site_fract_z
AB3_oC8_65_a_bf & a , b / a , c / a −−p a r a m s=5 . 8 2 0 6 8 , 1 . 3 5 2 5 9 6 2 6 0 2 3 , _atom_site_occupancy
,→ 0 . 4 9 3 5 0 7 6 3 1 4 1 1 & Cmmm D_{ 2h }^{ 19 } # 65 ( a b f ) & oC8 & L1_3 & F1 F 4 a 0.00000 0.00000 0.00000 1.00000
,→ CdPt3 & P r e d i c t e d & G.L.W. H a r t , PRB 80 , 014106 ( 2009 ) Tl1 Tl 4 b 0.00000 0.00000 0.50000 1.00000
1.0000000000000000
2 . 9 1 0 3 4 0 0 0 0 0 0 0 0 0 −3 . 9 3 6 5 1 5 0 0 0 0 0 0 0 0 0.00000000000000 TlF (B24): AB_oF8_69_a_b - POSCAR
2.91034000000000 3.93651500000000 0.00000000000000
0.00000000000000 0.00000000000000 2.87255000000000 AB_oF8_69_a_b & a , b / a , c / a −−p a r a m s=6 . 0 8 , 0 . 9 0 3 7 8 2 8 9 4 7 3 7 , 0 . 8 5 1 9 7 3 6 8 4 2 1 1 &
Cd Pt ,→ Fmmm D_{ 2h }^{ 23 } # 69 ( ab ) & oF8 & B24 & TlF & & J . A. A.
1 3 ,→ K e t e l l a r , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e − C r y s t a l l i n e
Direct ,→ M a t e r i a l s 92 , 30−38 ( 1935 )
0.00000000000000 0.00000000000000 0.00000000000000 Cd ( 2a ) 1.0000000000000000
0.50000000000000 0.50000000000000 0.00000000000000 Pt ( 2b ) 0.00000000000000 2.74750000000000 2.59000000000000
0.00000000000000 0.50000000000000 0.50000000000000 Pt ( 4f ) 3.04000000000000 0.00000000000000 2.59000000000000
0.50000000000000 0.00000000000000 0.50000000000000 Pt ( 4f ) 3.04000000000000 2.74750000000000 0.00000000000000
F Tl
TlF (B24): AB_oF8_69_a_b - CIF 1 1
Direct
# CIF f i l e 0.00000000000000 0.00000000000000 0.00000000000000 F ( 4a )
0.50000000000000 0.50000000000000 0.50000000000000 Tl ( 4b )
data_findsym−output

680
γ-Pu: A_oF8_70_a - CIF 0.87500000000000 0.87500000000000 0.87500000000000 Pu ( 8a )

# CIF f i l e TiSi2 (C54): A2B_oF24_70_e_a - CIF

data_findsym−output # CIF f i l e
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_ c h e m i c a l _ n a m e _ m i n e r a l ’gamma p l u t o n i u m ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pu ’
_chemical_name_mineral ’ Titanium D i s i l i c i d e ’
loop_ _ c h e m i c a l _ f o r m u l a _ s u m ’ T i Si2 ’
_publ_author_name
’W. H. Z a c h a r i a s e n ’ loop_
’ F . H. E l l i n g e r ’ _publ_author_name
_journal_name_full ’W. J e i t s c h k o ’
; _journal_name_full
Acta C r y s t a l l o g r a p h i c a ;
; Acta C r y s t a l l o g r a p h i c a B
_journal_volume 8 ;
_ j o u r n a l _ y e a r 1955 _ j o u r n a l _ v o l u m e 33
_ j o u r n a l _ p a g e _ f i r s t 431 _ j o u r n a l _ y e a r 1977
_ j o u r n a l _ p a g e _ l a s t 433 _ j o u r n a l _ p a g e _ f i r s t 2347
_publ_Section_title _ j o u r n a l _ p a g e _ l a s t 2348
; _publ_Section_title
C r y s t a l c h e m i c a l s t u d i e s o f t h e 5 f − s e r i e s o f e l e m e n t s . XXIV. The ;
,→ c r y s t a l s t r u c t u r e and t h e r m a l e x p a n s i o n o f $ \ gamma$−plutonium R e f i n e m e n t o f t h e c r y s t a l s t r u c t u r e o f T i S i $ _ 2 $ and some comments on
; ,→ b o n d i n g i n T i S i $ _ 2 $ and r e l a t e d compounds
;
_ a f l o w _ p r o t o ’ A_oF8_70_a ’
_aflow_params ’a , b / a , c / a ’ _ a f l o w _ p r o t o ’ A2B_oF24_70_e_a ’
_aflow_params_values ’ 3.1587 , 1.82613100326 , 3.21714629436 ’ _ a f l o w _ p a r a m s ’ a , b / a , c / a , x2 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _aflow_params_values ’ 8.2671 , 0.580614725841 , 1.0342804611 , 0.4615 ’
_ a f l o w _ P e a r s o n ’ oF8 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ C54 ’
_ a f l o w _ P e a r s o n ’ oF24 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 2uv 2vw "
_symmetry_space_group_name_H−M " F d d d : 2 " _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 2uv 2vw "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 70 _symmetry_space_group_name_H−M " F d d d : 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 70
_cell_length_a 3.15870
_cell_length_b 5.76820 _cell_length_a 8.26710
_cell_length_c 10.16200 _cell_length_b 4.80000
_cell_angle_alpha 90.00000 _cell_length_c 8.55050
_cell_angle_beta 90.00000 _cell_angle_alpha 90.00000
_cell_angle_gamma 90.00000 _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
loop_
_space_group_symop_id loop_
_space_group_symop_operation_xyz _space_group_symop_id
1 x,y,z _space_group_symop_operation_xyz
2 x , − y+3 / 4 , − z+3 / 4 1 x,y,z
3 −x+3 / 4 , y , − z+3 / 4 2 x , − y+3 / 4 , − z+3 / 4
4 −x+3 / 4 , − y+3 / 4 , z 3 −x+3 / 4 , y , − z+3 / 4
5 −x , − y , − z 4 −x+3 / 4 , − y+3 / 4 , z
6 −x , y+1 / 4 , z+1 / 4 5 −x , − y , − z
7 x+1 / 4 , − y , z+1 / 4 6 −x , y+1 / 4 , z+1 / 4
8 x+1 / 4 , y+1 / 4 , − z 7 x+1 / 4 , − y , z+1 / 4
9 x , y+1 / 2 , z+1 / 2 8 x+1 / 4 , y+1 / 4 , − z
10 x , − y+1 / 4 , − z+1 / 4 9 x , y+1 / 2 , z+1 / 2
11 −x+3 / 4 , y+1 / 2 , − z+1 / 4 10 x , − y+1 / 4 , − z+1 / 4
12 −x+3 / 4 , − y+1 / 4 , z+1 / 2 11 −x+3 / 4 , y+1 / 2 , − z+1 / 4
13 −x , − y+1 / 2 , − z+1 / 2 12 −x+3 / 4 , − y+1 / 4 , z+1 / 2
14 −x , y+3 / 4 , z+3 / 4 13 −x , − y+1 / 2 , − z+1 / 2
15 x+1 / 4 , − y+1 / 2 , z+3 / 4 14 −x , y+3 / 4 , z+3 / 4
16 x+1 / 4 , y+3 / 4 , − z+1 / 2 15 x+1 / 4 , − y+1 / 2 , z+3 / 4
17 x+1 / 2 , y , z+1 / 2 16 x+1 / 4 , y+3 / 4 , − z+1 / 2
18 x+1 / 2 , − y+3 / 4 , − z+1 / 4 17 x+1 / 2 , y , z+1 / 2
19 −x+1 / 4 , y , − z+1 / 4 18 x+1 / 2 , − y+3 / 4 , − z+1 / 4
20 −x+1 / 4 , − y+3 / 4 , z+1 / 2 19 −x+1 / 4 , y , − z+1 / 4
21 −x+1 / 2 , − y , − z+1 / 2 20 −x+1 / 4 , − y+3 / 4 , z+1 / 2
22 −x+1 / 2 , y+1 / 4 , z+3 / 4 21 −x+1 / 2 , − y , − z+1 / 2
23 x+3 / 4 , − y , z+3 / 4 22 −x+1 / 2 , y+1 / 4 , z+3 / 4
24 x+3 / 4 , y+1 / 4 , − z+1 / 2 23 x+3 / 4 , − y , z+3 / 4
25 x+1 / 2 , y+1 / 2 , z 24 x+3 / 4 , y+1 / 4 , − z+1 / 2
26 x+1 / 2 , − y+1 / 4 , − z+3 / 4 25 x+1 / 2 , y+1 / 2 , z
27 −x+1 / 4 , y+1 / 2 , − z+3 / 4 26 x+1 / 2 , − y+1 / 4 , − z+3 / 4
28 −x+1 / 4 , − y+1 / 4 , z 27 −x+1 / 4 , y+1 / 2 , − z+3 / 4
29 −x+1 / 2 , − y+1 / 2 , − z 28 −x+1 / 4 , − y+1 / 4 , z
30 −x+1 / 2 , y+3 / 4 , z+1 / 4 29 −x+1 / 2 , − y+1 / 2 , − z
31 x+3 / 4 , − y+1 / 2 , z+1 / 4 30 −x+1 / 2 , y+3 / 4 , z+1 / 4
32 x+3 / 4 , y+3 / 4 , − z 31 x+3 / 4 , − y+1 / 2 , z+1 / 4
32 x+3 / 4 , y+3 / 4 , − z
loop_
_atom_site_label loop_
_atom_site_type_symbol _atom_site_label
_atom_site_symmetry_multiplicity _atom_site_type_symbol
_atom_site_Wyckoff_label _atom_site_symmetry_multiplicity
_atom_site_fract_x _atom_site_Wyckoff_label
_atom_site_fract_y _atom_site_fract_x
_atom_site_fract_z _atom_site_fract_y
_atom_site_occupancy _atom_site_fract_z
Pu1 Pu 8 a 0.12500 0.12500 0.12500 1.00000 _atom_site_occupancy
Ti1 Ti 8 a 0.12500 0.12500 0.12500 1.00000
γ-Pu: A_oF8_70_a - POSCAR S i 1 S i 16 e 0 . 4 6 1 5 0 0 . 1 2 5 0 0 0 . 1 2 5 0 0 1 . 0 0 0 0 0

A_oF8_70_a & a , b / a , c / a −−p a r a m s=3 . 1 5 8 7 , 1 . 8 2 6 1 3 1 0 0 3 2 6 , 3 . 2 1 7 1 4 6 2 9 4 3 6 & TiSi2 (C54): A2B_oF24_70_e_a - POSCAR

,→ Fddd D_{ 2h }^{ 24 } # 70 ( a ) & oF8 & & Pu & gamma & W. H.
,→ Z a c h a r i a s e n and F . H. E l l i n g e r , A c t a C r y s t . B 8 , 431−433 ( 1955 ) A2B_oF24_70_e_a & a , b / a , c / a , x2 −−p a r a m s=8 . 2 6 7 1 , 0 . 5 8 0 6 1 4 7 2 5 8 4 1 ,
1.0000000000000000 ,→ 1 . 0 3 4 2 8 0 4 6 1 1 , 0 . 4 6 1 5 & Fddd D_{ 2h }^{ 24 } # 70 ( a e ) & oF24 &
0.00000000000000 2.88410000000000 5.08100000000000 ,→ C54 & T i S i 2 & & W. J e i t s c h k o , A c t a C r y s t . B 33 , 2347−2348 ( 1977
1.57935000000000 0.00000000000000 5.08100000000000 ,→ )
1.57935000000000 2.88410000000000 0.00000000000000 1.0000000000000000
Pu 0.00000000000000 2.40000000000000 4.27525000000000
2 4.13355000000000 0.00000000000000 4.27525000000000
Direct 4.13355000000000 2.40000000000000 0.00000000000000
0.12500000000000 0.12500000000000 0.12500000000000 Pu ( 8a ) Si Ti

681
 4 2 α-S (A16): A_oF128_70_4h - POSCAR
Direct
0.21150000000000 0.53850000000000 0.53850000000000 Si ( 16e ) A_oF128_70_4h & a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 −−p a r a m s=
0.46150000000000 0.78850000000000 0.78850000000000 Si ( 16e ) ,→ 1 0 . 4 6 4 6 , 1 . 2 2 9 4 7 8 4 3 2 0 5 , 2 . 3 3 9 8 8 8 7 6 7 8 5 , 0 . 1 4 4 1 5 , 0 . 0 4 7 3 2 , 0 . 0 4 8 6 ,
0.53850000000000 0.21150000000000 0.21150000000000 Si ( 16e ) ,→ 0 . 2 9 2 7 7 , 0 . 2 2 6 9 , 0 . 2 5 4 0 6 , 0 . 2 1 5 9 8 , 0 . 2 8 0 2 2 , 0 . 3 2 6 1 8 , 0 . 2 1 4 0 5 , 0 . 1 5 7 6 1 ,
0.78850000000000 0.46150000000000 0.46150000000000 Si ( 16e ) ,→ 0 . 3 7 9 4 7 & Fddd D_{ 2h }^{ 24 } # 70 ( h ^ 4 ) & oF128 & A16 & S & (
0.12500000000000 0.12500000000000 0.12500000000000 Ti ( 8a ) ,→ a l p h a s u l f u r ) & S . R e t t i g and J . T r o t t e r , A c t a C r y s t . C 43 ,
0.87500000000000 0.87500000000000 0.87500000000000 Ti ( 8a ) ,→ 2260−2262 ( 1987 )
1.0000000000000000
α-S (A16): A_oF128_70_4h - CIF 0.00000000000000 6.43300000000000 12.24300000000000
5.23230000000000 0.00000000000000 12.24300000000000
# CIF f i l e 5.23230000000000 6.43300000000000 0.00000000000000
S
data_findsym−output 32
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Direct
0.04823000000000 0.85457000000000 0.85713000000000 S ( 32h )
_chemical_name_mineral ’ alpha ’ 0.74007000000000 0.85713000000000 0.85457000000000 S ( 32h )
_chemical_formula_sum ’S ’ 0.85713000000000 0.74007000000000 0.04823000000000 S ( 32h )
0.85457000000000 0.04823000000000 0.74007000000000 S ( 32h )
loop_ −0 . 0 4 8 2 3 0 0 0 0 0 0 0 0 0 0.14543000000000 0.14287000000000 S ( 32h )
_publ_author_name 0.25993000000000 0.14287000000000 0.14543000000000 S ( 32h )
’ Steven J . Rettig ’ 0.14287000000000 0 . 2 5 9 9 3 0 0 0 0 0 0 0 0 0 −0 . 0 4 8 2 3 0 0 0 0 0 0 0 0 0 S ( 32h )
’ James T r o t t e r ’ 0 . 1 4 5 4 3 0 0 0 0 0 0 0 0 0 −0 . 0 4 8 2 3 0 0 0 0 0 0 0 0 0 0.25993000000000 S ( 32h )
_journal_name_full 0.27373000000000 0.73439000000000 0.68007000000000 S ( 32h )
; 0.81181000000000 0.68007000000000 0.73439000000000 S ( 32h )
Acta C r y s t a l l o g r a p h i c C 0.68007000000000 0.81181000000000 0.27373000000000 S ( 32h )
; 0.73439000000000 0.27373000000000 0.81181000000000 S ( 32h )
_ j o u r n a l _ v o l u m e 43 0.72627000000000 0.26561000000000 0.31993000000000 S ( 32h )
_ j o u r n a l _ y e a r 1987 0.18819000000000 0.31993000000000 0.26561000000000 S ( 32h )
_ j o u r n a l _ p a g e _ f i r s t 2260 0.31993000000000 0.18819000000000 0.72627000000000 S ( 32h )
_ j o u r n a l _ p a g e _ l a s t 2262 0.26561000000000 0.72627000000000 0.18819000000000 S ( 32h )
_publ_Section_title 0.32238000000000 0.82998000000000 0.73806000000000 S ( 32h )
; 0.60958000000000 0.73806000000000 0.82998000000000 S ( 32h )
Refinement of t h e s t r u c t u r e of o r t h o r h o m b i c s u l f u r , $ \ alpha$−S$_8$ 0.73806000000000 0.60958000000000 0.32238000000000 S ( 32h )
; 0.82998000000000 0.32238000000000 0.60958000000000 S ( 32h )
0.67762000000000 0.17002000000000 0.26194000000000 S ( 32h )
_ a f l o w _ p r o t o ’ A_oF128_70_4h ’ 0.39042000000000 0.26194000000000 0.17002000000000 S ( 32h )
_ a f l o w _ p a r a m s ’ a , b / a , c / a , x1 , y1 , z1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 ’ 0.26194000000000 0.39042000000000 0.67762000000000 S ( 32h )
_aflow_params_values ’ 10.4646 , 1.22947843205 , 2.33988876785 , 0.14415 , 0.17002000000000 0.67762000000000 0.39042000000000 S ( 32h )
,→ 0 . 0 4 7 3 2 , 0 . 0 4 8 6 , 0 . 2 9 2 7 7 , 0 . 2 2 6 9 , 0 . 2 5 4 0 6 , 0 . 2 1 5 9 8 , 0 . 2 8 0 2 2 , 0 . 3 2 6 1 8 , 0.25113000000000 0.00781000000000 0.56409000000000 S ( 32h )
,→ 0 . 2 1 4 0 5 , 0 . 1 5 7 6 1 , 0 . 3 7 9 4 7 ’ 0.67697000000000 0.56409000000000 0.00781000000000 S ( 32h )
_ a f l o w _ S t r u k t u r b e r i c h t ’ A16 ’ 0.56409000000000 0.67697000000000 0.25113000000000 S ( 32h )
_ a f l o w _ P e a r s o n ’ oF128 ’ 0.00781000000000 0.25113000000000 0.67697000000000 S ( 32h )
0 . 7 4 8 8 7 0 0 0 0 0 0 0 0 0 −0 . 0 0 7 8 1 0 0 0 0 0 0 0 0 0 0.43591000000000 S ( 32h )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 2uv 2vw " 0.32303000000000 0 . 4 3 5 9 1 0 0 0 0 0 0 0 0 0 −0 . 0 0 7 8 1 0 0 0 0 0 0 0 0 0 S ( 32h )
_symmetry_space_group_name_H−M " F d d d : 2 " 0.43591000000000 0.32303000000000 0.74887000000000 S ( 32h )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 70 −0 . 0 0 7 8 1 0 0 0 0 0 0 0 0 0 0.74887000000000 0.32303000000000 S ( 32h )

_cell_length_a 10.46460 ReSi2 : AB2_oI6_71_a_i - CIF

_cell_length_b 12.86600
_cell_length_c 24.48600 # CIF f i l e
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 data_findsym−output
_cell_angle_gamma 90.00000 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_ _chemical_name_mineral ’ ’
_space_group_symop_id _ c h e m i c a l _ f o r m u l a _ s u m ’ Re Si2 ’
_space_group_symop_operation_xyz
1 x,y,z loop_
2 x , − y+3 / 4 , − z+3 / 4 _publ_author_name
3 −x+3 / 4 , y , − z+3 / 4 ’ T. S i e g r i s t ’
4 −x+3 / 4 , − y+3 / 4 , z ’ F. Hulliger ’
5 −x , − y , − z ’ G. T r a v a g l i n i ’
6 −x , y+1 / 4 , z+1 / 4 _journal_name_full
7 x+1 / 4 , − y , z+1 / 4 ;
8 x+1 / 4 , y+1 / 4 , − z J o u r n a l o f t h e L e s s Common M e t a l s
9 x , y+1 / 2 , z+1 / 2 ;
10 x , − y+1 / 4 , − z+1 / 4 _ j o u r n a l _ v o l u m e 92
11 −x+3 / 4 , y+1 / 2 , − z+1 / 4 _ j o u r n a l _ y e a r 1983
12 −x+3 / 4 , − y+1 / 4 , z+1 / 2 _ j o u r n a l _ p a g e _ f i r s t 119
13 −x , − y+1 / 2 , − z+1 / 2 _ j o u r n a l _ p a g e _ l a s t 129
14 −x , y+3 / 4 , z+3 / 4 _publ_Section_title
15 x+1 / 4 , − y+1 / 2 , z+3 / 4 ;
16 x+1 / 4 , y+3 / 4 , − z+1 / 2 The c r y s t a l s t r u c t u r e and some p r o p e r t i e s o f ReSi$_2$
17 x+1 / 2 , y , z+1 / 2 ;
18 x+1 / 2 , − y+3 / 4 , − z+1 / 4
19 −x+1 / 4 , y , − z+1 / 4 _ a f l o w _ p r o t o ’ AB2_oI6_71_a_i ’
20 −x+1 / 4 , − y+3 / 4 , z+1 / 2 _ a f l o w _ p a r a m s ’ a , b / a , c / a , z2 ’
21 −x+1 / 2 , − y , − z+1 / 2 _aflow_params_values ’ 3.144 , 0.994910941476 , 2.44179389313 , 0.339 ’
22 −x+1 / 2 , y+1 / 4 , z+3 / 4 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
23 x+3 / 4 , − y , z+3 / 4 _ a f l o w _ P e a r s o n ’ oI6 ’
24 x+3 / 4 , y+1 / 4 , − z+1 / 2
25 x+1 / 2 , y+1 / 2 , z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2 2 "
26 x+1 / 2 , − y+1 / 4 , − z+3 / 4 _symmetry_space_group_name_H−M " I m m m"
27 −x+1 / 4 , y+1 / 2 , − z+3 / 4 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 71
28 −x+1 / 4 , − y+1 / 4 , z
29 −x+1 / 2 , − y+1 / 2 , − z _cell_length_a 3.14400
30 −x+1 / 2 , y+3 / 4 , z+1 / 4 _cell_length_b 3.12800
31 x+3 / 4 , − y+1 / 2 , z+1 / 4 _cell_length_c 7.67700
32 x+3 / 4 , y+3 / 4 , − z _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
loop_ _cell_angle_gamma 90.00000
_atom_site_label
_atom_site_type_symbol loop_
_atom_site_symmetry_multiplicity _space_group_symop_id
_atom_site_Wyckoff_label _space_group_symop_operation_xyz
_atom_site_fract_x 1 x,y,z
_atom_site_fract_y 2 x ,− y ,− z
_atom_site_fract_z 3 −x , y , − z
_atom_site_occupancy 4 −x , − y , z
S1 S 32 h 0 . 1 4 4 1 5 0 . 0 4 7 3 2 0 . 0 4 8 6 0 1.00000 5 −x , − y , − z
S2 S 32 h 0 . 2 9 2 7 7 0 . 2 2 6 9 0 0 . 2 5 4 0 6 1.00000 6 −x , y , z
S3 S 32 h 0 . 2 1 5 9 8 0 . 2 8 0 2 2 0 . 3 2 6 1 8 1.00000 7 x ,− y , z
S4 S 32 h 0 . 2 1 4 0 5 0 . 1 5 7 6 1 0 . 3 7 9 4 7 1.00000 8 x , y ,− z
9 x+1 / 2 , y+1 / 2 , z+1 / 2

682
10 x+1 / 2 , − y+1 / 2 , − z+1 / 2 13 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
11 −x+1 / 2 , y+1 / 2 , − z+1 / 2 14 −x+1 / 2 , y+1 / 2 , z+1 / 2
12 −x+1 / 2 , − y+1 / 2 , z+1 / 2 15 x+1 / 2 , − y+1 / 2 , z+1 / 2
13 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 16 x+1 / 2 , y+1 / 2 , − z+1 / 2
14 −x+1 / 2 , y+1 / 2 , z+1 / 2
15 x+1 / 2 , − y+1 / 2 , z+1 / 2 loop_
16 x+1 / 2 , y+1 / 2 , − z+1 / 2 _atom_site_label
_atom_site_type_symbol
loop_ _atom_site_symmetry_multiplicity
_atom_site_label _atom_site_Wyckoff_label
_atom_site_type_symbol _atom_site_fract_x
_atom_site_symmetry_multiplicity _atom_site_fract_y
_atom_site_Wyckoff_label _atom_site_fract_z
_atom_site_fract_x _atom_site_occupancy
_atom_site_fract_y Mo1 Mo 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_fract_z Pt1 Pt 4 g 0.00000 0.35333 0.00000 1.00000
_atom_site_occupancy
Re1 Re 2 a 0.00000 0.00000 0.00000 1.00000 MoPt2 : AB2_oI6_71_a_g - POSCAR
Si1 Si 4 i 0.00000 0.00000 0.33900 1.00000
AB2_oI6_71_a_g & a , b / a , c / a , y2 −−p a r a m s=2 . 7 5 9 8 4 , 2 . 9 9 9 9 9 6 3 7 6 6 , 1 . 4 2 4 1 1 1 5 4 2 7
ReSi2 : AB2_oI6_71_a_i - POSCAR ,→ , 0 . 3 5 3 3 3 & Immm D_{ 2h }^{ 25 } # 71 ( ag ) & o I 6 & & MoPt_2 & &
,→ K. S c h u b e r t e t a l . , N a t u r w i s s e n s c h a f t e n 43 , 248−249 ( 1956 )
AB2_oI6_71_a_i & a , b / a , c / a , z2 −−p a r a m s=3 . 1 4 4 , 0 . 9 9 4 9 1 0 9 4 1 4 7 6 , 1.0000000000000000
,→ 2 . 4 4 1 7 9 3 8 9 3 1 3 , 0 . 3 3 9 & Immm D_{ 2h }^{ 25 } # 71 ( a i ) & o I 6 & & −1 . 3 7 9 9 1 8 8 8 0 0 0 0 0 0 4.13975665000000 1.96516050000000
,→ ReSi2 & & T . S i e g r i s t , F . H u l l i g e r and G. T r a v a g l i n i , J . 1 . 3 7 9 9 1 8 8 8 0 0 0 0 0 0 −4 . 1 3 9 7 5 6 6 5 0 0 0 0 0 0 1.96516050000000
,→ Less−Common M e t a l s 92 , 119−129 ( 1983 ) 1.37991888000000 4 . 1 3 9 7 5 6 6 5 0 0 0 0 0 0 −1 . 9 6 5 1 6 0 5 0 0 0 0 0 0 0
1.0000000000000000 Mo Pt
−1 . 5 6 4 0 0 0 0 0 0 0 0 0 0 0 1.57200000000000 3.83850000000000 1 2
1 . 5 6 4 0 0 0 0 0 0 0 0 0 0 0 −1 . 5 7 2 0 0 0 0 0 0 0 0 0 0 0 3.83850000000000 Direct
1.56400000000000 1 . 5 7 2 0 0 0 0 0 0 0 0 0 0 0 −3 . 8 3 8 5 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.00000000000000 0.00000000000000 Mo ( 2a )
Re Si 0.35333333000000 0.00000000000000 0.35333333000000 Pt ( 4g )
1 2 0.64666667000000 0.00000000000000 0.64666667000000 Pt ( 4g )
Direct
0.00000000000000 0.00000000000000 0.00000000000000 Re ( 2a ) SiS2 : A2B_oI12_72_j_a - CIF
0.33900000000000 0.33900000000000 0.00000000000000 Si ( 4i )
0.66100000000000 0.66100000000000 0.00000000000000 Si ( 4i )
# CIF f i l e

MoPt2 : AB2_oI6_71_a_g - CIF data_findsym−output

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_chemical_name_mineral ’ S i l i c o n Disuphide ’
data_findsym−output _ c h e m i c a l _ f o r m u l a _ s u m ’ S i S2 ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_chemical_name_mineral ’ ’ _publ_author_name
_ c h e m i c a l _ f o r m u l a _ s u m ’Mo Pt2 ’ ’ Johannes Peters ’
’ B e r n t Krebs ’
loop_ _journal_name_full
_publ_author_name ;
’ K. S c h u b e r t ’ Acta C r y s t a l l o g r a p h i c B
’W. B u r k h a r d t ’ ;
’ P. Esslinger ’ _ j o u r n a l _ v o l u m e 38
’ E . G\ " { u } n z e l ’ _ j o u r n a l _ y e a r 1982
’ H. G. M e i s s n e r ’ _ j o u r n a l _ p a g e _ f i r s t 1270
’W. S c h ü t t ’ _ j o u r n a l _ p a g e _ l a s t 1272
’ J . Wegst ’ _publ_Section_title
’ M. Wilkens ’ ;
_journal_name_full S i l i c o n d i s u l p h i d e and s i l i c o n d i s e l e n i d e : a r e i n v e s t i g a t i o n
; ;
Naturwissenschaften
; _ a f l o w _ p r o t o ’ A2B_oI12_72_j_a ’
_ j o u r n a l _ v o l u m e 43 _ a f l o w _ p a r a m s ’ a , b / a , c / a , x2 , y2 ’
_ j o u r n a l _ y e a r 1956 _aflow_params_values ’ 9.583 , 0.585829072316 , 0.578837524783 , 0.1182 , 0.2088 ’
_ j o u r n a l _ p a g e _ f i r s t 248 _ a f l o w _ S t r u k t u r b e r i c h t ’ C42 ’
_ j o u r n a l _ p a g e _ l a s t 249 _ a f l o w _ P e a r s o n ’ oI12 ’
_publ_Section_title
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2 2c "
E i n i g e s t r u k t u r e l l e E r g e b n i s s e an m e t a l l i s c h e n P h a s e n _symmetry_space_group_name_H−M " I b a m"
; _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 72

# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / _cell_length_a 9.58300

,→ s d _ 1 2 5 0 5 9 1 _cell_length_b 5.61400
_cell_length_c 5.54700
_ a f l o w _ p r o t o ’ AB2_oI6_71_a_g ’ _cell_angle_alpha 90.00000
_ a f l o w _ p a r a m s ’ a , b / a , c / a , y2 ’ _cell_angle_beta 90.00000
_aflow_params_values ’ 2.75984 , 2.9999963766 , 1.4241115427 , 0.35333 ’ _cell_angle_gamma 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ P e a r s o n ’ oI6 ’ loop_
_space_group_symop_id
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2 2 " _space_group_symop_operation_xyz
_symmetry_space_group_name_H−M " I m m m" 1 x,y,z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 71 2 x , − y , − z+1 / 2
3 −x , y , − z+1 / 2
_cell_length_a 2.75984 4 −x , − y , z
_cell_length_b 8.27951 5 −x , − y , − z
_cell_length_c 3.93032 6 −x , y , z+1 / 2
_cell_angle_alpha 90.00000 7 x , − y , z+1 / 2
_cell_angle_beta 90.00000 8 x , y ,− z
_cell_angle_gamma 90.00000 9 x+1 / 2 , y+1 / 2 , z+1 / 2
10 x+1 / 2 , − y+1 / 2 , − z
loop_ 11 −x+1 / 2 , y+1 / 2 , − z
_space_group_symop_id 12 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_space_group_symop_operation_xyz 13 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
1 x,y,z 14 −x+1 / 2 , y+1 / 2 , z
2 x ,− y ,− z 15 x+1 / 2 , − y+1 / 2 , z
3 −x , y , − z 16 x+1 / 2 , y+1 / 2 , − z+1 / 2
4 −x , − y , z
5 −x , − y , − z loop_
6 −x , y , z _atom_site_label
7 x ,− y , z _atom_site_type_symbol
8 x , y ,− z _atom_site_symmetry_multiplicity
9 x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_Wyckoff_label
10 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _atom_site_fract_x
11 −x+1 / 2 , y+1 / 2 , − z+1 / 2 _atom_site_fract_y
12 −x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_fract_z

683
_atom_site_occupancy AB4C_tI12_82_c_g_a & a , c / a , x3 , y3 , z3 −−p a r a m s=4 . 3 4 0 4 , 1 . 5 3 2 1 6 2 9 3 4 2 9 , 0 . 2 5 6 ,
Si1 Si 4 a 0.00000 0.00000 0.25000 1.00000 ,→ 0 . 2 5 6 6 , 0 . 3 7 2 2 & I (− 4 ) S_4 ^ 2 # 82 ( a c g ) & t I 1 2 & H0_7 & BPO4
S1 S 8 j 0.11820 0.20880 0.00000 1.00000 ,→ & & M. S c h m i d t e t a l . , Z . A n o r g . A l l g . Chem. 630 , 655−662 ( 2004
,→ )
SiS2 : A2B_oI12_72_j_a - POSCAR 1.0000000000000000
−2 . 1 7 0 2 0 0 0 0 0 0 0 0 0 0 2.17020000000000 3.32510000000000
2 . 1 7 0 2 0 0 0 0 0 0 0 0 0 0 −2 . 1 7 0 2 0 0 0 0 0 0 0 0 0 0 3.32510000000000
A2B_oI12_72_j_a & a , b / a , c / a , x2 , y2 −−p a r a m s=9 . 5 8 3 , 0 . 5 8 5 8 2 9 0 7 2 3 1 6 ,
2.17020000000000 2 . 1 7 0 2 0 0 0 0 0 0 0 0 0 0 −3 . 3 2 5 1 0 0 0 0 0 0 0 0 0 0
,→ 0 . 5 7 8 8 3 7 5 2 4 7 8 3 , 0 . 1 1 8 2 , 0 . 2 0 8 8 & Ibam D_{ 2h }^{ 26 } # 72 ( a j ) &
B O P
,→ o I 1 2 & C42 & S i S 2 & & J . P e t e r s and B. Krebs , A c t a C r y s t . B 38 ,
1 4 1
,→ 1270−1272 ( 1982 )
Direct
1.0000000000000000
0.75000000000000 0.25000000000000 0.50000000000000 B ( 2c )
−4 . 7 9 1 5 0 0 0 0 0 0 0 0 0 0 2.80700000000000 2.77350000000000
0.11560000000000 0.11620000000000 0.48740000000000 O ( 8g )
4 . 7 9 1 5 0 0 0 0 0 0 0 0 0 0 −2 . 8 0 7 0 0 0 0 0 0 0 0 0 0 0 2.77350000000000
0.37180000000000 0.88440000000000 0.00060000000000 O ( 8g )
4.79150000000000 2 . 8 0 7 0 0 0 0 0 0 0 0 0 0 0 −2 . 7 7 3 5 0 0 0 0 0 0 0 0 0 0
0.62880000000000 0.62820000000000 0.51260000000000 O ( 8g )
S Si
0.88380000000000 0 . 3 7 1 2 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 6 0 0 0 0 0 0 0 0 0 0 O ( 8g )
4 2
0.00000000000000 0.00000000000000 0.00000000000000 P ( 2a )
Direct
0.20880000000000 0.11820000000000 0.32700000000000 S ( 8j )
0.29120000000000 0 . 6 1 8 2 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 6 0 0 0 0 0 0 0 0 0 0 S ( 8j ) CdAl2 S4 (E3): A2BC4_tI14_82_bc_a_g - CIF
0.70880000000000 0.38180000000000 0.09060000000000 S ( 8j )
0.79120000000000 0.88180000000000 0.67300000000000 S ( 8j ) # CIF f i l e
0.25000000000000 0.25000000000000 0.00000000000000 Si ( 4a )
0.75000000000000 0.75000000000000 0.00000000000000 Si ( 4a ) data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
BPO4 (H07 ): AB4C_tI12_82_c_g_a - CIF
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Cd Al2 S4 ’
# CIF f i l e
loop_
data_findsym−output _publ_author_name
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’ H a r r y Hahn ’
’G\ " { u } n t e r Frank ’
_chemical_name_mineral ’ ’ ’ Wilhelm K l i n g l e r ’
_ c h e m i c a l _ f o r m u l a _ s u m ’B P O4 ’ ’ Anne−Dorothee S t \ " { o } r g e r ’
’ Georg S t \ " { o } r g e r ’
loop_ _journal_name_full
_publ_author_name ;
’ M. Schmidt ’ Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
’ B. Ewald ’ ;
’ Yu. P r o t s ’ _ j o u r n a l _ v o l u m e 279
’ R. C a r d o s o − G i l ’ _ j o u r n a l _ y e a r 1955
’ M. A r m b r ü s t e r ’ _ j o u r n a l _ p a g e _ f i r s t 241
’ I . Loa ’ _ j o u r n a l _ p a g e _ l a s t 270
’ L . Zhang ’ _publ_Section_title
’ Ya−Xi Huang ’ ;
’ U. Schwarz ’ U n t e r s u c h u n g e n \ " { u } b e r t e r n \ " { a } r e C h a l k o g e n i d e . V I . \ " {U} b e r t e r n \ " { a
’ R. Kniep ’ ,→ } r e C h a l o g e n i d e d e s Aluminiums , G a l l i u m s und I n d i u m s m i t Zink ,
_journal_name_full ,→ Cadmium und Q u e c k s i l b e r
; ;
Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
; # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
_ j o u r n a l _ v o l u m e 630 ,→ s d _ 0 3 0 1 4 2 8
_ j o u r n a l _ y e a r 2004
_ j o u r n a l _ p a g e _ f i r s t 655 _ a f l o w _ p r o t o ’ A2BC4_tI14_82_bc_a_g ’
_ j o u r n a l _ p a g e _ l a s t 662 _ a f l o w _ p a r a m s ’ a , c / a , x4 , y4 , z4 ’
_publ_Section_title _aflow_params_values ’ 5.55 , 1.85585585586 , 0.26 , 0.25 , 0.13 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ E3 ’
Growth and C h a r a c t e r i z a t i o n o f BPO$_4$ S i n g l e C r y s t a l s _aflow_Pearson ’ tI14 ’
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4 "
_ a f l o w _ p r o t o ’ AB4C_tI12_82_c_g_a ’ _symmetry_space_group_name_H−M " I −4 "
_ a f l o w _ p a r a m s ’ a , c / a , x3 , y3 , z3 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 82
_aflow_params_values ’ 4.3404 , 1.53216293429 , 0.256 , 0.2566 , 0.3722 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ H0_7 ’ _cell_length_a 5.55000
_aflow_Pearson ’ tI12 ’ _cell_length_b 5.55000
_cell_length_c 10.30000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4 " _cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M " I −4 " _cell_angle_beta 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 82 _cell_angle_gamma 90.00000
_cell_length_a 4.34040 loop_
_cell_length_b 4.34040 _space_group_symop_id
_cell_length_c 6.65020 _space_group_symop_operation_xyz
_cell_angle_alpha 90.00000 1 x,y,z
_cell_angle_beta 90.00000 2 −x , − y , z
_cell_angle_gamma 90.00000 3 y ,− x ,− z
4 −y , x , − z
loop_ 5 x+1 / 2 , y+1 / 2 , z+1 / 2
_space_group_symop_id 6 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_space_group_symop_operation_xyz 7 y+1 / 2 , − x+1 / 2 , − z+1 / 2
1 x,y,z 8 −y+1 / 2 , x+1 / 2 , − z+1 / 2
2 −x , − y , z
3 y ,− x ,− z loop_
4 −y , x , − z _atom_site_label
5 x+1 / 2 , y+1 / 2 , z+1 / 2 _atom_site_type_symbol
6 −x+1 / 2 , − y+1 / 2 , z+1 / 2 _atom_site_symmetry_multiplicity
7 y+1 / 2 , − x+1 / 2 , − z+1 / 2 _atom_site_Wyckoff_label
8 −y+1 / 2 , x+1 / 2 , − z+1 / 2 _atom_site_fract_x
_atom_site_fract_y
loop_ _atom_site_fract_z
_atom_site_label _atom_site_occupancy
_atom_site_type_symbol Cd1 Cd 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_symmetry_multiplicity Al1 Al 2 b 0.00000 0.00000 0.50000 1.00000
_atom_site_Wyckoff_label Al2 Al 2 c 0.00000 0.50000 0.25000 1.00000
_atom_site_fract_x S1 S 8 g 0.26000 0.25000 0.13000 1.00000
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy CdAl2 S4 (E3): A2BC4_tI14_82_bc_a_g - POSCAR
P1 P 2 a 0.00000 0.00000 0.00000 1.00000
B1 B 2 c 0.00000 0.50000 0.25000 1.00000 A2BC4_tI14_82_bc_a_g & a , c / a , x4 , y4 , z4 −−p a r a m s=5 . 5 5 , 1 . 8 5 5 8 5 5 8 5 5 8 6 , 0 . 2 6 ,
O1 O 8 g 0.25600 0.25660 0.37220 1.00000 ,→ 0 . 2 5 , 0 . 1 3 & I (− 4 ) S_4 ^ 2 # 82 ( a b c g ) & t I 1 4 & E3 & CdAl2S4 &
,→ & H. Hahn e t a l . , Z . a n o r g . a l l g . Chemie 279 , 241−270 ( 1955 )
1.0000000000000000
BPO4 (H07 ): AB4C_tI12_82_c_g_a - POSCAR
−2 . 7 7 5 0 0 0 0 0 0 0 0 0 0 0 2.77500000000000 5.15000000000000
2 . 7 7 5 0 0 0 0 0 0 0 0 0 0 0 −2 . 7 7 5 0 0 0 0 0 0 0 0 0 0 0 5.15000000000000
2.77500000000000 2 . 7 7 5 0 0 0 0 0 0 0 0 0 0 0 −5 . 1 5 0 0 0 0 0 0 0 0 0 0 0 0

684
 Al Cd S 0.19361000000000 0.30754000000000 0.77096000000000 S ( 8k )
2 1 4 0.30754000000000 0.80639000000000 0.27096000000000 S ( 8k )
Direct 0.30754000000000 0.80639000000000 0.72904000000000 S ( 8k )
0.50000000000000 0.50000000000000 0.00000000000000 Al ( 2b ) 0.69246000000000 0.19361000000000 0.27096000000000 S ( 8k )
0.75000000000000 0.25000000000000 0.50000000000000 Al ( 2c ) 0.69246000000000 0.19361000000000 0.72904000000000 S ( 8k )
0.00000000000000 0.00000000000000 0.00000000000000 Cd ( 2a ) 0.80639000000000 0.69246000000000 0.22904000000000 S ( 8k )
0.13000000000000 0.62000000000000 0.01000000000000 S ( 8g ) 0.80639000000000 0.69246000000000 0.77096000000000 S ( 8k )
0.38000000000000 0.39000000000000 0.51000000000000 S ( 8g )
0.61000000000000 0.12000000000000 −0 . 0 1 0 0 0 0 0 0 0 0 0 0 0 0 S ( 8g ) Ti5 Te4 : A4B5_tI18_87_h_ah - CIF
0.88000000000000 0.87000000000000 0.49000000000000 S ( 8g )
# CIF f i l e
PdS (B34): AB_tP16_84_cej_k - CIF
data_findsym−output
# CIF f i l e _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

data_findsym−output _chemical_name_mineral ’ Titanium t e l l u r i d e ’

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ c h e m i c a l _ f o r m u l a _ s u m ’ T i 5 Te4 ’

_chemical_name_mineral ’ ’ loop_
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pd S ’ _publ_author_name
’ F . Gr \ o n v o l d ’
loop_ ’ A. K j e k s h u s ’
_publ_author_name ’ F . Raaum ’
’ N a t h a n i e l E. Brese ’ _journal_name_full
’ Philip J. Squattrito ’ ;
’ James A. I b e r s ’ Acta C r y s t a l l o g r a p h i c a
_journal_name_full ;
; _ j o u r n a l _ v o l u m e 14
Acta C r y s t a l l o g r a p h i c a C _ j o u r n a l _ y e a r 1961
; _ j o u r n a l _ p a g e _ f i r s t 930
_ j o u r n a l _ v o l u m e 41 _ j o u r n a l _ p a g e _ l a s t 934
_ j o u r n a l _ y e a r 1985 _publ_Section_title
_ j o u r n a l _ p a g e _ f i r s t 1829 ;
_ j o u r n a l _ p a g e _ l a s t 1830 The c r y s t a l s t r u c t u r e o f Ti$_5$Te$_4$
_publ_Section_title ;
;
R e i n v e s t i g a t i o n o f t h e s t r u c t u r e o f PdS # Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 5321
;
_ a f l o w _ p r o t o ’ A4B5_tI18_87_h_ah ’
_ a f l o w _ p r o t o ’ AB_tP16_84_cej_k ’ _ a f l o w _ p a r a m s ’ a , c / a , x2 , y2 , x3 , y3 ’
_ a f l o w _ p a r a m s ’ a , c / a , x3 , y3 , x4 , y4 , z4 ’ _aflow_params_values ’ 10.164 , 0.37111373475 , 0.2797 ,− 0.0589 , 0.3752 , 0.6856 ’
_aflow_params_values ’ 6.429 , 1.02830922383 , 0.46779 , 0.25713 , 0.19361 , _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
,→ 0 . 3 0 7 5 4 , 0 . 2 2 9 0 4 ’ _aflow_Pearson ’ tI18 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ B34 ’
_ a f l o w _ P e a r s o n ’ tP16 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 "
_symmetry_space_group_name_H−M " I 4 /m"
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4c " _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 87
_symmetry_space_group_name_H−M " P 42 /m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 84 _cell_length_a 10.16400
_cell_length_b 10.16400
_cell_length_a 6.42900 _cell_length_c 3.77200
_cell_length_b 6.42900 _cell_angle_alpha 90.00000
_cell_length_c 6.61100 _cell_angle_beta 90.00000
_cell_angle_alpha 90.00000 _cell_angle_gamma 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000 loop_
_space_group_symop_id
loop_ _space_group_symop_operation_xyz
_space_group_symop_id 1 x,y,z
_space_group_symop_operation_xyz 2 −x , − y , z
1 x,y,z 3 −y , x , z
2 −x , − y , z 4 y ,− x , z
3 −y , x , z+1 / 2 5 −x , − y , − z
4 y , − x , z+1 / 2 6 x , y ,− z
5 −x , − y , − z 7 y ,− x ,− z
6 x , y ,− z 8 −y , x , − z
7 y , − x , − z+1 / 2 9 x+1 / 2 , y+1 / 2 , z+1 / 2
8 −y , x , − z+1 / 2 10 −x+1 / 2 , − y+1 / 2 , z+1 / 2
11 −y+1 / 2 , x+1 / 2 , z+1 / 2
loop_ 12 y+1 / 2 , − x+1 / 2 , z+1 / 2
_atom_site_label 13 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_type_symbol 14 x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_symmetry_multiplicity 15 y+1 / 2 , − x+1 / 2 , − z+1 / 2
_atom_site_Wyckoff_label 16 −y+1 / 2 , x+1 / 2 , − z+1 / 2
_atom_site_fract_x
_atom_site_fract_y loop_
_atom_site_fract_z _atom_site_label
_atom_site_occupancy _atom_site_type_symbol
Pd1 Pd 2 c 0.00000 0.50000 0.00000 1.00000 _atom_site_symmetry_multiplicity
Pd2 Pd 2 e 0.00000 0.00000 0.25000 1.00000 _atom_site_Wyckoff_label
Pd3 Pd 4 j 0.46779 0.25713 0.00000 1.00000 _atom_site_fract_x
S1 S 8 k 0.19361 0.30754 0.22904 1.00000 _atom_site_fract_y
_atom_site_fract_z
PdS (B34): AB_tP16_84_cej_k - POSCAR _atom_site_occupancy
Ti1 Ti 2 a 0.00000 0.00000 0.00000 1.00000
Te1 Te 8 h 0.27970 −0.05890 0.00000 1.00000
A B _ t P 1 6 _ 8 4 _c e j_ k & a , c / a , x3 , y3 , x4 , y4 , z4 −−p a r a m s=6 . 4 2 9 , 1 . 0 2 8 3 0 9 2 2 3 8 3 ,
Ti2 Ti 8 h 0.37520 0.68560 0.00000 1.00000
,→ 0 . 4 6 7 7 9 , 0 . 2 5 7 1 3 , 0 . 1 9 3 6 1 , 0 . 3 0 7 5 4 , 0 . 2 2 9 0 4 & P4_2 /m C_{ 4h }^ 2 #
,→ 84 ( c e j k ) & t P 1 6 & B34 & PdS & & N. E . B r e s e , P . J . S q u a r t t r i t o
,→ and J . A. I b e r s , A c t a C r y s t . C 41 , 1829−1830 ( 1985 ) Ti5 Te4 : A4B5_tI18_87_h_ah - POSCAR
1.0000000000000000
6.42900000000000 0.00000000000000 0.00000000000000 A4B5_tI18_87_h_ah & a , c / a , x2 , y2 , x3 , y3 −−p a r a m s=1 0 . 1 6 4 , 0 . 3 7 1 1 1 3 7 3 4 7 5 ,
0.00000000000000 6.42900000000000 0.00000000000000 ,→ 0 . 2 7 9 7 , − 0 . 0 5 8 9 , 0 . 3 7 5 2 , 0 . 6 8 5 6 & I 4 /m C_{ 2h }^ 5 # 87 ( ah ^ 2 ) &
0.00000000000000 0.00000000000000 6.61100000000000 ,→ t I 1 8 & & Ti5Te4 & & F . Gronvold , A. K j e k s h u s and F . Raaum , A c t a
Pd S ,→ C r y s t . 14 , 930−934 ( 1961 )
8 8 1.0000000000000000
Direct −5 . 0 8 2 0 0 0 0 0 0 0 0 0 0 0 5.08200000000000 1.88600000000000
0.00000000000000 0.50000000000000 0.00000000000000 Pd ( 2c ) 5 . 0 8 2 0 0 0 0 0 0 0 0 0 0 0 −5 . 0 8 2 0 0 0 0 0 0 0 0 0 0 0 1.88600000000000
0.50000000000000 0.00000000000000 0.50000000000000 Pd ( 2c ) 5.08200000000000 5 . 0 8 2 0 0 0 0 0 0 0 0 0 0 0 −1 . 8 8 6 0 0 0 0 0 0 0 0 0 0 0
0.00000000000000 0.00000000000000 0.25000000000000 Pd ( 2e ) Te Ti
0.00000000000000 0.00000000000000 0.75000000000000 Pd ( 2e ) 4 5
0.25713200000000 0.53220800000000 0.50000000000000 Pd ( 4j ) Direct
0.46779200000000 0.25713200000000 0.00000000000000 Pd ( 4j ) −0 . 0 5 8 9 0 0 0 0 0 0 0 0 0 0 0.27970000000000 0.22080000000000 Te ( 8h )
0.53220800000000 0.74286800000000 0.00000000000000 Pd ( 4j ) 0.05890000000000 0.72030000000000 0.77920000000000 Te ( 8h )
0.74286800000000 0.46779200000000 0.50000000000000 Pd ( 4j ) 0.27970000000000 0.05890000000000 0.33860000000000 Te ( 8h )
0.19361000000000 0.30754000000000 0.22904000000000 S ( 8k ) 0 . 7 2 0 3 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 8 9 0 0 0 0 0 0 0 0 0 0 0.66140000000000 Te ( 8h )

685
 0.00000000000000 0.00000000000000 0.00000000000000 Ti ( 2a ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.31440000000000 0.62480000000000 −0 . 0 6 0 8 0 0 0 0 0 0 0 0 0 0 Ti ( 8h )
0.37520000000000 0.31440000000000 0.68960000000000 Ti ( 8h ) _ c h e m i c a l _ n a m e _ m i n e r a l ’ low ( a l p h a ) C r i s t o b a l i t e ’
0.62480000000000 0.68560000000000 0.31040000000000 Ti ( 8h ) _ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’
0.68560000000000 0.37520000000000 0.06080000000000 Ti ( 8h )
loop_
Ni4 Mo (D1a ): AB4_tI10_87_a_h - CIF _publ_author_name
’ J . J . Pluth ’
’ J . V. Smith ’
# CIF f i l e
’ J . Faber , J r . ’
_journal_name_full
data_findsym−output
;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Journal of Applied Physics
;
_chemical_name_mineral ’ ’
_ j o u r n a l _ v o l u m e 57
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ni4 Mo’
_ j o u r n a l _ y e a r 1985
_ j o u r n a l _ p a g e _ f i r s t 1045
loop_
_ j o u r n a l _ p a g e _ l a s t 1049
_publ_author_name
_publ_Section_title
’ David H a r k e r ’
;
_journal_name_full
C r y s t a l s t r u c t u r e o f low c r i s t o b a l i t e a t 10 , 293 , and 473 K: V a r i a t i o n
;
,→ o f f r a m e w o r k g e o m e t r y w i t h t e m p e r a t u r e
J o u r n a l of Chemical P h y s i c s
;
;
_ j o u r n a l _ v o l u m e 12
# Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 4759
_ j o u r n a l _ y e a r 1944
_ j o u r n a l _ p a g e _ f i r s t 315
_ a f l o w _ p r o t o ’ A2B_tP12_92_b_a ’
_ j o u r n a l _ p a g e _ l a s t 315
_ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , y2 , z2 ’
_publ_Section_title
_aflow_params_values ’ 4.957 , 1.39001412144 , 0.3047 , 0.2381 , 0.1109 , 0.1826 ’
;
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
The C r y s t a l S t r u c t u r e o f Ni$_4$Mo
_ a f l o w _ P e a r s o n ’ tP12 ’
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 4abw 2nw "
_ a f l o w _ p r o t o ’ AB4_tI10_87_a_h ’
_symmetry_space_group_name_H−M " P 41 21 2 "
_ a f l o w _ p a r a m s ’ a , c / a , x2 , y2 ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 92
_aflow_params_values ’ 5.72 , 0.623076923077 , 0.4 , 0.8 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D1_a ’
_cell_length_a 4.95700
_aflow_Pearson ’ tI10 ’
_cell_length_b 4.95700
_cell_length_c 6.89030
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 "
_cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M " I 4 /m"
_cell_angle_beta 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 87
_cell_angle_gamma 90.00000
_cell_length_a 5.72000
loop_
_cell_length_b 5.72000
_space_group_symop_id
_cell_length_c 3.56400
_space_group_symop_operation_xyz
_cell_angle_alpha 90.00000
1 x,y,z
_cell_angle_beta 90.00000
2 x+1 / 2 , − y+1 / 2 , − z+3 / 4
_cell_angle_gamma 90.00000
3 −x+1 / 2 , y+1 / 2 , − z+1 / 4
4 −x , − y , z+1 / 2
loop_
5 −y , − x , − z+1 / 2
_space_group_symop_id
6 −y+1 / 2 , x+1 / 2 , z+1 / 4
_space_group_symop_operation_xyz
7 y+1 / 2 , − x+1 / 2 , z+3 / 4
1 x,y,z
8 y , x ,− z
2 −x , − y , z
3 −y , x , z
loop_
4 y ,− x , z
_atom_site_label
5 −x , − y , − z
_atom_site_type_symbol
6 x , y ,− z
_atom_site_symmetry_multiplicity
7 y ,− x ,− z
_atom_site_Wyckoff_label
8 −y , x , − z
_atom_site_fract_x
9 x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_fract_y
10 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_fract_z
11 −y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_occupancy
12 y+1 / 2 , − x+1 / 2 , z+1 / 2
Si1 Si 4 a 0.30470 0.30470 0.00000 1.00000
13 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
O1 O 8 b 0.23810 0.11090 0.18260 1.00000
14 x+1 / 2 , y+1 / 2 , − z+1 / 2
15 y+1 / 2 , − x+1 / 2 , − z+1 / 2
16 −y+1 / 2 , x+1 / 2 , − z+1 / 2 α-Cristobalite (SiO2 , low): A2B_tP12_92_b_a - POSCAR

loop_ A2B_tP12_92_b_a & a , c / a , x1 , x2 , y2 , z2 −−p a r a m s=4 . 9 5 7 , 1 . 3 9 0 0 1 4 1 2 1 4 4 , 0 . 3 0 4 7 ,

_atom_site_label ,→ 0 . 2 3 8 1 , 0 . 1 1 0 9 , 0 . 1 8 2 6 & P4_12_12 D_4^ 4 # 92 ( ab ) & t P 1 2 & & SiO2
_atom_site_type_symbol ,→ & a l p h a ( low ) C r i s t o b a l i t e & J . J . P l u t h , J . V . Smith , and J .
_atom_site_symmetry_multiplicity ,→ F a b e r , J r . , J . App. P h y s . 57 , 1045−1049 ( 1985 )
_atom_site_Wyckoff_label 1.0000000000000000
_atom_site_fract_x 4.95700000000000 0.00000000000000 0.00000000000000
_atom_site_fract_y 0.00000000000000 4.95700000000000 0.00000000000000
_atom_site_fract_z 0.00000000000000 0.00000000000000 6.89030000000000
_atom_site_occupancy O Si
Mo1 Mo 2 a 0.00000 0.00000 0.00000 1.00000 8 4
Ni1 Ni 8 h 0.40000 0.80000 0.00000 1.00000 Direct
0.11090000000000 0.23810000000000 0.81740000000000 O ( 8b )
0.23810000000000 0.11090000000000 0.18260000000000 O ( 8b )
Ni4 Mo (D1a ): AB4_tI10_87_a_h - POSCAR
0.26190000000000 0.61090000000000 0.06740000000000 O ( 8b )
0.38910000000000 0.73810000000000 0.43260000000000 O ( 8b )
AB4_tI10_87_a_h & a , c / a , x2 , y2 −−p a r a m s=5 . 7 2 , 0 . 6 2 3 0 7 6 9 2 3 0 7 7 , 0 . 4 , 0 . 8 & I 4 / 0.61090000000000 0.26190000000000 0.93260000000000 O ( 8b )
,→ m C_{ 2h }^ 5 # 87 ( ah ) & t I 1 0 & D1_a & Ni4Mo & & D. H a r k e r , 0.73810000000000 0.38910000000000 0.56740000000000 O ( 8b )
,→ J . Chem. P h y s . 12 , 315 ( 1944 ) 0.76190000000000 0.88910000000000 0.68260000000000 O ( 8b )
1.0000000000000000 0.88910000000000 0.76190000000000 0.31740000000000 O ( 8b )
−2 . 8 6 0 0 0 0 0 0 0 0 0 0 0 0 2.86000000000000 1.78200000000000 0.19530000000000 0.80470000000000 0.25000000000000 Si ( 4a )
2 . 8 6 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 8 6 0 0 0 0 0 0 0 0 0 0 0 0 1.78200000000000 0.30470000000000 0.30470000000000 0.00000000000000 Si ( 4a )
2.86000000000000 2 . 8 6 0 0 0 0 0 0 0 0 0 0 0 0 −1 . 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0.69530000000000 0.69530000000000 0.50000000000000 Si ( 4a )
Mo Ni 0.80470000000000 0.19530000000000 0.75000000000000 Si ( 4a )
1 4
Direct
0.00000000000000 0.00000000000000 0.00000000000000 Mo ( 2a ) Keatite (SiO2 ): A2B_tP36_96_3b_ab - CIF
0.20000000000000 0.60000000000000 0.80000000000000 Ni ( 8h )
0.40000000000000 0.20000000000000 0.60000000000000 Ni ( 8h ) # CIF f i l e
0.60000000000000 0.80000000000000 0.40000000000000 Ni ( 8h )
0.80000000000000 0.40000000000000 0.20000000000000 Ni ( 8h ) data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
α-Cristobalite (SiO2 , low): A2B_tP12_92_b_a - CIF
_chemical_name_mineral ’ Keatite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’
# CIF f i l e
loop_
data_findsym−output _publ_author_name

686
 ’ Joseph Shropshire ’ 0.12000000000000 0.32600000000000 0.75200000000000 Si ( 8b )
’ P a u l P . Keat ’ 0.17400000000000 0.62000000000000 0.50200000000000 Si ( 8b )
’ P h i l i p A. Vaughan ’ 0.32600000000000 0.12000000000000 0.24800000000000 Si ( 8b )
_journal_name_full 0.38000000000000 0.82600000000000 0.99800000000000 Si ( 8b )
; 0.62000000000000 0.17400000000000 0.49800000000000 Si ( 8b )
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e 0.67400000000000 0.88000000000000 0.74800000000000 Si ( 8b )
; 0.82600000000000 0.38000000000000 0.00200000000000 Si ( 8b )
_ j o u r n a l _ v o l u m e 112 0.88000000000000 0.67400000000000 0.25200000000000 Si ( 8b )
_ j o u r n a l _ y e a r 1959
_ j o u r n a l _ p a g e _ f i r s t 409 “ST12” of Si: A_tP12_96_ab - CIF
_ j o u r n a l _ p a g e _ l a s t 413
_publ_Section_title
# CIF f i l e
;
The c r y s t a l s t r u c t u r e o f k e a t i t e , a new form o f s i l i c a
data_findsym−output
;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# Found i n demuth99 : k e a t i t e
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Si ’
_ a f l o w _ p r o t o ’ A2B_tP36_96_3b_ab ’
_ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 ’
loop_
_aflow_params_values ’ 7.464 , 1.15487674169 , 0.41 , 0.445 , 0.132 , 0.4 , 0.117 ,
_publ_author_name
,→ 0 . 1 2 3 , 0 . 2 9 6 , 0 . 3 4 4 , 0 . 2 9 7 , 0 . 1 4 3 , 0 . 3 2 6 , 0 . 1 2 , 0 . 2 4 8 ’
’ J . Crain ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
’ S. J . Clark ’
_ a f l o w _ P e a r s o n ’ tP36 ’
’ G. J . Ackland ’
’ M. C. Payne ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 4nw 2abw "
’ V. Milman ’
_symmetry_space_group_name_H−M " P 43 21 2 "
’ P . D. H a t t o n ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 96
’ B. J . Reid ’
_journal_name_full
_cell_length_a 7.46400
;
_cell_length_b 7.46400
P h y s i c a l Review B
_cell_length_c 8.62000
;
_cell_angle_alpha 90.00000
_ j o u r n a l _ v o l u m e 49
_cell_angle_beta 90.00000
_ j o u r n a l _ y e a r 1994
_cell_angle_gamma 90.00000
_ j o u r n a l _ p a g e _ f i r s t 5329
_ j o u r n a l _ p a g e _ l a s t 5340
loop_
_publ_Section_title
_space_group_symop_id
;
_space_group_symop_operation_xyz
T h e o r e t i c a l study of high−density phases of covalent semiconductors. I .
1 x,y,z
,→ { \ em Ab i n i t i o t r e a t m e n t }
2 x+1 / 2 , − y+1 / 2 , − z+1 / 4
;
3 −x+1 / 2 , y+1 / 2 , − z+3 / 4
4 −x , − y , z+1 / 2
_ a f l o w _ p r o t o ’ A_tP12_96_ab ’
5 −y , − x , − z+1 / 2
_ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , y2 , z2 ’
6 −y+1 / 2 , x+1 / 2 , z+3 / 4
_aflow_params_values ’ 5.51889 , 1.25999974633 , 0.0849 , 0.1752 , 0.3792 , 0.2742 ’
7 y+1 / 2 , − x+1 / 2 , z+1 / 4
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
8 y , x ,− z
_ a f l o w _ P e a r s o n ’ tP12 ’
loop_
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 4nw 2abw "
_atom_site_label
_symmetry_space_group_name_H−M " P 43 21 2 "
_atom_site_type_symbol
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 96
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_cell_length_a 5.51889
_atom_site_fract_x
_cell_length_b 5.51889
_atom_site_fract_y
_cell_length_c 6.95380
_atom_site_fract_z
_cell_angle_alpha 90.00000
_atom_site_occupancy
_cell_angle_beta 90.00000
Si1 Si 4 a 0.41000 0.41000 0.00000 1.00000
_cell_angle_gamma 90.00000
O1 O 8 b 0.44500 0.13200 0.40000 1.00000
O2 O 8 b 0.11700 0.12300 0.29600 1.00000
loop_
O3 O 8 b 0.34400 0.29700 0.14300 1.00000
_space_group_symop_id
Si2 Si 8 b 0.32600 0.12000 0.24800 1.00000
_space_group_symop_operation_xyz
1 x,y,z
Keatite (SiO2 ): A2B_tP36_96_3b_ab - POSCAR 2 x+1 / 2 , − y+1 / 2 , − z+1 / 4
3 −x+1 / 2 , y+1 / 2 , − z+3 / 4
A2B_tP36_96_3b_ab & a , c / a , x1 , x2 , y2 , z2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 −− 4 −x , − y , z+1 / 2
,→ p a r a m s=7 . 4 6 4 , 1 . 1 5 4 8 7 6 7 4 1 6 9 , 0 . 4 1 , 0 . 4 4 5 , 0 . 1 3 2 , 0 . 4 , 0 . 1 1 7 , 0 . 1 2 3 , 5 −y , − x , − z+1 / 2
,→ 0 . 2 9 6 , 0 . 3 4 4 , 0 . 2 9 7 , 0 . 1 4 3 , 0 . 3 2 6 , 0 . 1 2 , 0 . 2 4 8 & P4_32_12 D_4^ 8 # 96 6 −y+1 / 2 , x+1 / 2 , z+3 / 4
,→ ( ab ^ 4 ) & t P 3 6 & & SiO2 & K e a t i t e & S h r o p s h i r e , e t . a l . 7 y+1 / 2 , − x+1 / 2 , z+1 / 4
,→ Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e 112 , 409−413 ( 1959 ) 8 y , x ,− z
1.0000000000000000
7.46400000000000 0.00000000000000 0.00000000000000 loop_
0.00000000000000 7.46400000000000 0.00000000000000 _atom_site_label
0.00000000000000 0.00000000000000 8.62000000000000 _atom_site_type_symbol
O Si _atom_site_symmetry_multiplicity
24 12 _atom_site_Wyckoff_label
Direct _atom_site_fract_x
0.05500000000000 0.63200000000000 0.35000000000000 O ( 8b ) _atom_site_fract_y
0.13200000000000 0.44500000000000 0.60000000000000 O ( 8b ) _atom_site_fract_z
0.36800000000000 0.94500000000000 0.15000000000000 O ( 8b ) _atom_site_occupancy
0.44500000000000 0.13200000000000 0.40000000000000 O ( 8b ) Si1 Si 4 a 0.08490 0.08490 0.00000 1.00000
0.55500000000000 0.86800000000000 0.90000000000000 O ( 8b ) Si2 Si 8 b 0.17520 0.37920 0.27420 1.00000
0.63200000000000 0.05500000000000 0.65000000000000 O ( 8b )
0.86800000000000 0.55500000000000 0.10000000000000 O ( 8b ) “ST12” of Si: A_tP12_96_ab - POSCAR
0.94500000000000 0.36800000000000 0.85000000000000 O ( 8b )
0.11700000000000 0.12300000000000 0.29600000000000 O ( 8b ) A_tP12_96_ab & a , c / a , x1 , x2 , y2 , z2 −−p a r a m s=5 . 5 1 8 8 9 , 1 . 2 5 9 9 9 9 7 4 6 3 3 , 0 . 0 8 4 9 ,
0.12300000000000 0.11700000000000 0.70400000000000 O ( 8b ) ,→ 0 . 1 7 5 2 , 0 . 3 7 9 2 , 0 . 2 7 4 2 & P4_32_12 D_4^ 8 # 96 ( ab ) & t P 1 2 & & S i &
0.37700000000000 0.61700000000000 0.04600000000000 O ( 8b ) ,→ ST12 & J . C r a i n e t a l . , P h y s . R e v . B 49 , 5329−5340 ( 1994 )
0.38300000000000 0.62300000000000 0.45400000000000 O ( 8b ) 1.0000000000000000
0.61700000000000 0 . 3 7 7 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 4 6 0 0 0 0 0 0 0 0 0 0 0 O ( 8b ) 5.51889083000000 0.00000000000000 0.00000000000000
0.62300000000000 0.38300000000000 0.54600000000000 O ( 8b ) 0.00000000000000 5.51889083000000 0.00000000000000
0.87700000000000 0.88300000000000 0.20400000000000 O ( 8b ) 0.00000000000000 0.00000000000000 6.95380245000000
0.88300000000000 0.87700000000000 0.79600000000000 O ( 8b ) Si
0.15600000000000 0.79700000000000 0.60700000000000 O ( 8b ) 12
0.20300000000000 0.84400000000000 0.89300000000000 O ( 8b ) Direct
0.29700000000000 0.34400000000000 0.85700000000000 O ( 8b ) 0.08490000000000 0.08490000000000 0.00000000000000 Si ( 4a )
0.34400000000000 0.29700000000000 0.14300000000000 O ( 8b ) −0 . 0 8 4 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 4 9 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Si ( 4a )
0.65600000000000 0.70300000000000 0.64300000000000 O ( 8b ) 0.41510000000000 0.58490000000000 0.75000000000000 Si ( 4a )
0.70300000000000 0.65600000000000 0.35700000000000 O ( 8b ) 0.58490000000000 0.41510000000000 0.25000000000000 Si ( 4a )
0.79700000000000 0.15600000000000 0.39300000000000 O ( 8b ) 0.12080000000000 0.67520000000000 0.02420000000000 Si ( 8b )
0.84400000000000 0.20300000000000 0.10700000000000 O ( 8b ) 0.17520000000000 0.37920000000000 0.27420000000000 Si ( 8b )
0.09000000000000 0.91000000000000 0.75000000000000 Si ( 4a ) 0.32480000000000 0.87920000000000 0.47580000000000 Si ( 8b )
0.41000000000000 0.41000000000000 0.00000000000000 Si ( 4a ) 0.37920000000000 0.17520000000000 0.72580000000000 Si ( 8b )
0.59000000000000 0.59000000000000 0.50000000000000 Si ( 4a ) 0.62080000000000 0.82480000000000 0.22580000000000 Si ( 8b )
0.91000000000000 0.09000000000000 0.25000000000000 Si ( 4a ) 0.67520000000000 0 . 1 2 0 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 4 2 0 0 0 0 0 0 0 0 0 0 Si ( 8b )

687
 0.82480000000000 0.62080000000000 0.77420000000000 Si ( 8b )
0.87920000000000 0.32480000000000 0.52420000000000 Si ( 8b ) _ c h e m i c a l _ n a m e _ m i n e r a l ’ Barium t r i s u l f i d e ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ba S3 ’
Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]: A3BC_tP5_99_bc_a_b - CIF
loop_
_publ_author_name
# CIF f i l e
’ S . Yamaoka ’
’ J . T . Lemley ’
data_findsym−output
’ J . M. J e n k s ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ H. S t e i n f i n k ’
_journal_name_full
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Pb ( Zr_ ( 1−x ) T i _ x ) O3 ’
;
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pb Zr O3 ’
Inorganic Chemistry
;
loop_
_ j o u r n a l _ v o l u m e 14
_publ_author_name
_ j o u r n a l _ y e a r 1975
’ B. Noheda ’
_ j o u r n a l _ p a g e _ f i r s t 129
’ J . A. Gonzalo ’
_ j o u r n a l _ p a g e _ l a s t 131
’ L. E. Cross ’
_publ_Section_title
’ R. Guo ’
;
’ S . − E . Park ’
S t r u c t u r a l c h e m i s t r y o f t h e p o l y s u l f i d e s d i b a r i u m t r i s u l f i d e and
’ D. E . Cox ’
,→ monobarium t r i s u l f i d e
’ G. S h i r a n e ’
;
_journal_name_full
;
# Found i n P e a r s o n ’ s Handbook Vol I I , p p . 1071−1072
P h y s i c a l Review B
;
_ a f l o w _ p r o t o ’ AB3_tP8_113_a_ce ’
_ j o u r n a l _ v o l u m e 61
_ a f l o w _ p a r a m s ’ a , c / a , z2 , x3 , z3 ’
_ j o u r n a l _ y e a r 2000
_aflow_params_values ’ 6.871 , 0.606622034638 , 0.206 , 0.1797 , 0.476 ’
_ j o u r n a l _ p a g e _ f i r s t 8687
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_17 ’
_ j o u r n a l _ p a g e _ l a s t 8695
_ a f l o w _ P e a r s o n ’ tP8 ’
_publ_Section_title
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −4 2ab "
Tetragonal−to−monoclinic phase t r a n s i t i o n in a f e r r o e l e c t r i c p e r o v s k i t e
_symmetry_space_group_name_H−M " P −4 21 m"
,→ : The s t r u c t u r e o f PbZr$_ { 0 . 5 2 } $ T i $ _ { 0 . 4 8 } $O$_3$
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 113
;
_cell_length_a 6.87100
_ a f l o w _ p r o t o ’ A3BC_tP5_99_bc_a_b ’
_cell_length_b 6.87100
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 , z3 , z4 ’
_cell_length_c 4.16810
_aflow_params_values ’ 4.046 , 1.02308452793 , 0.0 , 0.8973 , 0.4517 , 0.3785 ’
_cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ tP5 ’
_cell_angle_gamma 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 4 −2 "
loop_
_symmetry_space_group_name_H−M " P 4 m m"
_space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 99
_space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 4.04600
2 x+1 / 2 , − y+1 / 2 , − z
_cell_length_b 4.04600
3 −x+1 / 2 , y+1 / 2 , − z
_cell_length_c 4.13940
4 −x , − y , z
_cell_angle_alpha 90.00000
5 y+1 / 2 , x+1 / 2 , z
_cell_angle_beta 90.00000
6 y ,− x ,− z
_cell_angle_gamma 90.00000
7 −y , x , − z
8 −y+1 / 2 , − x+1 / 2 , z
loop_
_space_group_symop_id
loop_
_space_group_symop_operation_xyz
_atom_site_label
1 x,y,z
_atom_site_type_symbol
2 −x , − y , z
_atom_site_symmetry_multiplicity
3 −y , x , z
_atom_site_Wyckoff_label
4 y ,− x , z
_atom_site_fract_x
5 −x , y , z
_atom_site_fract_y
6 x ,− y , z
_atom_site_fract_z
7 y,x,z
_atom_site_occupancy
8 −y , − x , z
Ba1 Ba 2 a 0.00000 0.00000 0.00000 1.00000
S1 S 2 c 0.00000 0.50000 0.20600 1.00000
loop_
S2 S 4 e 0.17970 0.67970 0.47600 1.00000
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity BaS3 (D017 ): AB3_tP8_113_a_ce - POSCAR
_atom_site_Wyckoff_label
_atom_site_fract_x AB3_tP8_113_a_ce & a , c / a , z2 , x3 , z3 −−p a r a m s=6 . 8 7 1 , 0 . 6 0 6 6 2 2 0 3 4 6 3 8 , 0 . 2 0 6 ,
_atom_site_fract_y ,→ 0 . 1 7 9 7 , 0 . 4 7 6 & P(− 4 ) 2_1m D_{ 2d }^ 3 # 113 ( a c e ) & t P 8 & D0_{ 17 } &
_atom_site_fract_z ,→ BaS_3 & & S . Yamaoka , J . T . Lemley and H. S t e i n f i n k , I n o r g .
_atom_site_occupancy ,→ Chem. 14 , 129−131 ( 1975 )
Pb1 Pb 1 a 0.00000 0.00000 0.00000 1.00000 1.0000000000000000
O1 O 1 b 0.50000 0.50000 0.89730 1.00000 6.87100000000000 0.00000000000000 0.00000000000000
Zr1 Zr 1 b 0.50000 0.50000 0.45170 1.00000 0.00000000000000 6.87100000000000 0.00000000000000
O2 O 2 c 0.50000 0.00000 0.37850 1.00000 0.00000000000000 0.00000000000000 4.16810000000000
Ba S
2 6
Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]: A3BC_tP5_99_bc_a_b - POSCAR
Direct
0.00000000000000 0.00000000000000 0.00000000000000 Ba ( 2a )
A3BC_tP5_99_bc_a_b & a , c / a , z1 , z2 , z3 , z4 −−p a r a m s=4 . 0 4 6 , 1 . 0 2 3 0 8 4 5 2 7 9 3 , 0 . 0 , 0.50000000000000 0.50000000000000 0.00000000000000 Ba ( 2a )
,→ 0 . 8 9 7 3 , 0 . 4 5 1 7 , 0 . 3 7 8 5 & P4mm C_{ 4v }^ 1 # 99 ( ab ^ 2c ) & t P 5 & & 0.00000000000000 0.50000000000000 0.20600000000000 S ( 2c )
,→ Pb ( Z r 0 . 5 2 T i 0 . 4 8 ) O3 & T e t r a g o n a l PZT & B. Noheda e t a l . , PRB 61 0.50000000000000 0.00000000000000 0.79400000000000 S ( 2c )
,→ , 8687−8695 ( 2000 ) 0.17970000000000 0.67970000000000 0.47600000000000 S ( 4e )
1.0000000000000000 0.32030000000000 0.17970000000000 0.52400000000000 S ( 4e )
4.04600000000000 0.00000000000000 0.00000000000000 0.67970000000000 0.82030000000000 0.52400000000000 S ( 4e )
0.00000000000000 4.04600000000000 0.00000000000000 0.82030000000000 0.32030000000000 0.47600000000000 S ( 4e )
0.00000000000000 0.00000000000000 4.13940000000000
O Pb Zr
3 1 1 Stannite (Cu2 FeS4 Sn, H26 ): A2BC4D_tI16_121_d_a_i_b - CIF
Direct
0.50000000000000 0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 0 2 7 0 0 0 0 0 0 0 0 0 0 O ( 1b ) # CIF f i l e
0.00000000000000 0.50000000000000 0.37850000000000 O ( 2c )
0.50000000000000 0.00000000000000 0.37850000000000 O ( 2c ) data_findsym−output
0.00000000000000 0.00000000000000 0.00000000000000 Pb ( 1a ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.50000000000000 0.50000000000000 0.45170000000000 Zr ( 1b )
_chemical_name_mineral ’ Stannite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cu2 Fe S4 Sn ’
BaS3 (D017 ): AB3_tP8_113_a_ce - CIF
loop_
# CIF f i l e _publ_author_name
’ L . O. Brockway ’
data_findsym−output _journal_name_full
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;

688
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s _ j o u r n a l _ p a g e _ l a s t 585
; _publ_Section_title
_ j o u r n a l _ v o l u m e 89 ;
_ j o u r n a l _ y e a r 1934 The C r y s t a l S t r u c t u r e R e f i n e m e n t o f C h a l c o p y r i t e , CuFeS$_2$
_ j o u r n a l _ p a g e _ f i r s t 434 ;
_ j o u r n a l _ p a g e _ l a s t 441
_publ_Section_title _ a f l o w _ p r o t o ’ ABC2_tI16_122_a_b_d ’
; _ a f l o w _ p a r a m s ’ a , c / a , x3 ’
The C r y s t a l S t r u c t u r e o f S t a n n i t e , Cu$_2$FeSnS$_4$ _aflow_params_values ’ 5.289 , 1.97069389299 , 0.2574 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ E1_1 ’
_aflow_Pearson ’ tI16 ’
_ a f l o w _ p r o t o ’ A2BC4D_tI16_121_d_a_i_b ’
_ a f l o w _ p a r a m s ’ a , c / a , x4 , z4 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4 2bw "
_aflow_params_values ’ 5.46 , 1.96428571429 , 0.245 , 0.132 ’ _symmetry_space_group_name_H−M " I −4 2 d "
_ a f l o w _ S t r u k t u r b e r i c h t ’ H2_6 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 122
_aflow_Pearson ’ tI16 ’
_cell_length_a 5.28900
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4 2 " _cell_length_b 5.28900
_symmetry_space_group_name_H−M " I −4 2 m" _cell_length_c 10.42300
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 121 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_length_a 5.46000 _cell_angle_gamma 90.00000
_cell_length_b 5.46000
_cell_length_c 10.72500 loop_
_cell_angle_alpha 90.00000 _space_group_symop_id
_cell_angle_beta 90.00000 _space_group_symop_operation_xyz
_cell_angle_gamma 90.00000 1 x,y,z
2 x , − y+1 / 2 , − z+1 / 4
loop_ 3 −x , y+1 / 2 , − z+1 / 4
_space_group_symop_id 4 −x , − y , z
_space_group_symop_operation_xyz 5 y , x+1 / 2 , z+1 / 4
1 x,y,z 6 y ,− x ,− z
2 x ,− y ,− z 7 −y , x , − z
3 −x , y , − z 8 −y , − x+1 / 2 , z+1 / 4
4 −x , − y , z 9 x+1 / 2 , y+1 / 2 , z+1 / 2
5 y,x,z 10 x+1 / 2 , − y , − z+3 / 4
6 y ,− x ,− z 11 −x+1 / 2 , y , − z+3 / 4
7 −y , x , − z 12 −x+1 / 2 , − y+1 / 2 , z+1 / 2
8 −y , − x , z 13 y+1 / 2 , x , z+3 / 4
9 x+1 / 2 , y+1 / 2 , z+1 / 2 14 y+1 / 2 , − x+1 / 2 , − z+1 / 2
10 x+1 / 2 , − y+1 / 2 , − z+1 / 2 15 −y+1 / 2 , x+1 / 2 , − z+1 / 2
11 −x+1 / 2 , y+1 / 2 , − z+1 / 2 16 −y+1 / 2 , − x , z+3 / 4
12 −x+1 / 2 , − y+1 / 2 , z+1 / 2
13 y+1 / 2 , x+1 / 2 , z+1 / 2 loop_
14 y+1 / 2 , − x+1 / 2 , − z+1 / 2 _atom_site_label
15 −y+1 / 2 , x+1 / 2 , − z+1 / 2 _atom_site_type_symbol
16 −y+1 / 2 , − x+1 / 2 , z+1 / 2 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_ _atom_site_fract_x
_atom_site_label _atom_site_fract_y
_atom_site_type_symbol _atom_site_fract_z
_atom_site_symmetry_multiplicity _atom_site_occupancy
_atom_site_Wyckoff_label Cu1 Cu 4 a 0.00000 0.00000 0.00000 1.00000
_atom_site_fract_x Fe1 Fe 4 b 0.00000 0.00000 0.50000 1.00000
_atom_site_fract_y S1 S 8 d 0.25740 0.25000 0.12500 1.00000
_atom_site_fract_z
_atom_site_occupancy Chalcopyrite (CuFeS2 , E11 ): ABC2_tI16_122_a_b_d - POSCAR
Fe1 Fe 2 a 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 2 b 0.00000 0.00000 0.50000 1.00000
ABC2_tI16_122_a_b_d & a , c / a , x3 −−p a r a m s=5 . 2 8 9 , 1 . 9 7 0 6 9 3 8 9 2 9 9 , 0 . 2 5 7 4 & I (−
Cu1 Cu 4 d 0.00000 0.50000 0.25000 1.00000
,→ 4 ) 2d D_{ 2d }^{ 12 } # 122 ( abd ) & t I 1 6 & E1_1 & CuFeS2 &
S1 S 8 i 0.24500 0.24500 0.13200 1.00000
,→ C h a l c o p y r i t e & S . R. H a l l and J . M. S t e w a r t , A c t a C r y s t . B 29 ,
,→ 579−585 ( 1973 )
Stannite (Cu2 FeS4 Sn, H26 ): A2BC4D_tI16_121_d_a_i_b - POSCAR 1.0000000000000000
−2 . 6 4 4 5 0 0 0 0 0 0 0 0 0 0 2.64450000000000 5.21150000001205
A2BC4D_tI16_121_d_a_i_b & a , c / a , x4 , z4 −−p a r a m s=5 . 4 6 , 1 . 9 6 4 2 8 5 7 1 4 2 9 , 0 . 2 4 5 , 2 . 6 4 4 5 0 0 0 0 0 0 0 0 0 0 −2 . 6 4 4 5 0 0 0 0 0 0 0 0 0 0 5.21150000001205
,→ 0 . 1 3 2 & I (− 4 ) 2m D_{ 2d }^{ 11 } # 121 ( a b d i ) & t I 1 6 & H2_6 & 2.64450000000000 2 . 6 4 4 5 0 0 0 0 0 0 0 0 0 0 −5 . 2 1 1 5 0 0 0 0 0 0 1 2 0 5
,→ Cu2FeS4Sn & S t a n n i t e & L . O. Brockway , Z e i t s c h r i f t f \ " { u } r Cu Fe S
,→ K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s 89 , 434−441 ( 1934 ) 2 2 4
1.0000000000000000 Direct
−2 . 7 3 0 0 0 0 0 0 0 0 0 0 0 0 2.73000000000000 5.36250000001170 0.00000000000000 0.00000000000000 0.00000000000000 Cu ( 4a )
2 . 7 3 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 7 3 0 0 0 0 0 0 0 0 0 0 0 0 5.36250000001170 0.75000000000000 0.25000000000000 0.50000000000000 Cu ( 4a )
2.73000000000000 2 . 7 3 0 0 0 0 0 0 0 0 0 0 0 0 −5 . 3 6 2 5 0 0 0 0 0 0 1 1 7 0 0.25000000000000 0.75000000000000 0.50000000000000 Fe ( 4b )
Cu Fe S Sn 0.50000000000000 0.50000000000000 0.00000000000000 Fe ( 4b )
2 1 4 1 0.37500000000000 0.38240000000000 0.50740000000000 S ( 8d )
Direct 0.61760000000000 0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 7 4 0 0 0 0 0 0 0 0 0 0 S ( 8d )
0.25000000000000 0.75000000000000 0.50000000000000 Cu ( 4d ) 0 . 8 7 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 3 2 4 0 0 0 0 0 0 0 0 0 0 0.49260000000000 S ( 8d )
0.75000000000000 0.25000000000000 0.50000000000000 Cu ( 4d ) 0.13240000000000 0.62500000000000 0.00740000000000 S ( 8d )
0.00000000000000 0.00000000000000 0.00000000000000 Fe ( 2a )
0.37700000000000 0.37700000000000 0.49000000000000 S ( 8i )
HoCoGa5 : AB5C_tP7_123_b_ci_a - CIF
0.62300000000000 0.11300000000000 0.00000000000000 S ( 8i )
0.88700000000000 0.88700000000000 0.51000000000000 S ( 8i )
0.11300000000000 0.62300000000000 0.00000000000000 S ( 8i ) # CIF f i l e
0.50000000000000 0.50000000000000 0.00000000000000 Sn ( 2b )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Chalcopyrite (CuFeS2 , E11 ): ABC2_tI16_122_a_b_d - CIF
_chemical_name_mineral ’ ’
# CIF f i l e _ c h e m i c a l _ f o r m u l a _ s u m ’Ho Co Ga5 ’

data_findsym−output loop_
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _publ_author_name
’ Yu.N Grin ’
_chemical_name_mineral ’ Chalcopyrite ’ ’ Y a . P . Yarmolyuk ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Cu Fe S2 ’ ’ E. I . Gladyshevskii ’
_journal_name_full
loop_ ;
_publ_author_name Kristallografiya
’ S . R. H a l l ’ ;
’ J . M. S t e w a r t ’ _ j o u r n a l _ v o l u m e 24
_journal_name_full _ j o u r n a l _ y e a r 1979
; _ j o u r n a l _ p a g e _ f i r s t 242
Acta C r y s t a l l o g r a p h i c a B _ j o u r n a l _ p a g e _ l a s t 246
; _publ_Section_title
_ j o u r n a l _ v o l u m e 29 ;
_ j o u r n a l _ y e a r 1973
_ j o u r n a l _ p a g e _ f i r s t 579

689
 K r i s t a l l i c h e s k i e s t r u k t u r y s o e d i n e n i j R$_2$COGa$_8$ (R=Sm , Gd , Tb , Dy ,
,→ Ho , Er , Tm, Lu , Y) i RCoGa$_5$ (R=Gd , Tb , Dy , Ho , Er , Tm, Lu , # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
,→ Y) ,→ s d _ 1 2 5 0 5 3 5
;
_ a f l o w _ p r o t o ’ AB3_tP4_123_a_ce ’
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / _aflow_params ’a , c / a ’
,→ s d _ 1 4 0 6 9 0 5 _aflow_params_values ’ 4.158 , 0.864357864358 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ L6_0 ’
_ a f l o w _ p r o t o ’ AB5C_tP7_123_b_ci_a ’ _ a f l o w _ P e a r s o n ’ tP4 ’
_ a f l o w _ p a r a m s ’ a , c / a , z4 ’
_aflow_params_values ’ 4.207 , 1.61516520086 , 0.312 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 "
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _symmetry_space_group_name_H−M " P 4 /m m m"
_ a f l o w _ P e a r s o n ’ tP7 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 123

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 " _cell_length_a 4.15800

_symmetry_space_group_name_H−M " P 4 /m m m" _cell_length_b 4.15800
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 123 _cell_length_c 3.59400
_cell_angle_alpha 90.00000
_cell_length_a 4.20700 _cell_angle_beta 90.00000
_cell_length_b 4.20700 _cell_angle_gamma 90.00000
_cell_length_c 6.79500
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.00000 _space_group_symop_id
_cell_angle_gamma 90.00000 _space_group_symop_operation_xyz
1 x,y,z
loop_ 2 x ,− y ,− z
_space_group_symop_id 3 −x , y , − z
_space_group_symop_operation_xyz 4 −x , − y , z
1 x,y,z 5 −y , − x , − z
2 x ,− y ,− z 6 −y , x , z
3 −x , y , − z 7 y ,− x , z
4 −x , − y , z 8 y , x ,− z
5 −y , − x , − z 9 −x , − y , − z
6 −y , x , z 10 −x , y , z
7 y ,− x , z 11 x , − y , z
8 y , x ,− z 12 x , y , − z
9 −x , − y , − z 13 y , x , z
10 −x , y , z 14 y , − x , − z
11 x , − y , z 15 −y , x , − z
12 x , y , − z 16 −y , − x , z
13 y , x , z
14 y , − x , − z loop_
15 −y , x , − z _atom_site_label
16 −y , − x , z _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_atom_site_label _atom_site_fract_x
_atom_site_type_symbol _atom_site_fract_y
_atom_site_symmetry_multiplicity _atom_site_fract_z
_atom_site_Wyckoff_label _atom_site_occupancy
_atom_site_fract_x Cu1 Cu 1 a 0.00000 0.00000 0.00000 1.00000
_atom_site_fract_y Ti1 Ti 1 c 0.50000 0.50000 0.00000 1.00000
_atom_site_fract_z Ti2 Ti 2 e 0.00000 0.50000 0.50000 1.00000
_atom_site_occupancy
Ho1 Ho 1 a 0.00000 0.00000 0.00000 1.00000 CuTi3 (L60 ): AB3_tP4_123_a_ce - POSCAR
Co1 Co 1 b 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 1 c 0.50000 0.50000 0.00000 1.00000
AB3_tP4_123_a_ce & a , c / a −−p a r a m s=4 . 1 5 8 , 0 . 8 6 4 3 5 7 8 6 4 3 5 8 & P4 /mmm D_{ 4h
Ga2 Ga 4 i 0.00000 0.50000 0.31200 1.00000
,→ }^ 1 # 123 ( a c e ) & t P 4 & L6_0 & CuTi3 & & N. K a r l s s o n , J o u r n a l o f
,→ t h e J . I n s t . M e t . 79 , 391−405 ( 1951 )
HoCoGa5 : AB5C_tP7_123_b_ci_a - POSCAR 1.0000000000000000
4.15800000000000 0.00000000000000 0.00000000000000
AB5C_tP7_123_b_ci_a & a , c / a , z4 −−p a r a m s=4 . 2 0 7 , 1 . 6 1 5 1 6 5 2 0 0 8 6 , 0 . 3 1 2 & P4 / 0.00000000000000 4.15800000000000 0.00000000000000
,→ mmm D_{ 4h }^ 1 # 123 ( a b c i ) & t P 7 & & HoCoGa5 & & Y. Grin , Y. 0.00000000000000 0.00000000000000 3.59400000000000
,→ P . Yarmolyuk and E . I . G l a d y s h e v s k i i , K r i s t a l l o g r a f i y a 24 , Cu Ti
,→ 242−246 ( 1979 ) 1 3
1.0000000000000000 Direct
4.20700000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 Cu ( 1a )
0.00000000000000 4.20700000000000 0.00000000000000 0.50000000000000 0.50000000000000 0.00000000000000 Ti ( 1c )
0.00000000000000 0.00000000000000 6.79500000000000 0.00000000000000 0.50000000000000 0.50000000000000 Ti ( 2e )
Co Ga Ho 0.50000000000000 0.00000000000000 0.50000000000000 Ti ( 2e )
1 5 1
Direct CuAu (L10 ): AB_tP2_123_a_d - CIF
0.00000000000000 0.00000000000000 0.50000000000000 Co ( 1b )
0.50000000000000 0.50000000000000 0.00000000000000 Ga ( 1c )
# CIF f i l e
0.00000000000000 0.50000000000000 0.31200000000000 Ga ( 4i )
0.00000000000000 0.50000000000000 0.68800000000000 Ga ( 4i )
data_findsym−output
0.50000000000000 0.00000000000000 0.31200000000000 Ga ( 4i )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.50000000000000 0.00000000000000 0.68800000000000 Ga ( 4i )
0.00000000000000 0.00000000000000 0.00000000000000 Ho ( 1a )
_chemical_name_mineral ’ T e t r a a u r i c u p r i d e ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Cu Au ’
CuTi3 (L60 ): AB3_tP4_123_a_ce - CIF
loop_
# CIF f i l e _publ_author_name
’ Peter Bayliss ’
data_findsym−output _journal_name_full
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;
Canadian M i n e r a l o g i s t
_chemical_name_mineral ’ ’ ;
_ c h e m i c a l _ f o r m u l a _ s u m ’Cu Ti3 ’ _ j o u r n a l _ v o l u m e 28
_ j o u r n a l _ y e a r 1990
loop_ _ j o u r n a l _ p a g e _ f i r s t 751
_publ_author_name _ j o u r n a l _ p a g e _ l a s t 755
’ N. K a r l s s o n ’ _publ_Section_title
_journal_name_full ;
; R e v i s e d U n i t − C e l l D i m e n s i o n s , S p a c e Group , and C h e m i c a l F o r m u l a o f Some
J o u r n a l o f t h e I n s t i t u t e o f M e t a l s ( London ) ,→ M e t a l l i c M a t e r i a l s
; ;
_ j o u r n a l _ v o l u m e 79
_ j o u r n a l _ y e a r 1951 # Found i n AMS d a t a b a s e
_ j o u r n a l _ p a g e _ f i r s t 391
_ j o u r n a l _ p a g e _ l a s t 405 _ a f l o w _ p r o t o ’ AB_tP2_123_a_d ’
_publ_Section_title _aflow_params ’a , c / a ’
; _aflow_params_values ’ 2.8 , 1.31071428571 ’
An X−ray s t u d y o f t h e p h a s e s i n t h e c o p p e r − t i t a n i u m s y s t e m _ a f l o w _ S t r u k t u r b e r i c h t ’ L1_0 ’
; _ a f l o w _ P e a r s o n ’ tP2 ’

690
 loop_
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 " _space_group_symop_id
_symmetry_space_group_name_H−M " P 4 /m m m" _space_group_symop_operation_xyz
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 123 1 x,y,z
2 x ,− y ,− z
_cell_length_a 2.80000 3 −x , y , − z
_cell_length_b 2.80000 4 −x , − y , z
_cell_length_c 3.67000 5 −y , − x , − z
_cell_angle_alpha 90.00000 6 −y , x , z
_cell_angle_beta 90.00000 7 y ,− x , z
_cell_angle_gamma 90.00000 8 y , x ,− z
9 −x , − y , − z
loop_ 10 −x , y , z
_space_group_symop_id 11 x , − y , z
_space_group_symop_operation_xyz 12 x , y , − z
1 x,y,z 13 y , x , z
2 x ,− y ,− z 14 y , − x , − z
3 −x , y , − z 15 −y , x , − z
4 −x , − y , z 16 −y , − x , z
5 −y , − x , − z
6 −y , x , z loop_
7 y ,− x , z _atom_site_label
8 y , x ,− z _atom_site_type_symbol
9 −x , − y , − z _atom_site_symmetry_multiplicity
10 −x , y , z _atom_site_Wyckoff_label
11 x , − y , z _atom_site_fract_x
12 x , y , − z _atom_site_fract_y
13 y , x , z _atom_site_fract_z
14 y , − x , − z _atom_site_occupancy
15 −y , x , − z Cu1 Cu 1 a 0.00000 0.00000 0.00000 1.00000
16 −y , − x , z Ca1 Ca 1 d 0.50000 0.50000 0.50000 1.00000
O1 O 2 f 0.00000 0.50000 0.00000 1.00000
loop_
_atom_site_label CaCuO2 : ABC2_tP4_123_d_a_f - POSCAR
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
ABC2_tP4_123_d_a_f & a , c / a −−p a r a m s=3 . 8 6 1 1 , 0 . 8 2 8 6 4 9 8 6 6 6 1 8 & P4 /mmm D_
_atom_site_Wyckoff_label
,→ { 4h }^ 1 # 123 ( a d f ) & t P 4 & & CaCuO2 & & T . S i e g r i s t , S . M.
_atom_site_fract_x
,→ Zahurak , D. W. Murphy and R. S . Roth , N a t u r e 334 , 231−232 ( 1988
_atom_site_fract_y
,→ )
_atom_site_fract_z
1.0000000000000000
_atom_site_occupancy
3.86110000000000 0.00000000000000 0.00000000000000
Au1 Au 1 a 0.00000 0.00000 0.00000 1.00000
0.00000000000000 3.86110000000000 0.00000000000000
Cu1 Cu 1 d 0.50000 0.50000 0.50000 1.00000
0.00000000000000 0.00000000000000 3.19950000000000
Ca Cu O
CuAu (L10 ): AB_tP2_123_a_d - POSCAR 1 1 2
Direct
AB_tP2_123_a_d & a , c / a −−p a r a m s=2 . 8 , 1 . 3 1 0 7 1 4 2 8 5 7 1 & P4 /mmm D_{ 4h }^ 1 # 0.50000000000000 0.50000000000000 0.50000000000000 Ca ( 1d )
,→ 123 ( ad ) & t P 2 & L1_0 & CuAu & t e t r a a u r i c u p r i d e & P . B a y l i s s , 0.00000000000000 0.00000000000000 0.00000000000000 Cu ( 1a )
,→ C a n . M i n e r a l . 28 , 751−755 ( 1990 ) 0.00000000000000 0.50000000000000 0.00000000000000 O ( 2f )
1.0000000000000000 0.50000000000000 0.00000000000000 0.00000000000000 O ( 2f )
2.80000000000000 0.00000000000000 0.00000000000000
0.00000000000000 2.80000000000000 0.00000000000000 Si2 U3 (D5a ): A2B3_tP10_127_g_ah - CIF
0.00000000000000 0.00000000000000 3.67000000000000
Au Cu
# CIF f i l e
1 1
Direct
data_findsym−output
0.00000000000000 0.00000000000000 0.00000000000000 Au ( 1a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.50000000000000 0.50000000000000 0.50000000000000 Cu ( 1d )
_chemical_name_mineral ’ ’
CaCuO2 : ABC2_tP4_123_d_a_f - CIF _ c h e m i c a l _ f o r m u l a _ s u m ’ S i 2 U3 ’

# CIF f i l e loop_
_publ_author_name
data_findsym−output ’ K. Remschnig ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’ T . Le Bihan ’
’ H. No \ " { e } l ’
_chemical_name_mineral ’ ’ ’ P . Rogl ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ca Cu O2 ’ _journal_name_full
;
loop_ Journal of Solid S t a t e Chemistry
_publ_author_name ;
’ T. S i e g r i s t ’ _ j o u r n a l _ v o l u m e 97
’ S . M. Zahurak ’ _ j o u r n a l _ y e a r 1992
’ D. W. Murphy ’ _ j o u r n a l _ p a g e _ f i r s t 391
’ R. S . Roth ’ _ j o u r n a l _ p a g e _ l a s t 399
_journal_name_full _publ_Section_title
; ;
Nature S t r u c t u r a l c h e m i s t r y and m a g n e t i c b e h a v i o r o f b i n a r y u r a n i u m s i l i c i d e s
; ;
_ j o u r n a l _ v o l u m e 334
_ j o u r n a l _ y e a r 1988 # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs /
_ j o u r n a l _ p a g e _ f i r s t 231 ,→ sm_lbs_978−3−642−22847−6_359
_ j o u r n a l _ p a g e _ l a s t 232
_publ_Section_title _ a f l o w _ p r o t o ’ A2B3_tP10_127_g_ah ’
; _ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 ’
The p a r e n t s t r u c t u r e o f t h e l a y e r e d h i g h − t e m p e r a t u r e s u p e r c o n d u c t o r s _aflow_params_values ’ 7.3364 , 0.530232811733 , 0.3841 , 0.1821 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ D5_a ’
_ a f l o w _ P e a r s o n ’ tP10 ’
_ a f l o w _ p r o t o ’ ABC2_tP4_123_d_a_f ’
_aflow_params ’a , c / a ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2ab "
_aflow_params_values ’ 3.8611 , 0.828649866618 ’ _symmetry_space_group_name_H−M " P 4 /m b m"
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 127
_ a f l o w _ P e a r s o n ’ tP4 ’
_cell_length_a 7.33640
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 " _cell_length_b 7.33640
_symmetry_space_group_name_H−M " P 4 /m m m" _cell_length_c 3.89000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 123 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_length_a 3.86110 _cell_angle_gamma 90.00000
_cell_length_b 3.86110
_cell_length_c 3.19950 loop_
_cell_angle_alpha 90.00000 _space_group_symop_id
_cell_angle_beta 90.00000 _space_group_symop_operation_xyz
_cell_angle_gamma 90.00000 1 x,y,z
2 x+1 / 2 , − y+1 / 2 , − z

691
3 −x+1 / 2 , y+1 / 2 , − z 5 −y , − x , − z
4 −x , − y , z 6 −y+1 / 2 , x , z
5 −y+1 / 2 , − x+1 / 2 , − z 7 y , − x+1 / 2 , z
6 −y , x , z 8 y+1 / 2 , x+1 / 2 , − z
7 y ,− x , z 9 −x , − y , − z
8 y+1 / 2 , x+1 / 2 , − z 10 −x+1 / 2 , y , z
9 −x , − y , − z 11 x , − y+1 / 2 , z
10 −x+1 / 2 , y+1 / 2 , z 12 x+1 / 2 , y+1 / 2 , − z
11 x+1 / 2 , − y+1 / 2 , z 13 y , x , z
12 x , y , − z 14 y+1 / 2 , − x , − z
13 y+1 / 2 , x+1 / 2 , z 15 −y , x+1 / 2 , − z
14 y , − x , − z 16 −y+1 / 2 , − x+1 / 2 , z
15 −y , x , − z
16 −y+1 / 2 , − x+1 / 2 , z loop_
_atom_site_label
loop_ _atom_site_type_symbol
_atom_site_label _atom_site_symmetry_multiplicity
_atom_site_type_symbol _atom_site_Wyckoff_label
_atom_site_symmetry_multiplicity _atom_site_fract_x
_atom_site_Wyckoff_label _atom_site_fract_y
_atom_site_fract_x _atom_site_fract_z
_atom_site_fract_y _atom_site_occupancy
_atom_site_fract_z Si1 Si 2 a 0.75000 0.25000 0.00000 1.00000
_atom_site_occupancy Cu1 Cu 2 b 0.75000 0.25000 0.50000 1.00000
U1 U 2 a 0.00000 0.00000 0.00000 1.00000 As1 As 2 c 0.25000 0.25000 0.67930 1.00000
Si1 Si 4 g 0.38410 0.88410 0.00000 1.00000 Zr1 Zr 2 c 0.25000 0.25000 0.22460 1.00000
U2 U 4 h 0.18210 0.68210 0.50000 1.00000
AsCuSiZr: ABCD_tP8_129_c_b_a_c - POSCAR
Si2 U3 (D5a ): A2B3_tP10_127_g_ah - POSCAR
ABCD_tP8_129_c_b_a_c & a , c / a , z3 , z4 −−p a r a m s=3 . 6 7 3 6 , 2 . 6 0 5 4 0 0 6 9 6 8 6 , 0 . 6 7 9 3 ,
A2B3_tP10_127_g_ah & a , c / a , x2 , x3 −−p a r a m s=7 . 3 3 6 4 , 0 . 5 3 0 2 3 2 8 1 1 7 3 3 , 0 . 3 8 4 1 , ,→ 0 . 2 2 4 6 & P4 /nmm D_{ 4h }^ 7 # 129 ( a b c ^ 2 ) & t P 8 & & AsCuSiZr & &
,→ 0 . 1 8 2 1 & P4 /mbm D_{ 4h }^ 5 # 127 ( agh ) & t P 1 0 & D5_a & Si2U3 & ,→ V. J o h n s o n and W. J e i t s c h k o , J . S o l i d S t a t e Chem. 11 , 161−166
,→ & K. Remshnig , T . Le Bihan , H. Noel and P . Rogl , J . S o l i d S t a t e ,→ ( 1974 )
,→ Chem. 97 , 391−399 ( 1992 ) 1.0000000000000000
1.0000000000000000 3.67360000000000 0.00000000000000 0.00000000000000
7.33640000000000 0.00000000000000 0.00000000000000 0.00000000000000 3.67360000000000 0.00000000000000
0.00000000000000 7.33640000000000 0.00000000000000 0.00000000000000 0.00000000000000 9.57120000000000
0.00000000000000 0.00000000000000 3.89000000000000 As Cu Si Zr
Si U 2 2 2 2
4 6 Direct
Direct 0.25000000000000 0.25000000000000 0.67930000000000 As ( 2c )
0.11590000000000 0.38410000000000 0.00000000000000 Si ( 4g ) 0.75000000000000 0.75000000000000 0.32070000000000 As ( 2c )
0.38410000000000 0.88410000000000 0.00000000000000 Si ( 4g ) 0.25000000000000 0.75000000000000 0.50000000000000 Cu ( 2b )
0.61590000000000 0.11590000000000 0.00000000000000 Si ( 4g ) 0.75000000000000 0.25000000000000 0.50000000000000 Cu ( 2b )
0.88410000000000 0.61590000000000 0.00000000000000 Si ( 4g ) 0.25000000000000 0.75000000000000 0.00000000000000 Si ( 2a )
0.00000000000000 0.00000000000000 0.00000000000000 U ( 2a ) 0.75000000000000 0.25000000000000 0.00000000000000 Si ( 2a )
0.50000000000000 0.50000000000000 0.00000000000000 U ( 2a ) 0.25000000000000 0.25000000000000 0.22460000000000 Zr ( 2c )
0.18210000000000 0.68210000000000 0.50000000000000 U ( 4h ) 0.75000000000000 0.75000000000000 0.77540000000000 Zr ( 2c )
0.31790000000000 0.18210000000000 0.50000000000000 U ( 4h )
0.68210000000000 0.81790000000000 0.50000000000000 U ( 4h ) β-Np (Ad ): A_tP4_129_ac - CIF
0.81790000000000 0.31790000000000 0.50000000000000 U ( 4h )
# CIF f i l e
AsCuSiZr: ABCD_tP8_129_c_b_a_c - CIF
data_findsym−output
# CIF f i l e _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

data_findsym−output _ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a Np ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ c h e m i c a l _ f o r m u l a _ s u m ’Np ’

_ c h e m i c a l _ n a m e _ m i n e r a l ’ P a r e n t o f FeAs s u p e r c o n d u c t o r s ’ loop_
_ c h e m i c a l _ f o r m u l a _ s u m ’ As Cu S i Zr ’ _publ_author_name
’W. H. Z a c h a r i a s e n ’
loop_ _journal_name_full
_publ_author_name ;
’ V. J o h n s o n ’ Acta C r y s t a l l o g r a p h i c a
’W. J e i t s c h k o ’ ;
_journal_name_full _journal_volume 5
; _ j o u r n a l _ y e a r 1952
Journal of Solid S t a t e Chemistry _ j o u r n a l _ p a g e _ f i r s t 664
; _ j o u r n a l _ p a g e _ l a s t 667
_ j o u r n a l _ v o l u m e 11 _publ_Section_title
_ j o u r n a l _ y e a r 1974 ;
_ j o u r n a l _ p a g e _ f i r s t 161 C r y s t a l chemical s t u d i e s of the 5 f − s e r i e s of e l e m e n t s . XVIII. C r y s t a l
_ j o u r n a l _ p a g e _ l a s t 166 ,→ s t r u c t u r e s t u d i e s o f n e p t u n i u m m e t a l a t e l e v a t e d t e m p e r a t u r e s
_publ_Section_title ;
;
ZrCuSiAs : A ‘ ‘ f i l l e d ’ ’ PbFCl t y p e # Found i n Donohue , p p . 154−156
;
_ a f l o w _ p r o t o ’ A_tP4_129_ac ’
# Found i n P e a r s o n , V o l . I , p p . 1116 _ a f l o w _ p a r a m s ’ a , c / a , z2 ’
_aflow_params_values ’ 4.897 , 0.69185215438 , 0.375 ’
_ a f l o w _ p r o t o ’ ABCD_tP8_129_c_b_a_c ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ A_d ’
_ a f l o w _ p a r a m s ’ a , c / a , z3 , z4 ’ _ a f l o w _ P e a r s o n ’ tP4 ’
_aflow_params_values ’ 3.6736 , 2.60540069686 , 0.6793 , 0.2246 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4a 2a "
_ a f l o w _ P e a r s o n ’ tP8 ’ _symmetry_space_group_name_H−M " P 4 / n m m: 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 129
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4a 2a "
_symmetry_space_group_name_H−M " P 4 / n m m: 2 " _cell_length_a 4.89700
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 129 _cell_length_b 4.89700
_cell_length_c 3.38800
_cell_length_a 3.67360 _cell_angle_alpha 90.00000
_cell_length_b 3.67360 _cell_angle_beta 90.00000
_cell_length_c 9.57120 _cell_angle_gamma 90.00000
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 loop_
_cell_angle_gamma 90.00000 _space_group_symop_id
_space_group_symop_operation_xyz
loop_ 1 x,y,z
_space_group_symop_id 2 x+1 / 2 , − y , − z
_space_group_symop_operation_xyz 3 −x , y+1 / 2 , − z
1 x,y,z 4 −x+1 / 2 , − y+1 / 2 , z
2 x+1 / 2 , − y , − z 5 −y , − x , − z
3 −x , y+1 / 2 , − z 6 −y+1 / 2 , x , z
4 −x+1 / 2 , − y+1 / 2 , z 7 y , − x+1 / 2 , z

692
8 y+1 / 2 , x+1 / 2 , − z loop_
9 −x , − y , − z _atom_site_label
10 −x+1 / 2 , y , z _atom_site_type_symbol
11 x , − y+1 / 2 , z _atom_site_symmetry_multiplicity
12 x+1 / 2 , y+1 / 2 , − z _atom_site_Wyckoff_label
13 y , x , z _atom_site_fract_x
14 y+1 / 2 , − x , − z _atom_site_fract_y
15 −y , x+1 / 2 , − z _atom_site_fract_z
16 −y+1 / 2 , − x+1 / 2 , z _atom_site_occupancy
F1 F 2 a 0.75000 0.25000 0.00000 1.00000
loop_ Cl1 Cl 2 c 0.25000 0.25000 0.64970 1.00000
_atom_site_label Pb1 Pb 2 c 0.25000 0.25000 0.20580 1.00000
_atom_site_type_symbol
_atom_site_symmetry_multiplicity Matlockite (E01 , PbFCl): ABC_tP6_129_c_a_c - POSCAR
_atom_site_Wyckoff_label
_atom_site_fract_x
ABC_tP6_129_c_a_c & a , c / a , z2 , z3 −−p a r a m s=4 . 1 1 , 1 . 7 6 3 0 1 7 0 3 1 6 3 , 0 . 6 4 9 7 ,
_atom_site_fract_y
,→ 0 . 2 0 5 8 & P4 /nmm D_{ 4h }^ 7 # 129 ( a c ^ 2 ) & t P 6 & E0_1 & PbFCl &
_atom_site_fract_z
,→ M a t l o c k i t e & M. P a s e r o and N. P e r c h i a z z i , M i n e r a l . Mag. 60 ,
_atom_site_occupancy
,→ 833−836 ( 1996 )
Np1 Np 2 a 0.75000 0.25000 0.00000 1.00000
1.0000000000000000
Np2 Np 2 c 0.25000 0.25000 0.37500 1.00000
4.11000000000000 0.00000000000000 0.00000000000000
0.00000000000000 4.11000000000000 0.00000000000000
β-Np (Ad ): A_tP4_129_ac - POSCAR 0.00000000000000 0.00000000000000 7.24600000000000
Cl F Pb
A_tP4_129_ac & a , c / a , z2 −−p a r a m s=4 . 8 9 7 , 0 . 6 9 1 8 5 2 1 5 4 3 8 , 0 . 3 7 5 & P4 /nmm 2 2 2
,→ D_{ 4h }^ 7 # 129 ( a c ) & t P 4 & A_d & Np & b e t a & W. H. Zachariasen , Direct
,→ A c t a C r y s t . 5 , 664−667 ( 1952 ) 0.25000000000000 0.25000000000000 0.64970000000000 Cl ( 2c )
1.0000000000000000 0.75000000000000 0.75000000000000 0.35030000000000 Cl ( 2c )
4.89700000000000 0.00000000000000 0.00000000000000 0.25000000000000 0.75000000000000 0.00000000000000 F ( 2a )
0.00000000000000 4.89700000000000 0.00000000000000 0.75000000000000 0.25000000000000 0.00000000000000 F ( 2a )
0.00000000000000 0.00000000000000 3.38800000000000 0.25000000000000 0.25000000000000 0.20580000000000 Pb ( 2c )
Np 0.75000000000000 0.75000000000000 0.79420000000000 Pb ( 2c )
4
Direct Cu2 Sb (C38): A2B_tP6_129_ac_c - CIF
0.25000000000000 0.75000000000000 0.00000000000000 Np ( 2a )
0.75000000000000 0.25000000000000 0.00000000000000 Np ( 2a )
# CIF f i l e
0.25000000000000 0.25000000000000 0.37500000000000 Np ( 2c )
0.75000000000000 0.75000000000000 0.62500000000000 Np ( 2c )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Matlockite (E01 , PbFCl): ABC_tP6_129_c_a_c - CIF
_chemical_name_mineral ’ ’
# CIF f i l e _ c h e m i c a l _ f o r m u l a _ s u m ’ Cu2 Sb ’

data_findsym−output loop_
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _publ_author_name
’W. B. P e a r s o n ’
_chemical_name_mineral ’ Matlockite ’ _journal_name_full
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pb F Cl ’ ;
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e
loop_ ;
_publ_author_name _ j o u r n a l _ v o l u m e 171
’ N. P a s e r o ’ _ j o u r n a l _ y e a r 1985
’ N. P e r c h i a z z i ’ _ j o u r n a l _ p a g e _ f i r s t 23
_journal_name_full _ j o u r n a l _ p a g e _ l a s t 39
; _publ_Section_title
M i n e r a l o g i c a l Magazine ;
; The Cu$_2$Sb and r e l a t e d s t r u c t u r e s
_ j o u r n a l _ v o l u m e 60 ;
_ j o u r n a l _ y e a r 1996
_ j o u r n a l _ p a g e _ f i r s t 833 _ a f l o w _ p r o t o ’ A2B_tP6_129_ac_c ’
_ j o u r n a l _ p a g e _ l a s t 836 _ a f l o w _ p a r a m s ’ a , c / a , z2 , z3 ’
_publ_Section_title _aflow_params_values ’ 4.0006 , 1.52584612308 , 0.27 , 0.7 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ C38 ’
C r y s t a l s t r u c t u r e refinement of m a t l o c k i t e _ a f l o w _ P e a r s o n ’ tP6 ’
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4a 2a "
# Found i n AMS D a t a b a s e _symmetry_space_group_name_H−M " P 4 / n m m: 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 129
_ a f l o w _ p r o t o ’ ABC_tP6_129_c_a_c ’
_ a f l o w _ p a r a m s ’ a , c / a , z2 , z3 ’ _cell_length_a 4.00060
_aflow_params_values ’ 4.11 , 1.76301703163 , 0.6497 , 0.2058 ’ _cell_length_b 4.00060
_ a f l o w _ S t r u k t u r b e r i c h t ’ E0_1 ’ _cell_length_c 6.10430
_ a f l o w _ P e a r s o n ’ tP6 ’ _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4a 2a " _cell_angle_gamma 90.00000
_symmetry_space_group_name_H−M " P 4 / n m m: 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 129 loop_
_space_group_symop_id
_cell_length_a 4.11000 _space_group_symop_operation_xyz
_cell_length_b 4.11000 1 x,y,z
_cell_length_c 7.24600 2 x+1 / 2 , − y , − z
_cell_angle_alpha 90.00000 3 −x , y+1 / 2 , − z
_cell_angle_beta 90.00000 4 −x+1 / 2 , − y+1 / 2 , z
_cell_angle_gamma 90.00000 5 −y , − x , − z
6 −y+1 / 2 , x , z
loop_ 7 y , − x+1 / 2 , z
_space_group_symop_id 8 y+1 / 2 , x+1 / 2 , − z
_space_group_symop_operation_xyz 9 −x , − y , − z
1 x,y,z 10 −x+1 / 2 , y , z
2 x+1 / 2 , − y , − z 11 x , − y+1 / 2 , z
3 −x , y+1 / 2 , − z 12 x+1 / 2 , y+1 / 2 , − z
4 −x+1 / 2 , − y+1 / 2 , z 13 y , x , z
5 −y , − x , − z 14 y+1 / 2 , − x , − z
6 −y+1 / 2 , x , z 15 −y , x+1 / 2 , − z
7 y , − x+1 / 2 , z 16 −y+1 / 2 , − x+1 / 2 , z
8 y+1 / 2 , x+1 / 2 , − z
9 −x , − y , − z loop_
10 −x+1 / 2 , y , z _atom_site_label
11 x , − y+1 / 2 , z _atom_site_type_symbol
12 x+1 / 2 , y+1 / 2 , − z _atom_site_symmetry_multiplicity
13 y , x , z _atom_site_Wyckoff_label
14 y+1 / 2 , − x , − z _atom_site_fract_x
15 −y , x+1 / 2 , − z _atom_site_fract_y
16 −y+1 / 2 , − x+1 / 2 , z _atom_site_fract_z
_atom_site_occupancy

693
Cu1 Cu 2 a 0.75000 0.25000 0.00000 1.00000
Cu2 Cu 2 c 0.25000 0.25000 0.27000 1.00000 AB_tP4_129_a_c & a , c / a , z2 −−p a r a m s=3 . 9 6 4 5 , 1 . 2 6 0 0 8 3 2 3 8 7 4 , 0 . 2 3 6 8 & P4 /nmm
Sb1 Sb 2 c 0.25000 0.25000 0.70000 1.00000 ,→ D_{ 4h }^ 7 # 129 ( a c ) & t P 4 & B10 & PbO & & P . Boher , P . G a r n i e r
,→ , J . R. G a v a r r i and A. W. Hewat , J . S o l i d S t a t e Chem. 57 ,
,→ 343−350 ( 1985 )
Cu2 Sb (C38): A2B_tP6_129_ac_c - POSCAR
1.0000000000000000
3.96450000000000 0.00000000000000 0.00000000000000
A2B_tP6_129_ac_c & a , c / a , z2 , z3 −−p a r a m s=4 . 0 0 0 6 , 1 . 5 2 5 8 4 6 1 2 3 0 8 , 0 . 2 7 , 0 . 7 & 0.00000000000000 3.96450000000000 0.00000000000000
,→ P4 /nmm D_{ 4h }^ 7 # 129 ( a c ^ 2 ) & t P 6 & C38 & Cu2Sb & & W. B. 0.00000000000000 0.00000000000000 4.99560000000000
,→ P e a r s o n , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e 171 , 23−39 ( 1985 ) O Pb
1.0000000000000000 2 2
4.00060000000000 0.00000000000000 0.00000000000000 Direct
0.00000000000000 4.00060000000000 0.00000000000000 0.25000000000000 0.75000000000000 0.00000000000000 O ( 2a )
0.00000000000000 0.00000000000000 6.10430000000000 0.75000000000000 0.25000000000000 0.00000000000000 O ( 2a )
Cu Sb 0.25000000000000 0.25000000000000 0.23680000000000 Pb ( 2c )
4 2 0.75000000000000 0.75000000000000 0.76320000000000 Pb ( 2c )
Direct
0.25000000000000 0.75000000000000 0.00000000000000 Cu ( 2a )
0.75000000000000 0.25000000000000 0.00000000000000 Cu ( 2a ) γ-CuTi (B11): AB_tP4_129_c_c - CIF
0.25000000000000 0.25000000000000 0.27000000000000 Cu ( 2c )
0.75000000000000 0.75000000000000 0.73000000000000 Cu ( 2c ) # CIF f i l e
0.25000000000000 0.25000000000000 0.70000000000000 Sb ( 2c )
0.75000000000000 0.75000000000000 0.30000000000000 Sb ( 2c ) data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
PbO (B10): AB_tP4_129_a_c - CIF
_ c h e m i c a l _ n a m e _ m i n e r a l ’gamma CuTi ’
# CIF f i l e _ c h e m i c a l _ f o r m u l a _ s u m ’Cu Ti ’

data_findsym−output loop_
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _publ_author_name
’ V. N. Eremenko ’
_chemical_name_mineral ’ l e a d oxide ’ ’ Yu. I . Buyanov ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pb O’ ’ S . B. Prima ’
_journal_name_full
loop_ ;
_publ_author_name S o v i e t Powder M e t a l l u r g y and M e t a l C e r a m i c s
’ P . Boher ’ ;
’ P. Garnier ’ _journal_volume 5
’ J . R. G a v a r r i ’ _ j o u r n a l _ y e a r 1966
’ A. W. Hewat ’ _ j o u r n a l _ p a g e _ f i r s t 494
_journal_name_full _ j o u r n a l _ p a g e _ l a s t 502
; _publ_Section_title
Journal of Solid S t a t e Chemistry ;
; Phase diagram of t he system t ita nium −co ppe r
_ j o u r n a l _ v o l u m e 57 ;
_ j o u r n a l _ y e a r 1985
_ j o u r n a l _ p a g e _ f i r s t 343 # Found i n P e a r s o n ’ s Handbook , V o l . I I I , p p . 3021
_ j o u r n a l _ p a g e _ l a s t 350
_publ_Section_title _ a f l o w _ p r o t o ’ AB_tP4_129_c_c ’
; _ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 ’
Monoxyde q u a d r a t i q u e PbO$ \ a l p h a $ ( I ) : D e s c r i p t i o n de l a t r a n s i t i o n _aflow_params_values ’ 3.107 , 1.90505310589 , 0.1 , 0.65 ’
,→ s t r u c t u r a l e f e r r o e ’ l a s t i q u e _ a f l o w _ S t r u k t u r b e r i c h t ’ B11 ’
; _ a f l o w _ P e a r s o n ’ tP4 ’

# Found i n P e a r s o n ’ s Handbook , V o l . IV , p . 4745 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4a 2a "

_symmetry_space_group_name_H−M " P 4 / n m m: 2 "
_ a f l o w _ p r o t o ’ AB_tP4_129_a_c ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 129
_ a f l o w _ p a r a m s ’ a , c / a , z2 ’
_aflow_params_values ’ 3.9645 , 1.26008323874 , 0.2368 ’ _cell_length_a 3.10700
_ a f l o w _ S t r u k t u r b e r i c h t ’ B10 ’ _cell_length_b 3.10700
_ a f l o w _ P e a r s o n ’ tP4 ’ _cell_length_c 5.91900
_cell_angle_alpha 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4a 2a " _cell_angle_beta 90.00000
_symmetry_space_group_name_H−M " P 4 / n m m: 2 " _cell_angle_gamma 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 129
loop_
_cell_length_a 3.96450 _space_group_symop_id
_cell_length_b 3.96450 _space_group_symop_operation_xyz
_cell_length_c 4.99560 1 x,y,z
_cell_angle_alpha 90.00000 2 x+1 / 2 , − y , − z
_cell_angle_beta 90.00000 3 −x , y+1 / 2 , − z
_cell_angle_gamma 90.00000 4 −x+1 / 2 , − y+1 / 2 , z
5 −y , − x , − z
loop_ 6 −y+1 / 2 , x , z
_space_group_symop_id 7 y , − x+1 / 2 , z
_space_group_symop_operation_xyz 8 y+1 / 2 , x+1 / 2 , − z
1 x,y,z 9 −x , − y , − z
2 x+1 / 2 , − y , − z 10 −x+1 / 2 , y , z
3 −x , y+1 / 2 , − z 11 x , − y+1 / 2 , z
4 −x+1 / 2 , − y+1 / 2 , z 12 x+1 / 2 , y+1 / 2 , − z
5 −y , − x , − z 13 y , x , z
6 −y+1 / 2 , x , z 14 y+1 / 2 , − x , − z
7 y , − x+1 / 2 , z 15 −y , x+1 / 2 , − z
8 y+1 / 2 , x+1 / 2 , − z 16 −y+1 / 2 , − x+1 / 2 , z
9 −x , − y , − z
10 −x+1 / 2 , y , z loop_
11 x , − y+1 / 2 , z _atom_site_label
12 x+1 / 2 , y+1 / 2 , − z _atom_site_type_symbol
13 y , x , z _atom_site_symmetry_multiplicity
14 y+1 / 2 , − x , − z _atom_site_Wyckoff_label
15 −y , x+1 / 2 , − z _atom_site_fract_x
16 −y+1 / 2 , − x+1 / 2 , z _atom_site_fract_y
_atom_site_fract_z
loop_ _atom_site_occupancy
_atom_site_label Cu1 Cu 2 c 0.25000 0.25000 0.10000 1.00000
_atom_site_type_symbol Ti1 Ti 2 c 0.25000 0.25000 0.65000 1.00000
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label γ-CuTi (B11): AB_tP4_129_c_c - POSCAR
_atom_site_fract_x
_atom_site_fract_y AB_tP4_129_c_c & a , c / a , z1 , z2 −−p a r a m s=3 . 1 0 7 , 1 . 9 0 5 0 5 3 1 0 5 8 9 , 0 . 1 , 0 . 6 5 & P4 /
_atom_site_fract_z ,→ nmm D_{ 4h }^ 7 # 129 ( c ^ 2 ) & t P 4 & B11 & CuTi ( gamma ) & & V. N.
_atom_site_occupancy ,→ Eremenko and Yu. I . Buyanov and S . B. Prima , S o v i e t Powder
O1 O 2 a 0.75000 0.25000 0.00000 1.00000 ,→ M e t a l l u r g y and M e t a l C e r a m i c s 5 , 494−502 ( 1966 )
Pb1 Pb 2 c 0.25000 0.25000 0.23680 1.00000 1.0000000000000000
3.10700000000000 0.00000000000000 0.00000000000000
PbO (B10): AB_tP4_129_a_c - POSCAR 0.00000000000000 3.10700000000000 0.00000000000000

694
 0.00000000000000 0.00000000000000 5.91900000000000
Cu Ti # CIF f i l e
2 2
Direct data_findsym−output
0.25000000000000 0.25000000000000 0.10000000000000 Cu ( 2c ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.75000000000000 0.75000000000000 0.90000000000000 Cu ( 2c )
0.25000000000000 0.25000000000000 0.65000000000000 Ti ( 2c ) _ c h e m i c a l _ n a m e _ m i n e r a l ’ T−50 Boron ’
0.75000000000000 0.75000000000000 0.35000000000000 Ti ( 2c ) _ c h e m i c a l _ f o r m u l a _ s u m ’B’

loop_
PtS (B17): AB_tP4_131_c_e - CIF
_publ_author_name
’ J . L . Hoard ’
# CIF f i l e ’ R. E . Hughes ’
’ D. E . Sands ’
data_findsym−output _journal_name_full
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ;
J o u r n a l o f t h e American C h e m i c a l S o c i e t y
_chemical_name_mineral ’ ’ ;
_chemical_formula_sum ’ Pt S ’ _ j o u r n a l _ v o l u m e 80
_ j o u r n a l _ y e a r 1958
loop_ _ j o u r n a l _ p a g e _ f i r s t 4507
_publ_author_name _ j o u r n a l _ p a g e _ l a s t 4515
’ F r e d r i k Gronvold ’ _publ_Section_title
’ Haakon H a r a l d s e n ’ ;
’ Arne K j e k s h u s ’ The S t r u c t u r e o f T e t r a g o n a l Boron
_journal_name_full ;
;
A c t a Chemica S c a n d i n a v i c a # Found i n Donohue , C h a p t e r 5 , p p . 48−56
;
_ j o u r n a l _ v o l u m e 14 _ a f l o w _ p r o t o ’ A_tP50_134_b2m2n ’
_ j o u r n a l _ y e a r 1960 _ a f l o w _ p a r a m s ’ a , c / a , x2 , z2 , x3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 ’
_ j o u r n a l _ p a g e _ f i r s t 1879 _aflow_params_values ’ 8.74 , 0.575514874142 , 0.0048 , 0.1685 , 0.1305 , 0.628 ,
_ j o u r n a l _ p a g e _ l a s t 1893 ,→ 0 . 1 6 9 5 , 0 . 5 2 2 8 , 0 . 1 6 3 5 , 0 . 0 7 5 3 , 0 . 3 3 8 3 , 0 . 1 4 8 5 ’
_publ_Section_title _ a f l o w _ S t r u k t u r b e r i c h t ’ A_g ’
; _ a f l o w _ P e a r s o n ’ tP50 ’
On t h e S u l f i d e s , S e l e n i d e s and T e l l u r i d e s o f P l a t i n u m
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 a c 2bc "
_symmetry_space_group_name_H−M " P 42 / n n m: 2 "
_ a f l o w _ p r o t o ’ AB_tP4_131_c_e ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 134
_aflow_params ’a , c / a ’
_aflow_params_values ’ 4.9073 , 1.24500234345 ’ _cell_length_a 8.74000
_ a f l o w _ S t r u k t u r b e r i c h t ’ B17 ’ _cell_length_b 8.74000
_ a f l o w _ P e a r s o n ’ tP4 ’ _cell_length_c 5.03000
_cell_angle_alpha 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4c 2 " _cell_angle_beta 90.00000
_symmetry_space_group_name_H−M " P 42 /m m c " _cell_angle_gamma 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 131
loop_
_cell_length_a 4.90730 _space_group_symop_id
_cell_length_b 4.90730 _space_group_symop_operation_xyz
_cell_length_c 6.10960 1 x,y,z
_cell_angle_alpha 90.00000 2 x , − y+1 / 2 , − z+1 / 2
_cell_angle_beta 90.00000 3 −x+1 / 2 , y , − z+1 / 2
_cell_angle_gamma 90.00000 4 −x+1 / 2 , − y+1 / 2 , z
5 −y+1 / 2 , − x+1 / 2 , − z
loop_ 6 −y+1 / 2 , x , z+1 / 2
_space_group_symop_id 7 y , − x+1 / 2 , z+1 / 2
_space_group_symop_operation_xyz 8 y , x ,− z
1 x,y,z 9 −x , − y , − z
2 x ,− y ,− z 10 −x , y+1 / 2 , z+1 / 2
3 −x , y , − z 11 x+1 / 2 , − y , z+1 / 2
4 −x , − y , z 12 x+1 / 2 , y+1 / 2 , − z
5 −y , − x , − z+1 / 2 13 y+1 / 2 , x+1 / 2 , z
6 −y , x , z+1 / 2 14 y+1 / 2 , − x , − z+1 / 2
7 y , − x , z+1 / 2 15 −y , x+1 / 2 , − z+1 / 2
8 y , x , − z+1 / 2 16 −y , − x , z
9 −x , − y , − z
10 −x , y , z loop_
11 x , − y , z _atom_site_label
12 x , y , − z _atom_site_type_symbol
13 y , x , z+1 / 2 _atom_site_symmetry_multiplicity
14 y , − x , − z+1 / 2 _atom_site_Wyckoff_label
15 −y , x , − z+1 / 2 _atom_site_fract_x
16 −y , − x , z+1 / 2 _atom_site_fract_y
_atom_site_fract_z
loop_ _atom_site_occupancy
_atom_site_label B1 B 2 b 0.75000 0.25000 0.25000 1.00000
_atom_site_type_symbol B2 B 8 m 0.00480 −0.00480 0.16850 1.00000
_atom_site_symmetry_multiplicity B3 B 8 m 0.13050 0.86950 0.62800 1.00000
_atom_site_Wyckoff_label B4 B 16 n 0 . 1 6 9 5 0 0 . 5 2 2 8 0 0 . 1 6 3 5 0 1.00000
_atom_site_fract_x B5 B 16 n 0 . 0 7 5 3 0 0 . 3 3 8 3 0 0 . 1 4 8 5 0 1.00000
_atom_site_fract_y
_atom_site_fract_z
T-50 B (Ag ): A_tP50_134_b2m2n - POSCAR
_atom_site_occupancy
Pt1 Pt 2 c 0.00000 0.50000 0.00000 1.00000
S1 S 2 e 0.00000 0.00000 0.25000 1.00000 A_tP50_134_b2m2n & a , c / a , x2 , z2 , x3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 −−p a r a m s=8 . 7 4 ,
,→ 0 . 5 7 5 5 1 4 8 7 4 1 4 2 , 0 . 0 0 4 8 , 0 . 1 6 8 5 , 0 . 1 3 0 5 , 0 . 6 2 8 , 0 . 1 6 9 5 , 0 . 5 2 2 8 , 0 . 1 6 3 5 ,
,→ 0 . 0 7 5 3 , 0 . 3 3 8 3 , 0 . 1 4 8 5 & P4_2 / nnm D_{ 4h }^{ 12 } # 134 ( bm^ 2n ^ 2 ) &
PtS (B17): AB_tP4_131_c_e - POSCAR ,→ t P 5 0 & A_g & B & T50 & J . L . Hoard , R. E . Hughes and D . E . Sands
,→ , J . Am. Chem. S o c . 80 , 4507−4515 ( 1958 )
AB_tP4_131_c_e & a , c / a −−p a r a m s=4 . 9 0 7 3 , 1 . 2 4 5 0 0 2 3 4 3 4 5 & P4_2 / mmc D_{ 4h }^ 1.0000000000000000
,→ 9 # 131 ( c e ) & t P 4 & B17 & P t S & & F . G r o n v o l d and h . Haakon 8.740000000000000 0.000000000000000 0.000000000000000
,→ H a r a l d s e n and A. K j e k s u s , A c t a Chem. S c a n d . 14 , 1879−1893 ( 1960 0.000000000000000 8.740000000000000 0.000000000000000
,→ ) 0.000000000000000 0.000000000000000 5.030000000000000
1.0000000000000000 B
4.90730000000000 0.00000000000000 0.00000000000000 50
0.00000000000000 4.90730000000000 0.00000000000000 Direct
0.00000000000000 0.00000000000000 6.10960000000000 0.750000000000000 0.250000000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0 B ( 2b ) 1
Pt S 0.250000000000000 0.750000000000000 0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 0 B ( 2b ) 1
2 2 0 . 0 0 4 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 4 8 0 0 0 0 0 0 0 0 0 0 0 0 . 1 6 8 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2
Direct 0.495200000000000 0.504800000000000 0 . 1 6 8 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2
0.00000000000000 0.50000000000000 0.00000000000000 Pt ( 2c ) 0.504800000000000 0.004800000000000 0 . 6 6 8 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2
0.50000000000000 0.00000000000000 0.50000000000000 Pt ( 2c ) −0 . 0 0 4 8 0 0 0 0 0 0 0 0 0 0 0 0.495200000000000 0 . 6 6 8 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2
0.00000000000000 0.00000000000000 0.25000000000000 S ( 2e ) 0 . 4 9 5 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 4 8 0 0 0 0 0 0 0 0 0 0 0 0 . 3 3 1 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2
0.00000000000000 0.00000000000000 0.75000000000000 S ( 2e ) 0.004800000000000 0.504800000000000 0 . 3 3 1 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2
−0 . 0 0 4 8 0 0 0 0 0 0 0 0 0 0 0 0.004800000000000 0 . 8 3 1 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2
T-50 B (Ag ): A_tP50_134_b2m2n - CIF 0.504800000000000 0.495200000000000 0 . 8 3 1 5 0 0 0 0 0 0 0 0 0 0 0 B ( 8m ) 2

695
 0.130500000000000 0.869500000000000 0.628000000000000 B ( 8m ) 3 15 −y+1 / 2 , x+1 / 2 , − z+1 / 2
0.369500000000000 0.630500000000000 0.628000000000000 B ( 8m ) 3 16 −y , − x , z
0.630500000000000 0.130500000000000 0.128000000000000 B ( 8m ) 3
0.869500000000000 0.369500000000000 0.128000000000000 B ( 8m ) 3 loop_
0.369500000000000 0.869500000000000 0.872000000000000 B ( 8m ) 3 _atom_site_label
0.130500000000000 0.630500000000000 0.872000000000000 B ( 8m ) 3 _atom_site_type_symbol
0.869500000000000 0.130500000000000 0.372000000000000 B ( 8m ) 3 _atom_site_symmetry_multiplicity
0.630500000000000 0.369500000000000 0.372000000000000 B ( 8m ) 3 _atom_site_Wyckoff_label
0.169500000000000 0.522800000000000 0.163500000000000 B ( 16n ) 4 _atom_site_fract_x
0.330500000000000 −0 . 0 2 2 8 0 0 0 0 0 0 0 0 0 0 0 0.163500000000000 B ( 16n ) 4 _atom_site_fract_y
−0 . 0 2 2 8 0 0 0 0 0 0 0 0 0 0 0 0.169500000000000 0.663500000000000 B ( 16n ) 4 _atom_site_fract_z
0.522800000000000 0.330500000000000 0.663500000000000 B ( 16n ) 4 _atom_site_occupancy
0.330500000000000 0.522800000000000 0.336500000000000 B ( 16n ) 4 U1 U 2 b 0.00000 0.00000 0.50000 1.00000
0.169500000000000 −0 . 0 2 2 8 0 0 0 0 0 0 0 0 0 0 0 0.336500000000000 B ( 16n ) 4 U2 U 4 f 0.10330 0.10330 0.00000 1.00000
0.522800000000000 0.169500000000000 0.836500000000000 B ( 16n ) 4 U3 U 8 i 0.36670 0.03830 0.00000 1.00000
−0 . 0 2 2 8 0 0 0 0 0 0 0 0 0 0 0 0.330500000000000 0.836500000000000 B ( 16n ) 4 U4 U 8 i 0.56080 0.23540 0.00000 1.00000
0.830500000000000 0.477200000000000 0.836500000000000 B ( 16n ) 4 U5 U 8 j 0.31830 0.31830 0.27000 1.00000
0.669500000000000 0.022800000000000 0.836500000000000 B ( 16n ) 4
0.022800000000000 0.830500000000000 0.336500000000000 B ( 16n ) 4 β-U (Ab ): A_tP30_136_bf2ij - POSCAR
0.477200000000000 0.669500000000000 0.336500000000000 B ( 16n ) 4
0.669500000000000 0.477200000000000 0.663500000000000 B ( 16n ) 4
A _ t P 3 0 _ 1 3 6 _ b f 2 i j & a , c / a , x2 , x3 , y3 , x4 , y4 , x5 , z5 −−p a r a m s=1 0 . 5 9 ,
0.830500000000000 0.022800000000000 0.663500000000000 B ( 16n ) 4
,→ 0 . 5 3 2 0 1 1 3 3 1 4 4 5 , 0 . 1 0 3 3 , 0 . 3 6 6 7 , 0 . 0 3 8 3 , 0 . 5 6 0 8 , 0 . 2 3 5 4 , 0 . 3 1 8 3 , 0 . 2 7 &
0.477200000000000 0.830500000000000 0.163500000000000 B ( 16n ) 4
,→ P4_2 /mnm D_{ 4h }^{ 14 } # 136 ( b f i ^ 2 j ) & t P 3 0 & A_b & U & b e t a &
0.022800000000000 0.669500000000000 0.163500000000000 B ( 16n ) 4
,→ C. W. Tucker , J r . and P . S e n i o , A c t a C r y s t 6 , 753−760 ( 1953 )
0.075300000000000 0.338300000000000 0.148500000000000 B ( 16n ) 5
1.0000000000000000
0.424700000000000 0.161700000000000 0.148500000000000 B ( 16n ) 5
10.59000000000000 0.00000000000000 0.00000000000000
0.161700000000000 0.075300000000000 0.648500000000000 B ( 16n ) 5
0.00000000000000 10.59000000000000 0.00000000000000
0.338300000000000 0.424700000000000 0.648500000000000 B ( 16n ) 5
0.00000000000000 0.00000000000000 5.63400000000000
0.424700000000000 0.338300000000000 0.351500000000000 B ( 16n ) 5
U
0.075300000000000 0.161700000000000 0.351500000000000 B ( 16n ) 5
30
0.338300000000000 0.075300000000000 0.851500000000000 B ( 16n ) 5
Direct
0.161700000000000 0.424700000000000 0.851500000000000 B ( 16n ) 5
0.00000000000000 0.00000000000000 0.50000000000000 U ( 2b )
−0 . 0 7 5 3 0 0 0 0 0 0 0 0 0 0 0 0.661700000000000 0.851500000000000 B ( 16n ) 5
0.50000000000000 0.50000000000000 0.00000000000000 U ( 2b )
0.575300000000000 0.838300000000000 0.851500000000000 B ( 16n ) 5
0.10330000000000 0.10330000000000 0.00000000000000 U ( 4f )
0.838300000000000 −0 . 0 7 5 3 0 0 0 0 0 0 0 0 0 0 0 0.351500000000000 B ( 16n ) 5
0.39670000000000 0.60330000000000 0.50000000000000 U ( 4f )
0.661700000000000 0.575300000000000 0.351500000000000 B ( 16n ) 5
0.60330000000000 0.39670000000000 0.50000000000000 U ( 4f )
0.575300000000000 0.661700000000000 0.648500000000000 B ( 16n ) 5
0.89670000000000 0.89670000000000 0.00000000000000 U ( 4f )
−0 . 0 7 5 3 0 0 0 0 0 0 0 0 0 0 0 0.838300000000000 0.648500000000000 B ( 16n ) 5
0.03830000000000 0.36670000000000 0.00000000000000 U ( 8i )
0.661700000000000 −0 . 0 7 5 3 0 0 0 0 0 0 0 0 0 0 0 0.148500000000000 B ( 16n ) 5
0.13330000000000 0.53830000000000 0.50000000000000 U ( 8i )
0.838300000000000 0.575300000000000 0.148500000000000 B ( 16n ) 5
0.36670000000000 0.03830000000000 0.00000000000000 U ( 8i )
0.46170000000000 0.86670000000000 0.50000000000000 U ( 8i )
β-U (Ab ): A_tP30_136_bf2ij - CIF 0.53830000000000 0.13330000000000 0.50000000000000 U ( 8i )
0.63330000000000 0.96170000000000 0.00000000000000 U ( 8i )
# CIF f i l e 0.86670000000000 0.46170000000000 0.50000000000000 U ( 8i )
0.96170000000000 0.63330000000000 0.00000000000000 U ( 8i )
data_findsym−output 0.06080000000000 0.26460000000000 0.50000000000000 U ( 8i )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM −0 . 0 6 0 8 0 0 0 0 0 0 0 0 0 0 0.73540000000000 0.50000000000000 U ( 8i )
0.23540000000000 0.56080000000000 0.00000000000000 U ( 8i )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a Uranium ’ 0.26460000000000 0.06080000000000 0.50000000000000 U ( 8i )
_ c h e m i c a l _ f o r m u l a _ s u m ’U’ 0.43920000000000 0.76460000000000 0.00000000000000 U ( 8i )
0.56080000000000 0.23540000000000 0.00000000000000 U ( 8i )
loop_ 0 . 7 3 5 4 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 0 8 0 0 0 0 0 0 0 0 0 0 0.50000000000000 U ( 8i )
_publ_author_name 0.76460000000000 0.43920000000000 0.00000000000000 U ( 8i )
’ C h a r l e s W. Tucker , J r . ’ 0.18170000000000 0.81830000000000 0.23000000000000 U ( 8j )
’ P e t e r Senio ’ 0.18170000000000 0.81830000000000 0.77000000000000 U ( 8j )
_journal_name_full 0.31830000000000 0.31830000000000 0.27000000000000 U ( 8j )
; 0.31830000000000 0.31830000000000 0.73000000000000 U ( 8j )
Acta C r y s t a l l o g r a p h i c a 0.68170000000000 0.68170000000000 0.27000000000000 U ( 8j )
; 0.68170000000000 0.68170000000000 0.73000000000000 U ( 8j )
_journal_volume 6 0.81830000000000 0.18170000000000 0.23000000000000 U ( 8j )
_ j o u r n a l _ y e a r 1953 0.81830000000000 0.18170000000000 0.77000000000000 U ( 8j )
_ j o u r n a l _ p a g e _ f i r s t 753
_ j o u r n a l _ p a g e _ l a s t 760 β-BeO: AB_tP8_136_g_f - CIF
_publ_Section_title
; # CIF f i l e
An i m p r o v e d d e t e r m i n a t i o n o f t h e c r y s t a l s t r u c t u r e o f $ \ b e t a $ − u r a n i u m
; data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# Found i n Donohue , p p . 134−147
_chemical_name_mineral ’ beta b e r y l l i a ’
_aflow_proto ’ A_tP30_136_bf2ij ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Be O’
_ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 , y3 , x4 , y4 , x5 , z5 ’
_aflow_params_values ’ 10.59 , 0.532011331445 , 0.1033 , 0.3667 , 0.0383 , 0.5608 , loop_
,→ 0 . 2 3 5 4 , 0 . 3 1 8 3 , 0 . 2 7 ’ _publ_author_name
_ a f l o w _ S t r u k t u r b e r i c h t ’ A_b ’ ’ Deane K. Smith ’
_ a f l o w _ P e a r s o n ’ tP30 ’ ’ Carl F. Cline ’
’ S t a n l e y B. Austerman ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4n 2n " _journal_name_full
_symmetry_space_group_name_H−M " P 42 /m n m" ;
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 136 Acta C r y s t a l l o g r a p h i c a
;
_cell_length_a 10.59000 _ j o u r n a l _ v o l u m e 18
_cell_length_b 10.59000 _ j o u r n a l _ y e a r 1965
_cell_length_c 5.63400 _ j o u r n a l _ p a g e _ f i r s t 393
_cell_angle_alpha 90.00000 _ j o u r n a l _ p a g e _ l a s t 397
_cell_angle_beta 90.00000 _publ_Section_title
_cell_angle_gamma 90.00000 ;
The C r y s t a l S t r u c t u r e o f $ \ b e t a $ − B e r y l l i a
loop_ ;
_space_group_symop_id
_space_group_symop_operation_xyz _ a f l o w _ p r o t o ’ AB_tP8_136_g_f ’
1 x,y,z _ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 ’
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _aflow_params_values ’ 4.75 , 0.576842105263 , 0.31 , 0.336 ’
3 −x+1 / 2 , y+1 / 2 , − z+1 / 2 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
4 −x , − y , z _ a f l o w _ P e a r s o n ’ tP8 ’
5 −y , − x , − z
6 −y+1 / 2 , x+1 / 2 , z+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4n 2n "
7 y+1 / 2 , − x+1 / 2 , z+1 / 2 _symmetry_space_group_name_H−M " P 42 /m n m"
8 y , x ,− z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 136
9 −x , − y , − z
10 −x+1 / 2 , y+1 / 2 , z+1 / 2 _cell_length_a 4.75000
11 x+1 / 2 , − y+1 / 2 , z+1 / 2 _cell_length_b 4.75000
12 x , y , − z _cell_length_c 2.74000
13 y , x , z _cell_angle_alpha 90.00000
14 y+1 / 2 , − x+1 / 2 , − z+1 / 2 _cell_angle_beta 90.00000

696
_cell_angle_gamma 90.00000 _space_group_symop_id
_space_group_symop_operation_xyz
loop_ 1 x,y,z
_space_group_symop_id 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_space_group_symop_operation_xyz 3 −x+1 / 2 , y+1 / 2 , − z+1 / 2
1 x,y,z 4 −x , − y , z
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2 5 −y , − x , − z
3 −x+1 / 2 , y+1 / 2 , − z+1 / 2 6 −y+1 / 2 , x+1 / 2 , z+1 / 2
4 −x , − y , z 7 y+1 / 2 , − x+1 / 2 , z+1 / 2
5 −y , − x , − z 8 y , x ,− z
6 −y+1 / 2 , x+1 / 2 , z+1 / 2 9 −x , − y , − z
7 y+1 / 2 , − x+1 / 2 , z+1 / 2 10 −x+1 / 2 , y+1 / 2 , z+1 / 2
8 y , x ,− z 11 x+1 / 2 , − y+1 / 2 , z+1 / 2
9 −x , − y , − z 12 x , y , − z
10 −x+1 / 2 , y+1 / 2 , z+1 / 2 13 y , x , z
11 x+1 / 2 , − y+1 / 2 , z+1 / 2 14 y+1 / 2 , − x+1 / 2 , − z+1 / 2
12 x , y , − z 15 −y+1 / 2 , x+1 / 2 , − z+1 / 2
13 y , x , z 16 −y , − x , z
14 y+1 / 2 , − x+1 / 2 , − z+1 / 2
15 −y+1 / 2 , x+1 / 2 , − z+1 / 2 loop_
16 −y , − x , z _atom_site_label
_atom_site_type_symbol
loop_ _atom_site_symmetry_multiplicity
_atom_site_label _atom_site_Wyckoff_label
_atom_site_type_symbol _atom_site_fract_x
_atom_site_symmetry_multiplicity _atom_site_fract_y
_atom_site_Wyckoff_label _atom_site_fract_z
_atom_site_fract_x _atom_site_occupancy
_atom_site_fract_y Ti1 Ti 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_fract_z O1 O 4 f 0.30496 0.30496 0.00000 1.00000
_atom_site_occupancy
O1 O 4 f 0.31000 0.31000 0.00000 1.00000 Rutile (TiO2 , C4): A2B_tP6_136_f_a - POSCAR
Be1 Be 4 g 0.33600 0.66400 0.00000 1.00000
A2B_tP6_136_f_a & a , c / a , x2 −−p a r a m s=4 . 5 9 2 2 , 0 . 6 4 4 0 0 5 0 5 2 0 4 5 , 0 . 3 0 4 9 6 & P4_2
β-BeO: AB_tP8_136_g_f - POSCAR ,→ /mnm D_{ 4h }^{ 14 } # 136 ( a f ) & t P 6 & C4 & TiO2 & R u t i l e & R. J .
,→ Swope , J . R. Smithe , and A. C. L a r s o n , Am. M i n e r a l . 80 ,
AB_tP8_136_g_f & a , c / a , x1 , x2 −−p a r a m s=4 . 7 5 , 0 . 5 7 6 8 4 2 1 0 5 2 6 3 , 0 . 3 1 , 0 . 3 3 6 & ,→ 448−453 ( 1995 )
,→ P4_2 /mnm D_{ 4h }^{ 14 } # 136 ( f g ) & t P 8 & & BeO & b e t a & D. K. 1.0000000000000000
,→ Smith , C. F . C l i n e , and S . B. Austerman , A c t a C r y s t . 18 , 4.59220000000000 0.00000000000000 0.00000000000000
,→ 393−397 ( 1965 ) 0.00000000000000 4.59220000000000 0.00000000000000
1.0000000000000000 0.00000000000000 0.00000000000000 2.95740000000000
4.75000000000000 0.00000000000000 0.00000000000000 O Ti
0.00000000000000 4.75000000000000 0.00000000000000 4 2
0.00000000000000 0.00000000000000 2.74000000000000 Direct
Be O 0.19504000000000 0.80496000000000 0.50000000000000 O ( 4f )
4 4 0.30496000000000 0.30496000000000 0.00000000000000 O ( 4f )
Direct 0.69504000000000 0.69504000000000 0.00000000000000 O ( 4f )
0.16400000000000 0.16400000000000 0.50000000000000 Be ( 4g ) 0.80496000000000 0.19504000000000 0.50000000000000 O ( 4f )
0.33600000000000 0.66400000000000 0.00000000000000 Be ( 4g ) 0.00000000000000 0.00000000000000 0.00000000000000 Ti ( 2a )
0.66400000000000 0.33600000000000 0.00000000000000 Be ( 4g ) 0.50000000000000 0.50000000000000 0.50000000000000 Ti ( 2a )
0.83600000000000 0.83600000000000 0.50000000000000 Be ( 4g )
0.19000000000000 0.81000000000000 0.50000000000000 O ( 4f ) σ-CrFe (D8b ): sigma_tP30_136_bf2ij - CIF
0.31000000000000 0.31000000000000 0.00000000000000 O ( 4f )
0.69000000000000 0.69000000000000 0.00000000000000 O ( 4f )
# CIF f i l e
0.81000000000000 0.19000000000000 0.50000000000000 O ( 4f )
data_findsym−output
Rutile (TiO2 , C4): A2B_tP6_136_f_a - CIF _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

# CIF f i l e _ c h e m i c a l _ n a m e _ m i n e r a l ’ s i g m a p h a s e CrFe , d i f f e r e n t e l e m e n t s u s e d t o
,→ d i s t i n g u i s h Wyckoff p o s i t i o n s ’
data_findsym−output _ c h e m i c a l _ f o r m u l a _ s u m ’ Pd Rh2 Ni4 Cr4 Fe4 ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_chemical_name_mineral ’ Rutile ’ _publ_author_name
_ c h e m i c a l _ f o r m u l a _ s u m ’ T i O2 ’ ’ H. L . Yakel ’
_journal_name_full
loop_ ;
_publ_author_name Acta C r y s t a l l o g r a p h i c a B
’ R. J e f f r e y Swope ’ ;
’ J o s e p h R. Smyth ’ _ j o u r n a l _ v o l u m e 39
’ A l l e n C. L a r s o n ’ _ j o u r n a l _ y e a r 1983
_journal_name_full _ j o u r n a l _ p a g e _ f i r s t 20
; _ j o u r n a l _ p a g e _ l a s t 28
American M i n e r a l o g i s t _publ_Section_title
; ;
_ j o u r n a l _ v o l u m e 80 Atom d i s t r i b u t i o n s i n s i g m a p h a s e s . I . Fe and Cr atom d i s t r i b u t i o n s i n
_ j o u r n a l _ y e a r 1995 ,→ a b i n a r y s i g m a p h a s e e q u i l i b r a t e d a t 1063 , 1013 and 923 K
_ j o u r n a l _ p a g e _ f i r s t 448 ;
_ j o u r n a l _ p a g e _ l a s t 453
_publ_Section_title # Found i n P e a r s o n Vol I I . p p . 2639
;
H i n r u t i l e − t y p e compounds : I . S i n g l e − c r y s t a l n e u t r o n and X−ray _aflow_proto ’ sigma_tP30_136_bf2ij ’
,→ d i f f r a c t i o n s t u d y o f H i n r u t i l e _ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 , y3 , x4 , y4 , x5 , z5 ’
; _aflow_params_values ’ 8.7966 , 0.518177477662 , 0.39864 , 0.13122 , 0.46349 ,
,→ 0 . 0 6 6 0 9 , 0 . 7 3 9 3 3 , 0 . 1 8 2 6 7 , 0 . 2 5 2 0 2 ’
# Found i n AMS D a t a b a s e _ a f l o w _ S t r u k t u r b e r i c h t ’ D8_b ’
_ a f l o w _ P e a r s o n ’ tP30 ’
_ a f l o w _ p r o t o ’ A2B_tP6_136_f_a ’
_ a f l o w _ p a r a m s ’ a , c / a , x2 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4n 2n "
_aflow_params_values ’ 4.5922 , 0.644005052045 , 0.30496 ’ _symmetry_space_group_name_H−M " P 42 /m n m"
_ a f l o w _ S t r u k t u r b e r i c h t ’C4 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 136
_ a f l o w _ P e a r s o n ’ tP6 ’
_cell_length_a 8.79660
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4n 2n " _cell_length_b 8.79660
_symmetry_space_group_name_H−M " P 42 /m n m" _cell_length_c 4.55820
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 136 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_length_a 4.59220 _cell_angle_gamma 90.00000
_cell_length_b 4.59220
_cell_length_c 2.95740 loop_
_cell_angle_alpha 90.00000 _space_group_symop_id
_cell_angle_beta 90.00000 _space_group_symop_operation_xyz
_cell_angle_gamma 90.00000 1 x,y,z
2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
loop_ 3 −x+1 / 2 , y+1 / 2 , − z+1 / 2

697
4 −x , − y , z _aflow_params_values ’ 3.957 , 1.29112964367 , 0.098 ’
5 −y , − x , − z _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
6 −y+1 / 2 , x+1 / 2 , z+1 / 2 _ a f l o w _ P e a r s o n ’ tP4 ’
7 y+1 / 2 , − x+1 / 2 , z+1 / 2
8 y , x ,− z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4n 2n "
9 −x , − y , − z _symmetry_space_group_name_H−M " P 42 /m n m"
10 −x+1 / 2 , y+1 / 2 , z+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 136
11 x+1 / 2 , − y+1 / 2 , z+1 / 2
12 x , y , − z _cell_length_a 3.95700
13 y , x , z _cell_length_b 3.95700
14 y+1 / 2 , − x+1 / 2 , − z+1 / 2 _cell_length_c 5.10900
15 −y+1 / 2 , x+1 / 2 , − z+1 / 2 _cell_angle_alpha 90.00000
16 −y , − x , z _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
loop_
_atom_site_label loop_
_atom_site_type_symbol _space_group_symop_id
_atom_site_symmetry_multiplicity _space_group_symop_operation_xyz
_atom_site_Wyckoff_label 1 x,y,z
_atom_site_fract_x 2 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_fract_y 3 −x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_fract_z 4 −x , − y , z
_atom_site_occupancy 5 −y , − x , − z
Pd1 Pd 2 b 0.00000 0.00000 0.50000 1.00000 6 −y+1 / 2 , x+1 / 2 , z+1 / 2
Rh1 Rh 4 f 0.39864 0.39864 0.00000 1.00000 7 y+1 / 2 , − x+1 / 2 , z+1 / 2
Ni1 Ni 8 i 0.13122 0.46349 0.00000 1.00000 8 y , x ,− z
Cr1 Cr 8 i 0.06609 0.73933 0.00000 1.00000 9 −x , − y , − z
Fe1 Fe 8 j 0.18267 0.18267 0.25202 1.00000 10 −x+1 / 2 , y+1 / 2 , z+1 / 2
11 x+1 / 2 , − y+1 / 2 , z+1 / 2
σ-CrFe (D8b ): sigma_tP30_136_bf2ij - POSCAR 12 x , y , − z
13 y , x , z
14 y+1 / 2 , − x+1 / 2 , − z+1 / 2
s i g m a _ t P 3 0 _ 1 3 6 _ b f 2 i j & a , c / a , x2 , x3 , y3 , x4 , y4 , x5 , z5 −−p a r a m s=8 . 7 9 6 6 ,
15 −y+1 / 2 , x+1 / 2 , − z+1 / 2
,→ 0 . 5 1 8 1 7 7 4 7 7 6 6 2 , 0 . 3 9 8 6 4 , 0 . 1 3 1 2 2 , 0 . 4 6 3 4 9 , 0 . 0 6 6 0 9 , 0 . 7 3 9 3 3 , 0 . 1 8 2 6 7 ,
16 −y , − x , z
,→ 0 . 2 5 2 0 2 & P4_2 /mnm D_{ 4h }^{ 14 } # 136 ( b f i ^ 2 j ) & t P 3 0 & D8_b &
,→ CrFe & s i g m a ( d i s o r d e r e d ) & H. L . Yakel , A c t a C r y s t B 39 , 20−28
loop_
,→ ( 1983 )
_atom_site_label
1.0000000000000000
_atom_site_type_symbol
8.79660000000000 0.00000000000000 0.00000000000000
_atom_site_symmetry_multiplicity
0.00000000000000 8.79660000000000 0.00000000000000
_atom_site_Wyckoff_label
0.00000000000000 0.00000000000000 4.55820000000000
_atom_site_fract_x
M
_atom_site_fract_y
30
_atom_site_fract_z
Direct
_atom_site_occupancy
0.00000000000000 0.00000000000000 0.50000000000000 M ( 2b )
N1 N 4 f 0.09800 0.09800 0.00000 1.00000
0.50000000000000 0.50000000000000 0.00000000000000 M ( 2b )
0.10136000000000 0.89864000000000 0.50000000000000 M ( 4f )
0.39864000000000 0.39864000000000 0.00000000000000 M ( 4f ) γ-N: A_tP4_136_f - POSCAR
0.60136000000000 0.60136000000000 0.00000000000000 M ( 4f )
0.89864000000000 0.10136000000000 0.50000000000000 M ( 4f ) A _ t P 4 _ 13 6 _ f & a , c / a , x1 −−p a r a m s=3 . 9 5 7 , 1 . 2 9 1 1 2 9 6 4 3 6 7 , 0 . 0 9 8 & P4_2 /mnm D_
0.03651000000000 0.63122000000000 0.50000000000000 M ( 8i ) ,→ { 4h }^{ 14 } # 136 ( f ) & t P 4 & & N & gamma & R. L . M i l l s and A. F .
0.13122000000000 0.46349000000000 0.00000000000000 M ( 8i ) ,→ Schuch , P h y s . R e v . L e t t . 23 , 1154−1156 ( 1969 )
0.36878000000000 0.96349000000000 0.50000000000000 M ( 8i ) 1.0000000000000000
0.46349000000000 0.13122000000000 0.00000000000000 M ( 8i ) 3.95700000000000 0.00000000000000 0.00000000000000
0.53651000000000 0.86878000000000 0.00000000000000 M ( 8i ) 0.00000000000000 3.95700000000000 0.00000000000000
0.63122000000000 0.03651000000000 0.50000000000000 M ( 8i ) 0.00000000000000 0.00000000000000 5.10900000000000
0.86878000000000 0.53651000000000 0.00000000000000 M ( 8i ) N
0.96349000000000 0.36878000000000 0.50000000000000 M ( 8i ) 4
0.06609000000000 0.73933000000000 0.00000000000000 M ( 8i ) Direct
0.23933000000000 0.43391000000000 0.50000000000000 M ( 8i ) 0.09800000000000 0.09800000000000 0.00000000000000 N ( 4f )
0.26067000000000 0.93391000000000 0.00000000000000 M ( 8i ) −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 N ( 4f )
0.43391000000000 0.23933000000000 0.50000000000000 M ( 8i ) 0.40200000000000 0.59800000000000 0.50000000000000 N ( 4f )
0.56609000000000 0.76067000000000 0.50000000000000 M ( 8i ) 0.59800000000000 0.40200000000000 0.50000000000000 N ( 4f )
0.73933000000000 0.06609000000000 0.00000000000000 M ( 8i )
0.76067000000000 0.56609000000000 0.50000000000000 M ( 8i ) Cl (A18): A_tP16_138_j - CIF
0.93391000000000 0.26067000000000 0.00000000000000 M ( 8i )
0.18267000000000 0.18267000000000 0.25202000000000 M ( 8j )
# CIF f i l e
0.18267000000000 0.18267000000000 0.74798000000000 M ( 8j )
0.31733000000000 0.68267000000000 0.24798000000000 M ( 8j )
data_findsym−output
0.31733000000000 0.68267000000000 0.75202000000000 M ( 8j )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.68267000000000 0.31733000000000 0.24798000000000 M ( 8j )
0.68267000000000 0.31733000000000 0.75202000000000 M ( 8j )
_chemical_name_mineral ’ ’
0.81733000000000 0.81733000000000 0.25202000000000 M ( 8j )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cl ’
0.81733000000000 0.81733000000000 0.74798000000000 M ( 8j )
loop_
γ-N: A_tP4_136_f - CIF _publ_author_name
’W. H. Keesom ’
# CIF f i l e ’ K. W. T a c o n i s ’
_journal_name_full
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Physica
;
_ c h e m i c a l _ n a m e _ m i n e r a l ’gamma n i t r o g e n ’ _journal_volume 3
_ c h e m i c a l _ f o r m u l a _ s u m ’N’ _ j o u r n a l _ y e a r 1936
_ j o u r n a l _ p a g e _ f i r s t 237
loop_ _ j o u r n a l _ p a g e _ l a s t 242
_publ_author_name _publ_Section_title
’ R. L . M i l l s ’ ;
’ A. F . Schuch ’ On t h e c r y s t a l s t r u c t u r e o f c h l o r i n e
_journal_name_full ;
;
P h y s i c a l Review L e t t e r s # Found i n Donohue , p p . 396 , S t r u k t u r b e r i c h t IV , p p . 1−4
;
_ j o u r n a l _ v o l u m e 23 _ a f l o w _ p r o t o ’ A_tP16_138_j ’
_ j o u r n a l _ y e a r 1969 _ a f l o w _ p a r a m s ’ a , c / a , x1 , y1 , z1 ’
_ j o u r n a l _ p a g e _ f i r s t 1154 _aflow_params_values ’ 8.56 , 0.714953271028 , 0.375 ,− 0.083 , 0.857 ’
_ j o u r n a l _ p a g e _ l a s t 1156 _ a f l o w _ S t r u k t u r b e r i c h t ’ A18 ’
_publ_Section_title _ a f l o w _ P e a r s o n ’ tP16 ’
;
C r y s t a l S t r u c t u r e o f Gamma N i t r o g e n _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 a c 2 a c "
; _symmetry_space_group_name_H−M " P 42 / n c m: 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 138
# Found i n Donohue , p p . 207−208
_cell_length_a 8.56000
_ a f l o w _ p r o t o ’ A_tP4_136_f ’ _cell_length_b 8.56000
_ a f l o w _ p a r a m s ’ a , c / a , x1 ’ _cell_length_c 6.12000

698
_ c e l l _ a n g l e _ a l p h a 90.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
_ c e l l _ a n g l e _ b e t a 90.00000
_cell_angle_gamma 90.00000 _cell_length_a 3.99930
_cell_length_b 3.99930
loop_ _cell_length_c 17.28300
_space_group_symop_id _cell_angle_alpha 90.00000
_space_group_symop_operation_xyz _cell_angle_beta 90.00000
1 x,y,z _cell_angle_gamma 90.00000
2 x+1 / 2 , − y , − z+1 / 2
3 −x , y+1 / 2 , − z+1 / 2 loop_
4 −x+1 / 2 , − y+1 / 2 , z _space_group_symop_id
5 −y , − x , − z _space_group_symop_operation_xyz
6 −y+1 / 2 , x , z+1 / 2 1 x,y,z
7 y , − x+1 / 2 , z+1 / 2 2 x ,− y ,− z
8 y+1 / 2 , x+1 / 2 , − z 3 −x , y , − z
9 −x , − y , − z 4 −x , − y , z
10 −x+1 / 2 , y , z+1 / 2 5 −y , − x , − z
11 x , − y+1 / 2 , z+1 / 2 6 −y , x , z
12 x+1 / 2 , y+1 / 2 , − z 7 y ,− x , z
13 y , x , z 8 y , x ,− z
14 y+1 / 2 , − x , − z+1 / 2 9 −x , − y , − z
15 −y , x+1 / 2 , − z+1 / 2 10 −x , y , z
16 −y+1 / 2 , − x+1 / 2 , z 11 x , − y , z
12 x , y , − z
loop_ 13 y , x , z
_atom_site_label 14 y , − x , − z
_atom_site_type_symbol 15 −y , x , − z
_atom_site_symmetry_multiplicity 16 −y , − x , z
_atom_site_Wyckoff_label 17 x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_fract_x 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_fract_y 19 −x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_fract_z 20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_occupancy 21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
Cl1 Cl 16 j 0 . 3 7 5 0 0 − 0 . 0 8 3 0 0 0 . 8 5 7 0 0 1 . 0 0 0 0 0 22 −y+1 / 2 , x+1 / 2 , z+1 / 2
23 y+1 / 2 , − x+1 / 2 , z+1 / 2
Cl (A18): A_tP16_138_j - POSCAR 24 y+1 / 2 , x+1 / 2 , − z+1 / 2
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
26 −x+1 / 2 , y+1 / 2 , z+1 / 2
A _ t P 1 6 _ 1 3 8 _ j & a , c / a , x1 , y1 , z1 −−p a r a m s=8 . 5 6 , 0 . 7 1 4 9 5 3 2 7 1 0 2 8 , 0 . 3 7 5 , − 0 . 0 8 3 ,
27 x+1 / 2 , − y+1 / 2 , z+1 / 2
,→ 0 . 8 5 7 & P4_2 / ncm D_{ 4h }^{ 16 } # 138 ( j ) & t P 1 6 & A18 & Cl & & W.
28 x+1 / 2 , y+1 / 2 , − z+1 / 2
,→ H. Keesom and K. W. T a c o n i s , P h y s i c a 3 , 237−242 ( 1936 )
29 y+1 / 2 , x+1 / 2 , z+1 / 2
1.0000000000000000
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
8.56000000000000 0.00000000000000 0.00000000000000
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
0.00000000000000 8.56000000000000 0.00000000000000
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
0.00000000000000 0.00000000000000 6.12000000000000
Cl
loop_
16
_atom_site_label
Direct
_atom_site_type_symbol
0.3750000000000 −0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0.8570000000000 Cl ( 16j )
_atom_site_symmetry_multiplicity
0.1250000000000 0.5830000000000 0.8570000000000 Cl ( 16j )
_atom_site_Wyckoff_label
0.5830000000000 0.3750000000000 0.3570000000000 Cl ( 16j )
_atom_site_fract_x
−0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0.1250000000000 0.3570000000000 Cl ( 16j )
_atom_site_fract_y
0.6250000000000 0.4170000000000 0.6430000000000 Cl ( 16j )
_atom_site_fract_z
0.8750000000000 0.0830000000000 0.6430000000000 Cl ( 16j )
_atom_site_occupancy
0.4170000000000 0.8750000000000 0.1430000000000 Cl ( 16j )
Al1 Al 4 c 0.00000 0.50000 0.00000 1.00000
0.0830000000000 0.6250000000000 0.1430000000000 Cl ( 16j )
Al2 Al 4 d 0.00000 0.50000 0.25000 1.00000
0.6250000000000 0.0830000000000 0.1430000000000 Cl ( 16j )
Al3 Al 4 e 0.00000 0.00000 0.37498 1.00000
0.8750000000000 0.4170000000000 0.1430000000000 Cl ( 16j )
Zr1 Zr 4 e 0.00000 0.00000 0.11886 1.00000
0.4170000000000 0.6250000000000 0.6430000000000 Cl ( 16j )
0.0830000000000 0.8750000000000 0.6430000000000 Cl ( 16j )
0.3750000000000 0.5830000000000 0.3570000000000 Cl ( 16j ) Al3 Zr (D023 ): A3B_tI16_139_cde_e - POSCAR
0.1250000000000 −0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0.3570000000000 Cl ( 16j )
0.5830000000000 0.1250000000000 0.8570000000000 Cl ( 16j ) A 3 B _ t I 1 6 _ 1 3 9 _ c d e _ e & a , c / a , z3 , z4 −−p a r a m s=3 . 9 9 9 3 , 4 . 3 2 1 5 0 6 2 6 3 6 , 0 . 3 7 4 9 8 ,
−0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0.3750000000000 0.8570000000000 Cl ( 16j ) ,→ 0 . 1 1 8 8 6 & I 4 /mmm D_{ 4h }^{ 17 } # 139 ( c d e ^ 2 ) & t I 1 6 & D0_{ 23 } &
,→ Al3Zr & & Y. Ma , C. R { \ o }mming , B. Lebech , J . Gj { \ o } n n e s and
Al3 Zr (D023 ): A3B_tI16_139_cde_e - CIF ,→ J . T a f t { \ o } , A c t a C r y s t . B 48 , 11−16 ( 1992 )
1.0000000000000000
−1 . 9 9 9 6 5 0 0 0 0 0 0 0 0 0 1.99965000000000 8.64150000000000
# CIF f i l e
1 . 9 9 9 6 5 0 0 0 0 0 0 0 0 0 −1 . 9 9 9 6 5 0 0 0 0 0 0 0 0 0 8.64150000000000
1.99965000000000 1 . 9 9 9 6 5 0 0 0 0 0 0 0 0 0 −8 . 6 4 1 5 0 0 0 0 0 0 0 0 0 0
data_findsym−output
Al Zr
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
6 2
Direct
_chemical_name_mineral ’ ’
0.00000000000000 0.50000000000000 0.50000000000000 Al ( 4c )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al3 Zr ’
0.50000000000000 0.00000000000000 0.50000000000000 Al ( 4c )
0.25000000000000 0.75000000000000 0.50000000000000 Al ( 4d )
loop_
0.75000000000000 0.25000000000000 0.50000000000000 Al ( 4d )
_publ_author_name
0.37498000000000 0.37498000000000 0.00000000000000 Al ( 4e )
’ Y. Ma’
0.62502000000000 0.62502000000000 0.00000000000000 Al ( 4e )
’ C. R { \ o }mming ’
0.11886000000000 0.11886000000000 0.00000000000000 Zr ( 4e )
’ B. Lebech ’
0.88114000000000 0.88114000000000 0.00000000000000 Zr ( 4e )
’ J . Gj { \ o } nnes ’
’ J. Taft {\ o} ’
_journal_name_full Hypothetical BCT5 Si: A_tI4_139_e - CIF
;
Acta C r y s t a l l o g r a p h i c a B # CIF f i l e
;
_ j o u r n a l _ v o l u m e 48 data_findsym−output
_ j o u r n a l _ y e a r 1992 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ j o u r n a l _ p a g e _ f i r s t 11
_ j o u r n a l _ p a g e _ l a s t 16 _ c h e m i c a l _ n a m e _ m i n e r a l ’BCT5 ’
_publ_Section_title _ c h e m i c a l _ f o r m u l a _ s u m ’ Si ’
;
S t r u c t u r e R e f i n e m e n t o f AI3Zr u s i n g S i n g l e − C r y s t a l X−ray D i f f r a c t i o n , loop_
,→ Powder N e u t r o n D i f f r a c t i o n and CBED _publ_author_name
; ’ L . L . Boyer ’
’ Efthimios Kaxiras ’
# Found i n g h o s h 0 5 : AlTM ’ J . L . Feldman ’
’ J . Q. B r o u g h t o n ’
_ a f l o w _ p r o t o ’ A3B_tI16_139_cde_e ’ ’ M. J . Mehl ’
_ a f l o w _ p a r a m s ’ a , c / a , z3 , z4 ’ _journal_name_full
_aflow_params_values ’ 3.9993 , 4.3215062636 , 0.37498 , 0.11886 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_23 ’ P h y s i c a l Review L e t t e r s
_aflow_Pearson ’ tI16 ’ ;
_ j o u r n a l _ v o l u m e 67
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 " _ j o u r n a l _ y e a r 1991
_symmetry_space_group_name_H−M " I 4 /m m m" _ j o u r n a l _ p a g e _ f i r s t 715

699
_ j o u r n a l _ p a g e _ l a s t 718 ;
_publ_Section_title P h y s i c a l Review L e t t e r s
; ;
New l o w − e n e r g y c r y s t a l s t r u c t u r e f o r s i l i c o n _ j o u r n a l _ v o l u m e 58
; _ j o u r n a l _ y e a r 1987
_ j o u r n a l _ p a g e _ f i r s t 1024
_ a f l o w _ p r o t o ’ A_tI4_139_e ’ _ j o u r n a l _ p a g e _ l a s t 1029
_ a f l o w _ p a r a m s ’ a , c / a , z1 ’ _publ_Section_title
_aflow_params_values ’ 3.34916 , 1.94217355994 , 0.819 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ L a t t i c e i n s t a b i l i t y and high−$T_c$ s u p e r c o n d u c t i v i t y i n La$_ { 2−x }
_aflow_Pearson ’ tI4 ’ ,→ $Ba$_x$CuO$_4$
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
_symmetry_space_group_name_H−M " I 4 /m m m" # Found i n shaked94 : h i g h t c s t r u c t
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
_ a f l o w _ p r o t o ’ AB2C4_tI14_139_a_e_ce ’
_cell_length_a 3.34916 _ a f l o w _ p a r a m s ’ a , c / a , z3 , z4 ’
_cell_length_b 3.34916 _aflow_params_values ’ 3.7817 , 3.50337149959 , 0.36075 , 0.1824 ’
_cell_length_c 6.50465 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_angle_alpha 90.00000 _aflow_Pearson ’ tI14 ’
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
_symmetry_space_group_name_H−M " I 4 /m m m"
loop_ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
_space_group_symop_id
_space_group_symop_operation_xyz _cell_length_a 3.78170
1 x,y,z _cell_length_b 3.78170
2 x ,− y ,− z _cell_length_c 13.24870
3 −x , y , − z _cell_angle_alpha 90.00000
4 −x , − y , z _cell_angle_beta 90.00000
5 −y , − x , − z _cell_angle_gamma 90.00000
6 −y , x , z
7 y ,− x , z loop_
8 y , x ,− z _space_group_symop_id
9 −x , − y , − z _space_group_symop_operation_xyz
10 −x , y , z 1 x,y,z
11 x , − y , z 2 x ,− y ,− z
12 x , y , − z 3 −x , y , − z
13 y , x , z 4 −x , − y , z
14 y , − x , − z 5 −y , − x , − z
15 −y , x , − z 6 −y , x , z
16 −y , − x , z 7 y ,− x , z
17 x+1 / 2 , y+1 / 2 , z+1 / 2 8 y , x ,− z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 9 −x , − y , − z
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2 10 −x , y , z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2 11 x , − y , z
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 12 x , y , − z
22 −y+1 / 2 , x+1 / 2 , z+1 / 2 13 y , x , z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2 14 y , − x , − z
24 y+1 / 2 , x+1 / 2 , − z+1 / 2 15 −y , x , − z
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 16 −y , − x , z
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 17 x+1 / 2 , y+1 / 2 , z+1 / 2
27 x+1 / 2 , − y+1 / 2 , z+1 / 2 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
28 x+1 / 2 , y+1 / 2 , − z+1 / 2 19 −x+1 / 2 , y+1 / 2 , − z+1 / 2
29 y+1 / 2 , x+1 / 2 , z+1 / 2 20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2 21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2 22 −y+1 / 2 , x+1 / 2 , z+1 / 2
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2 23 y+1 / 2 , − x+1 / 2 , z+1 / 2
24 y+1 / 2 , x+1 / 2 , − z+1 / 2
loop_ 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_label 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_type_symbol 27 x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_symmetry_multiplicity 28 x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_Wyckoff_label 29 y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_fract_x 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
_atom_site_fract_y 31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
_atom_site_fract_z 32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
_atom_site_occupancy
Si1 Si 4 e 0.00000 0.00000 0.81900 1.00000 loop_
_atom_site_label
Hypothetical BCT5 Si: A_tI4_139_e - POSCAR _atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
A _ t I 4 _ 1 3 9 _ e & a , c / a , z1 −−p a r a m s=3 . 3 4 9 1 6 , 1 . 9 4 2 1 7 3 5 5 9 9 4 , 0 . 8 1 9 & I 4 /mmm
_atom_site_fract_x
,→ D_{ 4h }^{ 17 } # 139 ( e ) & t I 4 & & S i & BCT5 & L . L . Boyer , E .
_atom_site_fract_y
,→ K a x i r a s , J . L . Feldman , J . Q. B r o u g h t o n and M. J . Mehl , PRL 67 ,
_atom_site_fract_z
,→ 715−718 ( 1991 )
_atom_site_occupancy
1.0000000000000000
Cu1 Cu 2 a 0.00000 0.00000 0.00000 1.00000
−1 . 6 7 4 5 8 1 2 7 5 6 6 5 0 0 1.67458127566500 3.25232312221200
O1 O 4 c 0.00000 0.50000 0.00000 1.00000
1 . 6 7 4 5 8 1 2 7 5 6 6 5 0 0 −1 . 6 7 4 5 8 1 2 7 5 6 6 5 0 0 3.25232312221200
La1 La 4 e 0.00000 0.00000 0.36075 1.00000
1.67458127566500 1 . 6 7 4 5 8 1 2 7 5 6 6 5 0 0 −3 . 2 5 2 3 2 3 1 2 2 2 1 2 0 0
O2 O 4 e 0.00000 0.00000 0.18240 1.00000
Si
2
Direct 0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce - POSCAR
0.18100000000000 0.18100000000000 0.00000000000000 Si ( 4e )
0.81900000000000 0.81900000000000 0.00000000000000 Si ( 4e ) AB2C4_tI14_139_a_e_ce & a , c / a , z3 , z4 −−p a r a m s=3 . 7 8 1 7 , 3 . 5 0 3 3 7 1 4 9 9 5 9 ,
,→ 0 . 3 6 0 7 5 , 0 . 1 8 2 4 & I 4 /mmm D_{ 4h }^{ 17 } # 139 ( a c e ^ 2 ) & t I 1 4 & &
,→ ( La , Ba ) 2CuO4 & 0201 S u p e r c o n d u c t o r & J . D. J o r g e n s e n e t a l . ,
0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce - CIF
,→ PRL 58 , 1024−1028 ( 1987 )
1.0000000000000000
# CIF f i l e −1 . 8 9 0 8 5 0 0 0 0 0 0 0 1.890850000000 6.624350000000
1 . 8 9 0 8 5 0 0 0 0 0 0 0 −1 . 8 9 0 8 5 0 0 0 0 0 0 0 6.624350000000
data_findsym−output 1.890850000000 1 . 8 9 0 8 5 0 0 0 0 0 0 0 −6 . 6 2 4 3 5 0 0 0 0 0 0 0
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Cu La O
1 2 4
_ c h e m i c a l _ n a m e _ m i n e r a l ’ ( La , Ba ) CuO4 ’ Direct
_ c h e m i c a l _ f o r m u l a _ s u m ’ La2 Cu O4 ’ 0.000000000000 0.000000000000 0.000000000000 Cu ( 2a )
0.360750000000 0.360750000000 0.000000000000 La ( 4e )
loop_ 0.639250000000 0.639250000000 0.000000000000 La ( 4e )
_publ_author_name 0.500000000000 0.000000000000 0.500000000000 O ( 4c )
’ J . D. J o r g e n s e n ’ 0.000000000000 0.500000000000 0.500000000000 O ( 4c )
’ H.−B. Sch \ " { u } t t l e r ’ 0.182400000000 0.182400000000 0.000000000000 O ( 4e )
’ D. G. Hinks ’ 0.817600000000 0.817600000000 0.000000000000 O ( 4e )
’ D. W. Capone , I I ’
’ K. Zhang ’
’ M. B. Brodsky ’ Mn12 Th (D2b ): A12B_tI26_139_fij_a - CIF
_journal_name_full

700
# CIF f i l e 4.23500000000000 4.23500000000000 −2 . 4 7 5 0 0 0 0 0 0 0 0 0 0 0
Mn Th
data_findsym−output 12 1
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Direct
0.00000000000000 0.00000000000000 0.50000000000000 Mn ( 8f )
_chemical_name_mineral ’ ’ 0.00000000000000 0.50000000000000 0.00000000000000 Mn ( 8f )
_ c h e m i c a l _ f o r m u l a _ s u m ’Mn12 Th ’ 0.50000000000000 0.00000000000000 0.00000000000000 Mn ( 8f )
0.50000000000000 0.50000000000000 0.50000000000000 Mn ( 8f )
loop_ 0.00000000000000 0.36100000000000 0.36100000000000 Mn ( 8i )
_publ_author_name 0.00000000000000 0.63900000000000 0.63900000000000 Mn ( 8i )
’ J o h n V. F l o r i o ’ 0.36100000000000 0.00000000000000 0.36100000000000 Mn ( 8i )
’ R. E . Rundle ’ 0.63900000000000 0.00000000000000 0.63900000000000 Mn ( 8i )
’ A. I . Snow ’ 0.27800000000000 0.50000000000000 0.77800000000000 Mn ( 8j )
_journal_name_full 0.50000000000000 0.27800000000000 0.77800000000000 Mn ( 8j )
; 0.50000000000000 0.72200000000000 0.22200000000000 Mn ( 8j )
Acta C r y s t a l l o g r a p h i c a 0.72200000000000 0.50000000000000 0.22200000000000 Mn ( 8j )
; 0.00000000000000 0.00000000000000 0.00000000000000 Th ( 2a )
_journal_volume 5
_ j o u r n a l _ y e a r 1952 In (A6): A_tI2_139_a - CIF
_ j o u r n a l _ p a g e _ f i r s t 449
_ j o u r n a l _ p a g e _ l a s t 457
# CIF f i l e
_publ_Section_title
;
data_findsym−output
Compounds o f t h o r i u m w i t h t r a n s i t i o n m e t a l s . I . The t h o r i u m − m a n g a n e s e
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
,→ s y s t e m
;
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Indium ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ In ’
# Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 4396
loop_
_aflow_proto ’ A12B_tI26_139_fij_a ’
_publ_author_name
_ a f l o w _ p a r a m s ’ a , c / a , x3 , x4 ’
’ V. T . Deshpande ’
_aflow_params_values ’ 8.47 , 0.584415584416 , 0.361 , 0.278 ’
’ R. R. Pawar ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D2_b ’
_journal_name_full
_aflow_Pearson ’ tI26 ’
;
Acta C r y s t a l l o g r a p h i c a A
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
;
_symmetry_space_group_name_H−M " I 4 /m m m"
_ j o u r n a l _ v o l u m e 25
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
_ j o u r n a l _ y e a r 1969
_ j o u r n a l _ p a g e _ f i r s t 415
_cell_length_a 8.47000
_ j o u r n a l _ p a g e _ l a s t 416
_cell_length_b 8.47000
_publ_Section_title
_cell_length_c 4.95000
;
_cell_angle_alpha 90.00000
A n i s o t r o p i c Thermal Expansion of Indium
_cell_angle_beta 90.00000
;
_cell_angle_gamma 90.00000
# Found i n Donohue , p p . 244−246
loop_
_space_group_symop_id
_ a f l o w _ p r o t o ’ A_tI2_139_a ’
_space_group_symop_operation_xyz
_aflow_params ’a , c / a ’
1 x,y,z
_aflow_params_values ’ 4.6002 , 1.07523585931 ’
2 x ,− y ,− z
_ a f l o w _ S t r u k t u r b e r i c h t ’A6 ’
3 −x , y , − z
_aflow_Pearson ’ tI2 ’
4 −x , − y , z
5 −y , − x , − z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
6 −y , x , z
_symmetry_space_group_name_H−M " I 4 /m m m"
7 y ,− x , z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
8 y , x ,− z
9 −x , − y , − z
_cell_length_a 4.60020
10 −x , y , z
_cell_length_b 4.60020
11 x , − y , z
_cell_length_c 4.94630
12 x , y , − z
_cell_angle_alpha 90.00000
13 y , x , z
_cell_angle_beta 90.00000
14 y , − x , − z
_cell_angle_gamma 90.00000
15 −y , x , − z
16 −y , − x , z
loop_
17 x+1 / 2 , y+1 / 2 , z+1 / 2
_space_group_symop_id
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_space_group_symop_operation_xyz
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2
1 x,y,z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
2 x ,− y ,− z
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
3 −x , y , − z
22 −y+1 / 2 , x+1 / 2 , z+1 / 2
4 −x , − y , z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2
5 −y , − x , − z
24 y+1 / 2 , x+1 / 2 , − z+1 / 2
6 −y , x , z
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
7 y ,− x , z
26 −x+1 / 2 , y+1 / 2 , z+1 / 2
8 y , x ,− z
27 x+1 / 2 , − y+1 / 2 , z+1 / 2
9 −x , − y , − z
28 x+1 / 2 , y+1 / 2 , − z+1 / 2
10 −x , y , z
29 y+1 / 2 , x+1 / 2 , z+1 / 2
11 x , − y , z
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
12 x , y , − z
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
13 y , x , z
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
14 y , − x , − z
15 −y , x , − z
loop_
16 −y , − x , z
_atom_site_label
17 x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_type_symbol
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_symmetry_multiplicity
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_Wyckoff_label
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_fract_x
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
_atom_site_fract_y
22 −y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_fract_z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2
_atom_site_occupancy
24 y+1 / 2 , x+1 / 2 , − z+1 / 2
Th1 Th 2 a 0.00000 0.00000 0.00000 1.00000
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
Mn1 Mn 8 f 0.25000 0.25000 0.25000 1.00000
26 −x+1 / 2 , y+1 / 2 , z+1 / 2
Mn2 Mn 8 i 0.36100 0.00000 0.00000 1.00000
27 x+1 / 2 , − y+1 / 2 , z+1 / 2
Mn3 Mn 8 j 0.27800 0.50000 0.00000 1.00000
28 x+1 / 2 , y+1 / 2 , − z+1 / 2
29 y+1 / 2 , x+1 / 2 , z+1 / 2
Mn12 Th (D2b ): A12B_tI26_139_fij_a - POSCAR 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
A 1 2 B _ t I 2 6 _ 1 3 9 _ f i j _ a & a , c / a , x3 , x4 −−p a r a m s=8 . 4 7 , 0 . 5 8 4 4 1 5 5 8 4 4 1 6 , 0 . 3 6 1 , 32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
,→ 0 . 2 7 8 & I 4 /mmm D_{ 4h }^{ 17 } # 139 ( a f i j ) & t I 2 6 & D2_b &
,→ Mn12Th & & J . V. F l o r i o , R. E . R u n d l e and A. I . Snow , A c t a loop_
,→ C r y s t . 5 , 449−457 ( 1952 ) _atom_site_label
1.0000000000000000 _atom_site_type_symbol
−4 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 4.23500000000000 2.47500000000000 _atom_site_symmetry_multiplicity
4 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 −4 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 2.47500000000000 _atom_site_Wyckoff_label

701
_atom_site_fract_x _atom_site_Wyckoff_label
_atom_site_fract_y _atom_site_fract_x
_atom_site_fract_z _atom_site_fract_y
_atom_site_occupancy _atom_site_fract_z
In1 In 2 a 0.00000 0.00000 0.00000 1.00000 _atom_site_occupancy
C1 C 8 h 0.17916 0.17916 0.00000 1.00000
In (A6): A_tI2_139_a - POSCAR
Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings: A_tI8_139_h - POSCAR
A _ t I 2 _ 1 3 9 _ a & a , c / a −−p a r a m s=4 . 6 0 0 2 , 1 . 0 7 5 2 3 5 8 5 9 3 1 & I 4 /mmm D_{ 4h }^{ 17
,→ } # 139 ( a ) & t I 2 & A6 & I n & & V. T . Deshpande and R. R. Pawar , A _ t I 8 _ 1 3 9 _ h & a , c / a , x1 −−p a r a m s=4 . 3 3 1 8 4 , 0 . 5 7 4 1 0 2 4 5 9 9 2 5 , 0 . 1 7 9 1 6 & I 4 /mmm
,→ A c t a C r y s t . B 25 , 415−416 ( 1969 ) ,→ D_{ 4h }^{ 17 } # 139 ( h ) & t I 8 & & C & h y p o t h e t i c a l 4−member
1.0000000000000000 ,→ r i n g s t r u c t u r e & P . A. S c h u l t z , K. Leung and E . B. S t e c h e l , PRB
−2 . 3 0 0 1 0 0 0 0 0 0 0 0 2 . 3 0 0 1 0 0 0 0 0 0 0 0 2 . 4 7 3 1 5 0 0 0 0 0 0 0 ,→ 59 , 733−741 ( 1999 )
2 . 3 0 0 1 0 0 0 0 0 0 0 0 −2 . 3 0 0 1 0 0 0 0 0 0 0 0 2 . 4 7 3 1 5 0 0 0 0 0 0 0 1.0000000000000000
2 . 3 0 0 1 0 0 0 0 0 0 0 0 2 . 3 0 0 1 0 0 0 0 0 0 0 0 −2 . 4 7 3 1 5 0 0 0 0 0 0 0 −2 . 1 6 5 9 2 0 0 0 0 0 0 0 0 0 2.16592000000000 1.24346000000000
In 2 . 1 6 5 9 2 0 0 0 0 0 0 0 0 0 −2 . 1 6 5 9 2 0 0 0 0 0 0 0 0 0 1.24346000000000
1 2.16592000000000 2 . 1 6 5 9 2 0 0 0 0 0 0 0 0 0 −1 . 2 4 3 4 6 0 0 0 0 0 0 0 0 0
Direct C
0.00000000000000 0.00000000000000 0.00000000000000 In ( 2a ) 4
Direct
Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings: A_tI8_139_h - CIF 0.17916000000000 0.17916000000000 0.35832000000000 C ( 8h )
0.17916000000000 0.82084000000000 0.00000000000000 C ( 8h )
0.82084000000000 0.17916000000000 0.00000000000000 C ( 8h )
# CIF f i l e
0.82084000000000 0.82084000000000 0.64168000000000 C ( 8h )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Al3 Ti (D022 ): A3B_tI8_139_bd_a - CIF

_ c h e m i c a l _ n a m e _ m i n e r a l ’ T h e o r e t i c a l Carbon S t r u c t u r e ’ # CIF f i l e
_ c h e m i c a l _ f o r m u l a _ s u m ’C’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ P e t e r A. S c h u l t z ’ _chemical_name_mineral ’ ’
’ Kevin Leung ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Al3 Ti ’
’ E . B. S t e c h e l ’
_journal_name_full loop_
; _publ_author_name
P h y s i c a l Review B ’ P . Norby ’
; ’ A. N{ \ o } r l u n d C h r i s t e n s e n ’
_ j o u r n a l _ v o l u m e 59 _journal_name_full
_ j o u r n a l _ y e a r 1999 ;
_ j o u r n a l _ p a g e _ f i r s t 733 A c t a Chemica S c a n d i n a v i c a
_ j o u r n a l _ p a g e _ l a s t 741 ;
_publ_Section_title _ j o u r n a l _ v o l u m e A40
; _ j o u r n a l _ y e a r 1986
S m a l l r i n g s and amorphous t e t r a h e d r a l c a r b o n _ j o u r n a l _ p a g e _ f i r s t 157
; _ j o u r n a l _ p a g e _ l a s t 159
_publ_Section_title
_ a f l o w _ p r o t o ’ A_tI8_139_h ’ ;
_ a f l o w _ p a r a m s ’ a , c / a , x1 ’ P r e p a r a t i o n and S t r u c t u r e o f A l $ _ 3 $ T i
_aflow_params_values ’ 4.33184 , 0.574102459925 , 0.17916 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_aflow_Pearson ’ tI8 ’ # Found i n P e a r s o n ’ s Handbook , V o l . I , p . 1023

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 " _ a f l o w _ p r o t o ’ A3B_tI8_139_bd_a ’

_symmetry_space_group_name_H−M " I 4 /m m m" _aflow_params ’a , c / a ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139 _aflow_params_values ’ 3.8537 , 2.22744375535 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_22 ’
_cell_length_a 4.33184 _aflow_Pearson ’ tI8 ’
_cell_length_b 4.33184
_cell_length_c 2.48692 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
_cell_angle_alpha 90.00000 _symmetry_space_group_name_H−M " I 4 /m m m"
_cell_angle_beta 90.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
_cell_angle_gamma 90.00000
_cell_length_a 3.85370
loop_ _cell_length_b 3.85370
_space_group_symop_id _cell_length_c 8.58390
_space_group_symop_operation_xyz _cell_angle_alpha 90.00000
1 x,y,z _cell_angle_beta 90.00000
2 x ,− y ,− z _cell_angle_gamma 90.00000
3 −x , y , − z
4 −x , − y , z loop_
5 −y , − x , − z _space_group_symop_id
6 −y , x , z _space_group_symop_operation_xyz
7 y ,− x , z 1 x,y,z
8 y , x ,− z 2 x ,− y ,− z
9 −x , − y , − z 3 −x , y , − z
10 −x , y , z 4 −x , − y , z
11 x , − y , z 5 −y , − x , − z
12 x , y , − z 6 −y , x , z
13 y , x , z 7 y ,− x , z
14 y , − x , − z 8 y , x ,− z
15 −y , x , − z 9 −x , − y , − z
16 −y , − x , z 10 −x , y , z
17 x+1 / 2 , y+1 / 2 , z+1 / 2 11 x , − y , z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 12 x , y , − z
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2 13 y , x , z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2 14 y , − x , − z
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 15 −y , x , − z
22 −y+1 / 2 , x+1 / 2 , z+1 / 2 16 −y , − x , z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2 17 x+1 / 2 , y+1 / 2 , z+1 / 2
24 y+1 / 2 , x+1 / 2 , − z+1 / 2 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 19 −x+1 / 2 , y+1 / 2 , − z+1 / 2
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
27 x+1 / 2 , − y+1 / 2 , z+1 / 2 21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
28 x+1 / 2 , y+1 / 2 , − z+1 / 2 22 −y+1 / 2 , x+1 / 2 , z+1 / 2
29 y+1 / 2 , x+1 / 2 , z+1 / 2 23 y+1 / 2 , − x+1 / 2 , z+1 / 2
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2 24 y+1 / 2 , x+1 / 2 , − z+1 / 2
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
27 x+1 / 2 , − y+1 / 2 , z+1 / 2
loop_ 28 x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_label 29 y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_type_symbol 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
_atom_site_symmetry_multiplicity 31 −y+1 / 2 , x+1 / 2 , − z+1 / 2

702
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2 24 y+1 / 2 , x+1 / 2 , − z+1 / 2
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
loop_ 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_label 27 x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_type_symbol 28 x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_symmetry_multiplicity 29 y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_Wyckoff_label 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
_atom_site_fract_x 31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
_atom_site_fract_y 32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
_atom_site_fract_z
_atom_site_occupancy loop_
Ti1 Ti 2 a 0.00000 0.00000 0.00000 1.00000 _atom_site_label
Al1 Al 2 b 0.00000 0.00000 0.50000 1.00000 _atom_site_type_symbol
Al2 Al 4 d 0.00000 0.50000 0.25000 1.00000 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
Al3 Ti (D022 ): A3B_tI8_139_bd_a - POSCAR _atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
A3B_tI8_139_bd_a & a , c / a −−p a r a m s=3 . 8 5 3 7 , 2 . 2 2 7 4 4 3 7 5 5 3 5 & I 4 /mmm D_{ 4h
_atom_site_occupancy
,→ }^{ 17 } # 139 ( abd ) & t I 8 & D0_{ 22 } & A l 3 T i & & P . Norby and A.
Mo1 Mo 2 a 0.00000 0.00000 0.00000 1.00000
,→ N o r l u n d C h r i s t e n s e n , A c t a Chem. S c a n d . A 40 , 157−159 ( 1986 )
Si1 Si 4 e 0.00000 0.00000 0.33530 1.00000
1.0000000000000000
−1 . 9 2 6 8 5 0 0 0 0 0 0 0 0 0 1.92685000000000 4.29195000000000
1 . 9 2 6 8 5 0 0 0 0 0 0 0 0 0 −1 . 9 2 6 8 5 0 0 0 0 0 0 0 0 0 4.29195000000000 MoSi2 (C11b ): AB2_tI6_139_a_e - POSCAR
1.92685000000000 1 . 9 2 6 8 5 0 0 0 0 0 0 0 0 0 −4 . 2 9 1 9 5 0 0 0 0 0 0 0 0 0
Al Ti A B 2_ t I 6_ 1 3 9_ a _ e & a , c / a , z2 −−p a r a m s=3 . 2 0 6 4 , 2 . 4 4 7 5 4 2 4 1 5 1 7 , 0 . 3 3 5 3 & I 4 /mmm
3 1 ,→ D_{ 4h }^{ 17 } # 139 ( a e ) & t I 6 & C11_b & MoSi_2 & & Y. Harada ,
Direct ,→ M. Morinaga , D. Saso , M. T a k a t a and M. S a k a t a , I n t e r m e t a l l i c s
0.50000000000000 0.50000000000000 0.00000000000000 Al ( 2b ) ,→ 6 , 523−527 ( 1998 )
0.25000000000000 0.75000000000000 0.50000000000000 Al ( 4d ) 1.0000000000000000
0.75000000000000 0.25000000000000 0.50000000000000 Al ( 4d ) −1 . 6 0 3 2 0 0 0 0 0 0 0 0 0 0 1.60320000000000 3.92390000000054
0.00000000000000 0.00000000000000 0.00000000000000 Ti ( 2a ) 1 . 6 0 3 2 0 0 0 0 0 0 0 0 0 0 −1 . 6 0 3 2 0 0 0 0 0 0 0 0 0 0 3.92390000000054
1.60320000000000 1 . 6 0 3 2 0 0 0 0 0 0 0 0 0 0 −3 . 9 2 3 9 0 0 0 0 0 0 0 0 5 4
MoSi2 (C11b ): AB2_tI6_139_a_e - CIF Mo Si
1 2
Direct
# CIF f i l e
0.00000000000000 0.00000000000000 0.00000000000000 Mo ( 2a )
0.33530000000000 0.33530000000000 0.00000000000000 Si ( 4e )
data_findsym−output
0.66470000000000 0.66470000000000 0.00000000000000 Si ( 4e )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

_chemical_name_mineral ’ ’ V4 Zn5 : A4B5_tI18_139_i_ah - CIF

_ c h e m i c a l _ f o r m u l a _ s u m ’Mo Si2 ’
# CIF f i l e
loop_
_publ_author_name data_findsym−output
’ Y. Harada ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ M. Morinaga ’
’ D. Saso ’ _chemical_name_mineral ’ ’
’ M. T a k a t a ’ _ c h e m i c a l _ f o r m u l a _ s u m ’V4 Zn5 ’
’ M. S a k a t a ’
_journal_name_full loop_
; _publ_author_name
Intermetallics ’ K. S c h u b e r t ’
; ’ H. G. M e i s s n e r ’
_journal_volume 6 ’ A. Raman ’
_ j o u r n a l _ y e a r 1998 ’W. R o s s t e u t s c h e r ’
_ j o u r n a l _ p a g e _ f i r s t 523 _journal_name_full
_ j o u r n a l _ p a g e _ l a s t 527 ;
_publ_Section_title Naturwissenschaften
; ;
R e f i n e m e n t o f c r y s t a l s t r u c t u r e i n MoSi$_2$ _ j o u r n a l _ v o l u m e 51
; _ j o u r n a l _ y e a r 1964
_ j o u r n a l _ p a g e _ f i r s t 287
_ a f l o w _ p r o t o ’ AB2_tI6_139_a_e ’ _ j o u r n a l _ p a g e _ l a s t 287
_ a f l o w _ p a r a m s ’ a , c / a , z2 ’ _publ_Section_title
_aflow_params_values ’ 3.2064 , 2.44754241517 , 0.3353 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ C11_b ’ Ei nige S t r u k t u r d a t e n m e t a l l i s c h e r Phasen ( 9 )
_aflow_Pearson ’ tI6 ’ ;

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 " # Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 5154

_symmetry_space_group_name_H−M " I 4 /m m m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139 _ a f l o w _ p r o t o ’ A4B5_tI18_139_i_ah ’
_ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 ’
_cell_length_a 3.20640 _aflow_params_values ’ 8.91 , 0.361391694725 , 0.328 , 0.348 ’
_cell_length_b 3.20640 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_length_c 7.84780 _aflow_Pearson ’ tI18 ’
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
_cell_angle_gamma 90.00000 _symmetry_space_group_name_H−M " I 4 /m m m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
loop_
_space_group_symop_id _cell_length_a 8.91000
_space_group_symop_operation_xyz _cell_length_b 8.91000
1 x,y,z _cell_length_c 3.22000
2 x ,− y ,− z _cell_angle_alpha 90.00000
3 −x , y , − z _cell_angle_beta 90.00000
4 −x , − y , z _cell_angle_gamma 90.00000
5 −y , − x , − z
6 −y , x , z loop_
7 y ,− x , z _space_group_symop_id
8 y , x ,− z _space_group_symop_operation_xyz
9 −x , − y , − z 1 x,y,z
10 −x , y , z 2 x ,− y ,− z
11 x , − y , z 3 −x , y , − z
12 x , y , − z 4 −x , − y , z
13 y , x , z 5 −y , − x , − z
14 y , − x , − z 6 −y , x , z
15 −y , x , − z 7 y ,− x , z
16 −y , − x , z 8 y , x ,− z
17 x+1 / 2 , y+1 / 2 , z+1 / 2 9 −x , − y , − z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 10 −x , y , z
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2 11 x , − y , z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2 12 x , y , − z
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 13 y , x , z
22 −y+1 / 2 , x+1 / 2 , z+1 / 2 14 y , − x , − z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2 15 −y , x , − z

703
16 −y , − x , z 4 −x , − y , z
17 x+1 / 2 , y+1 / 2 , z+1 / 2 5 −y , − x , − z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 6 −y , x , z
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2 7 y ,− x , z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2 8 y , x ,− z
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 9 −x , − y , − z
22 −y+1 / 2 , x+1 / 2 , z+1 / 2 10 −x , y , z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2 11 x , − y , z
24 y+1 / 2 , x+1 / 2 , − z+1 / 2 12 x , y , − z
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 13 y , x , z
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 14 y , − x , − z
27 x+1 / 2 , − y+1 / 2 , z+1 / 2 15 −y , x , − z
28 x+1 / 2 , y+1 / 2 , − z+1 / 2 16 −y , − x , z
29 y+1 / 2 , x+1 / 2 , z+1 / 2 17 x+1 / 2 , y+1 / 2 , z+1 / 2
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2 19 −x+1 / 2 , y+1 / 2 , − z+1 / 2
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2 20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
loop_ 22 −y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_label 23 y+1 / 2 , − x+1 / 2 , z+1 / 2
_atom_site_type_symbol 24 y+1 / 2 , x+1 / 2 , − z+1 / 2
_atom_site_symmetry_multiplicity 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_Wyckoff_label 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_fract_x 27 x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_fract_y 28 x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_fract_z 29 y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_occupancy 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
Zn1 Zn 2 a 0.00000 0.00000 0.00000 1.00000 31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
Zn2 Zn 8 h 0.32800 0.32800 0.00000 1.00000 32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
V1 V 8 i 0.34800 0.00000 0.00000 1.00000
loop_
V4 Zn5 : A4B5_tI18_139_i_ah - POSCAR _atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
A 4 B 5 _ t I 1 8 _ 1 3 9 _ i _ a h & a , c / a , x2 , x3 −−p a r a m s=8 . 9 1 , 0 . 3 6 1 3 9 1 6 9 4 7 2 5 , 0 . 3 2 8 ,
_atom_site_Wyckoff_label
,→ 0 . 3 4 8 & I 4 /mmm D_{ 4h }^{ 17 } # 139 ( a h i ) & t I 1 8 & & V4Zn5 & &
_atom_site_fract_x
,→ K. S c h u b e r t , H. G. M e i s s n e r , A. Raman and W. R o s s t e u t s c h e r ,
_atom_site_fract_y
,→ N a t u r w i s s e n s c h a f t e n 51 , 287 ( 1964 )
_atom_site_fract_z
1.0000000000000000
_atom_site_occupancy
−4 . 4 5 5 0 0 0 0 0 0 0 0 0 0 0 4.45500000000000 1.61000000000000
Ba1 Ba 2 a 0.00000 0.00000 0.00000 1.00000
4 . 4 5 5 0 0 0 0 0 0 0 0 0 0 0 −4 . 4 5 5 0 0 0 0 0 0 0 0 0 0 0 1.61000000000000
Al1 Al 4 d 0.00000 0.50000 0.25000 1.00000
4.45500000000000 4 . 4 5 5 0 0 0 0 0 0 0 0 0 0 0 −1 . 6 1 0 0 0 0 0 0 0 0 0 0 0 0
Al2 Al 4 e 0.00000 0.00000 0.38000 1.00000
V Zn
4 5
Direct Al4 Ba (D13 ): A4B_tI10_139_de_a - POSCAR
0.00000000000000 0.34800000000000 0.34800000000000 V ( 8i )
0.00000000000000 0.65200000000000 0.65200000000000 V ( 8i ) A 4B _ tI 1 0_ 1 39 _ de _ a & a , c / a , z3 −−p a r a m s=4 . 5 3 , 2 . 4 5 0 3 3 1 1 2 5 8 3 , 0 . 3 8 & I 4 /mmm
0.34800000000000 0.00000000000000 0.34800000000000 V ( 8i ) ,→ D_{ 4h }^{ 17 } # 139 ( a d e ) & t I 1 0 & D1_3 & Al4Ba & & K . R .
0.65200000000000 0.00000000000000 0.65200000000000 V ( 8i ) ,→ A n d r e s s and E . A l b e r t o , Z . M e t a l l k d . 27 ( 26 ) , 126−128 ( 1935 )
0.00000000000000 0.00000000000000 0.00000000000000 Zn ( 2a ) 1.0000000000000000
0.32800000000000 0.32800000000000 0.65600000000000 Zn ( 8h ) −2 . 2 6 5 0 0 0 0 0 0 0 0 0 0 0 2.26500000000000 5.55000000000000
0.32800000000000 0.67200000000000 0.00000000000000 Zn ( 8h ) 2 . 2 6 5 0 0 0 0 0 0 0 0 0 0 0 −2 . 2 6 5 0 0 0 0 0 0 0 0 0 0 0 5.55000000000000
0.67200000000000 0.32800000000000 0.00000000000000 Zn ( 8h ) 2.26500000000000 2 . 2 6 5 0 0 0 0 0 0 0 0 0 0 0 −5 . 5 5 0 0 0 0 0 0 0 0 0 0 0 0
0.67200000000000 0.67200000000000 0.34400000000000 Zn ( 8h ) Al Ba
4 1
Al4 Ba (D13 ): A4B_tI10_139_de_a - CIF Direct
0.25000000000000 0.75000000000000 0.50000000000000 Al ( 4d )
0.75000000000000 0.25000000000000 0.50000000000000 Al ( 4d )
# CIF f i l e
0.38000000000000 0.38000000000000 0.00000000000000 Al ( 4e )
0.62000000000000 0.62000000000000 0.00000000000000 Al ( 4e )
data_findsym−output
0.00000000000000 0.00000000000000 0.00000000000000 Ba ( 2a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

_chemical_name_mineral ’ ’ Pt8 Ti: A8B_tI18_139_hi_a - CIF

_ c h e m i c a l _ f o r m u l a _ s u m ’ Al4 Ba ’
# CIF f i l e
loop_
_publ_author_name data_findsym−output
’ K. R. A n d r e s s ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ E. A l b e r t i ’
_journal_name_full _chemical_name_mineral ’ ’
; _ c h e m i c a l _ f o r m u l a _ s u m ’ P t 8 Ti ’
Z e i t s c h r i f t f \ " { u} r Metallkunde
; loop_
_ j o u r n a l _ v o l u m e 27 _publ_author_name
_ j o u r n a l _ y e a r 1935 ’ P. Pietrokowsky ’
_ j o u r n a l _ p a g e _ f i r s t 126 _journal_name_full
_ j o u r n a l _ p a g e _ l a s t 128 ;
_publ_Section_title Nature
; ;
R\ " { o} n t g e n o g r a p h i s c h e Untersuchung der L e g i e r u n g s r e i h e _ j o u r n a l _ v o l u m e 206
,→ Aluminium−Barium _ j o u r n a l _ y e a r 1965
; _ j o u r n a l _ p a g e _ f i r s t 291
_ j o u r n a l _ p a g e _ l a s t 291
_ a f l o w _ p r o t o ’ A4B_tI10_139_de_a ’ _publ_Section_title
_ a f l o w _ p a r a m s ’ a , c / a , z3 ’ ;
_aflow_params_values ’ 4.53 , 2.45033112583 , 0.38 ’ Novel O r d e r e d Phase , P t $ _ 8 $ T i
_ a f l o w _ S t r u k t u r b e r i c h t ’ D1_3 ’ ;
_aflow_Pearson ’ tI10 ’
# Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 5011
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
_symmetry_space_group_name_H−M " I 4 /m m m" _ a f l o w _ p r o t o ’ A8B_tI18_139_hi_a ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139 _ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 ’
_aflow_params_values ’ 8.312 , 0.468840230991 , 0.333 , 0.327 ’
_cell_length_a 4.53000 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_length_b 4.53000 _aflow_Pearson ’ tI18 ’
_cell_length_c 11.10000
_cell_angle_alpha 90.00000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
_cell_angle_beta 90.00000 _symmetry_space_group_name_H−M " I 4 /m m m"
_cell_angle_gamma 90.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139

loop_ _cell_length_a 8.31200

_space_group_symop_id _cell_length_b 8.31200
_space_group_symop_operation_xyz _cell_length_c 3.89700
1 x,y,z _cell_angle_alpha 90.00000
2 x ,− y ,− z _cell_angle_beta 90.00000
3 −x , y , − z _cell_angle_gamma 90.00000

704
 _aflow_Pearson ’ tI6 ’
loop_
_space_group_symop_id _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 "
_space_group_symop_operation_xyz _symmetry_space_group_name_H−M " I 4 /m m m"
1 x,y,z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
2 x ,− y ,− z
3 −x , y , − z _cell_length_a 4.10000
4 −x , − y , z _cell_length_b 4.10000
5 −y , − x , − z _cell_length_c 5.03000
6 −y , x , z _cell_angle_alpha 90.00000
7 y ,− x , z _cell_angle_beta 90.00000
8 y , x ,− z _cell_angle_gamma 90.00000
9 −x , − y , − z
10 −x , y , z loop_
11 x , − y , z _space_group_symop_id
12 x , y , − z _space_group_symop_operation_xyz
13 y , x , z 1 x,y,z
14 y , − x , − z 2 x ,− y ,− z
15 −y , x , − z 3 −x , y , − z
16 −y , − x , z 4 −x , − y , z
17 x+1 / 2 , y+1 / 2 , z+1 / 2 5 −y , − x , − z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 6 −y , x , z
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2 7 y ,− x , z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2 8 y , x ,− z
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 9 −x , − y , − z
22 −y+1 / 2 , x+1 / 2 , z+1 / 2 10 −x , y , z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2 11 x , − y , z
24 y+1 / 2 , x+1 / 2 , − z+1 / 2 12 x , y , − z
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 13 y , x , z
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 14 y , − x , − z
27 x+1 / 2 , − y+1 / 2 , z+1 / 2 15 −y , x , − z
28 x+1 / 2 , y+1 / 2 , − z+1 / 2 16 −y , − x , z
29 y+1 / 2 , x+1 / 2 , z+1 / 2 17 x+1 / 2 , y+1 / 2 , z+1 / 2
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2 19 −x+1 / 2 , y+1 / 2 , − z+1 / 2
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2 20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
loop_ 22 −y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_label 23 y+1 / 2 , − x+1 / 2 , z+1 / 2
_atom_site_type_symbol 24 y+1 / 2 , x+1 / 2 , − z+1 / 2
_atom_site_symmetry_multiplicity 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_Wyckoff_label 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_fract_x 27 x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_fract_y 28 x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_fract_z 29 y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_occupancy 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
Ti1 Ti 2 a 0.00000 0.00000 0.00000 1.00000 31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
Pt1 Pt 8 h 0.33300 0.33300 0.00000 1.00000 32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
Pt2 Pt 8 i 0.32700 0.00000 0.00000 1.00000
loop_
Pt8 Ti: A8B_tI18_139_hi_a - POSCAR _atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
A 8 B _ t I 1 8 _ 1 3 9 _ h i _ a & a , c / a , x2 , x3 −−p a r a m s=8 . 3 1 2 , 0 . 4 6 8 8 4 0 2 3 0 9 9 1 , 0 . 3 3 3 ,
_atom_site_Wyckoff_label
,→ 0 . 3 2 7 & I 4 /mmm D_{ 4h }^{ 17 } # 139 ( a h i ) & t I 1 8 & & P t 8 T i & &
_atom_site_fract_x
,→ P . P i e t r o k o w s k y , N a t u r e 206 , 291 ( 1965 )
_atom_site_fract_y
1.0000000000000000
_atom_site_fract_z
−4 . 1 5 6 0 0 0 0 0 0 0 0 0 0 0 4.15600000000000 1.94850000000000
_atom_site_occupancy
4 . 1 5 6 0 0 0 0 0 0 0 0 0 0 0 −4 . 1 5 6 0 0 0 0 0 0 0 0 0 0 0 1.94850000000000
Th1 Th 2 a 0.00000 0.00000 0.00000 1.00000
4.15600000000000 4 . 1 5 6 0 0 0 0 0 0 0 0 0 0 0 −1 . 9 4 8 5 0 0 0 0 0 0 0 0 0 0
H1 H 4 d 0.00000 0.50000 0.25000 1.00000
Pt Zn
8 1
Direct ThH2 (L’2): A2B_tI6_139_d_a - POSCAR
0.33300000000000 0.33300000000000 0.66600000000000 Pt ( 8h )
0.33300000000000 0.66700000000000 0.00000000000000 Pt ( 8h ) A2B_tI6_139_d_a & a , c / a −−p a r a m s=4 . 1 , 1 . 2 2 6 8 2 9 2 6 8 2 9 & I 4 /mmm D_{ 4h }^{
0.66700000000000 0.33300000000000 0.00000000000000 Pt ( 8h ) ,→ 17 } # 139 ( ad ) & t I 6 & L ’ 2 & ThH2 & & R. E . Rundle , C. G. S h u l l
0.66700000000000 0.66700000000000 0.33400000000000 Pt ( 8h ) ,→ and E . O. Wollan , A c t a C r y s t . 5 , 22−26 ( 1952 )
0.00000000000000 0.32700000000000 0.32700000000000 Pt ( 8i ) 1.0000000000000000
0.00000000000000 0.67300000000000 0.67300000000000 Pt ( 8i ) −2 . 0 5 0 0 0 0 0 0 0 0 0 0 0 0 2.05000000000000 2.51500000000000
0.32700000000000 0.00000000000000 0.32700000000000 Pt ( 8i ) 2 . 0 5 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 0 5 0 0 0 0 0 0 0 0 0 0 0 0 2.51500000000000
0.67300000000000 0.00000000000000 0.67300000000000 Pt ( 8i ) 2.05000000000000 2 . 0 5 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 5 1 5 0 0 0 0 0 0 0 0 0 0 0
0.00000000000000 0.00000000000000 0.00000000000000 Ti ( 2a ) H Th
2 1
ThH2 (L’2): A2B_tI6_139_d_a - CIF Direct
0.25000000000000 0.75000000000000 0.50000000000000 H ( 4d )
0.75000000000000 0.25000000000000 0.50000000000000 H ( 4d )
# CIF f i l e
0.00000000000000 0.00000000000000 0.00000000000000 Th ( 2a )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM α-Pa (Aa ): A_tI2_139_a - CIF

_chemical_name_mineral ’ ’ # CIF f i l e
_ c h e m i c a l _ f o r m u l a _ s u m ’ Th H2 ’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ R. E . Rundle ’ _chemical_name_mineral ’ Protactinium ’
’ C. G. S h u l l ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Pa ’
’ E . O. Wollan ’
_journal_name_full loop_
; _publ_author_name
Acta C r y s t a l l o g r a p h i c a ’W. H. Z a c h a r i a s e n ’
; _journal_name_full
_journal_volume 5 ;
_ j o u r n a l _ y e a r 1952 Acta C r y s t a l l o g r a p h i c a
_ j o u r n a l _ p a g e _ f i r s t 22 ;
_ j o u r n a l _ p a g e _ l a s t 26 _ j o u r n a l _ v o l u m e 12
_publ_Section_title _ j o u r n a l _ y e a r 1959
; _ j o u r n a l _ p a g e _ f i r s t 698
The c r y s t a l s t r u c t u r e o f t h o r i u m and z i r c o n i u m d i h y d r i d e s by X−ray and _ j o u r n a l _ p a g e _ l a s t 700
,→ n e u t r o n d i f f r a c t i o n _publ_Section_title
; ;
On t h e c r y s t a l s t r u c t u r e o f p r o t a c t i n i u m m e t a l
_ a f l o w _ p r o t o ’ A2B_tI6_139_d_a ’ ;
_aflow_params ’a , c / a ’
_aflow_params_values ’ 4.1 , 1.22682926829 ’ # Found i n Donohue , p p . 125−127
_ a f l o w _ S t r u k t u r b e r i c h t ’L \ ’ 2 ’

705
_ a f l o w _ p r o t o ’ A_tI2_139_a ’ _ a f l o w _ p a r a m s ’ a , c / a , x2 ’
_aflow_params ’a , c / a ’ _aflow_params_values ’ 6.04 , 0.804635761589 , 0.158 ’
_aflow_params_values ’ 3.932 , 0.823499491353 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ C16 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ A_a ’ _aflow_Pearson ’ tI12 ’
_aflow_Pearson ’ tI2 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2c "
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 " _symmetry_space_group_name_H−M " I 4 /m c m"
_symmetry_space_group_name_H−M " I 4 /m m m" _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 140
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 139
_cell_length_a 6.04000
_cell_length_a 3.93200 _cell_length_b 6.04000
_cell_length_b 3.93200 _cell_length_c 4.86000
_cell_length_c 3.23800 _cell_angle_alpha 90.00000
_cell_angle_alpha 90.00000 _cell_angle_beta 90.00000
_cell_angle_beta 90.00000 _cell_angle_gamma 90.00000
_cell_angle_gamma 90.00000
loop_
loop_ _space_group_symop_id
_space_group_symop_id _space_group_symop_operation_xyz
_space_group_symop_operation_xyz 1 x,y,z
1 x,y,z 2 x , − y , − z+1 / 2
2 x ,− y ,− z 3 −x , y , − z+1 / 2
3 −x , y , − z 4 −x , − y , z
4 −x , − y , z 5 −y , − x , − z+1 / 2
5 −y , − x , − z 6 −y , x , z
6 −y , x , z 7 y ,− x , z
7 y ,− x , z 8 y , x , − z+1 / 2
8 y , x ,− z 9 −x , − y , − z
9 −x , − y , − z 10 −x , y , z+1 / 2
10 −x , y , z 11 x , − y , z+1 / 2
11 x , − y , z 12 x , y , − z
12 x , y , − z 13 y , x , z+1 / 2
13 y , x , z 14 y , − x , − z
14 y , − x , − z 15 −y , x , − z
15 −y , x , − z 16 −y , − x , z+1 / 2
16 −y , − x , z 17 x+1 / 2 , y+1 / 2 , z+1 / 2
17 x+1 / 2 , y+1 / 2 , z+1 / 2 18 x+1 / 2 , − y+1 / 2 , − z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 19 −x+1 / 2 , y+1 / 2 , − z
19 −x+1 / 2 , y+1 / 2 , − z+1 / 2 20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2 21 −y+1 / 2 , − x+1 / 2 , − z
21 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 22 −y+1 / 2 , x+1 / 2 , z+1 / 2
22 −y+1 / 2 , x+1 / 2 , z+1 / 2 23 y+1 / 2 , − x+1 / 2 , z+1 / 2
23 y+1 / 2 , − x+1 / 2 , z+1 / 2 24 y+1 / 2 , x+1 / 2 , − z
24 y+1 / 2 , x+1 / 2 , − z+1 / 2 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 26 −x+1 / 2 , y+1 / 2 , z
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 27 x+1 / 2 , − y+1 / 2 , z
27 x+1 / 2 , − y+1 / 2 , z+1 / 2 28 x+1 / 2 , y+1 / 2 , − z+1 / 2
28 x+1 / 2 , y+1 / 2 , − z+1 / 2 29 y+1 / 2 , x+1 / 2 , z
29 y+1 / 2 , x+1 / 2 , z+1 / 2 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2 31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2 32 −y+1 / 2 , − x+1 / 2 , z
32 −y+1 / 2 , − x+1 / 2 , z+1 / 2
loop_
loop_ _atom_site_label
_atom_site_label _atom_site_type_symbol
_atom_site_type_symbol _atom_site_symmetry_multiplicity
_atom_site_symmetry_multiplicity _atom_site_Wyckoff_label
_atom_site_Wyckoff_label _atom_site_fract_x
_atom_site_fract_x _atom_site_fract_y
_atom_site_fract_y _atom_site_fract_z
_atom_site_fract_z _atom_site_occupancy
_atom_site_occupancy Cu1 Cu 4 a 0.00000 0.00000 0.25000 1.00000
Pa1 Pa 2 a 0.00000 0.00000 0.00000 1.00000 Al1 Al 8 h 0.15800 0.65800 0.00000 1.00000

α-Pa (Aa ): A_tI2_139_a - POSCAR Khatyrkite (Al2 Cu, C16): A2B_tI12_140_h_a - POSCAR

A _ t I 2 _ 1 3 9 _ a & a , c / a −−p a r a m s=3 . 9 3 2 , 0 . 8 2 3 4 9 9 4 9 1 3 5 3 & I 4 /mmm D_{ 4h }^{ A2B_tI12_140_h_a & a , c / a , x2 −−p a r a m s=6 . 0 4 , 0 . 8 0 4 6 3 5 7 6 1 5 8 9 , 0 . 1 5 8 & I 4 / mcm
,→ 17 } # 139 ( a ) & t I 2 & A_a & Pa & a l p h a & W. H. Z a c h a r i a s e n , A c t a ,→ D_{ 4h }^{ 18 } # 140 ( ah ) & t I 1 2 & C16 & Al_2Cu & K h a t y r k i t e &
,→ C r y s t . 12 , 698−700 ( 1959 ) ,→ J . A. F r i a u f , J . Am. Chem. S o c . 49 , 3107−3114 ( 1927 )
1.0000000000000000 1.0000000000000000
−1 . 9 6 6 0 0 0 0 0 0 0 0 0 1 . 9 6 6 0 0 0 0 0 0 0 0 0 1 . 6 1 9 0 0 0 0 0 0 0 0 0 −3 . 0 2 0 0 0 0 0 0 0 0 0 0 0 0 3.02000000000000 2.42999999999878
1 . 9 6 6 0 0 0 0 0 0 0 0 0 −1 . 9 6 6 0 0 0 0 0 0 0 0 0 1 . 6 1 9 0 0 0 0 0 0 0 0 0 3 . 0 2 0 0 0 0 0 0 0 0 0 0 0 0 −3 . 0 2 0 0 0 0 0 0 0 0 0 0 0 0 2.42999999999878
1 . 9 6 6 0 0 0 0 0 0 0 0 0 1 . 9 6 6 0 0 0 0 0 0 0 0 0 −1 . 6 1 9 0 0 0 0 0 0 0 0 0 3.02000000000000 3 . 0 2 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 4 2 9 9 9 9 9 9 9 9 9 8 7 8
Pa Al Cu
1 4 2
Direct Direct
0.00000000000000 0.00000000000000 0.00000000000000 Pa ( 2a ) 0.65800000000000 0.15800000000000 0.81600000000000 Al ( 8h )
0.15800000000000 0.34200000000000 0.50000000000000 Al ( 8h )
Khatyrkite (Al2 Cu, C16): A2B_tI12_140_h_a - CIF 0.84200000000000 0.65800000000000 0.50000000000000 Al ( 8h )
0.34200000000000 0.84200000000000 0.18400000000000 Al ( 8h )
0.75000000000000 0.75000000000000 0.00000000000000 Cu ( 4a )
# CIF f i l e
0.25000000000000 0.25000000000000 0.00000000000000 Cu ( 4a )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM SiU3 (D0c ): AB3_tI16_140_b_ah - CIF

_chemical_name_mineral ’ Khatyrkite ’ # CIF f i l e

_ c h e m i c a l _ f o r m u l a _ s u m ’ Al2 Cu ’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ James B. F r i a u f ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ Uranium S i l i c i d e ’
_journal_name_full _ c h e m i c a l _ f o r m u l a _ s u m ’ S i U3 ’
;
J o u r n a l o f t h e American C h e m i c a l S o c i e t y loop_
; _publ_author_name
_ j o u r n a l _ v o l u m e 49 ’W. H. Z a c h a r i a s e n ’
_ j o u r n a l _ y e a r 1927 _journal_name_full
_ j o u r n a l _ p a g e _ f i r s t 3107 ;
_ j o u r n a l _ p a g e _ l a s t 3114 Acta C r y s t a l l o g r a p h i c a
_publ_Section_title ;
; _journal_volume 2
The C r y s t a l S t r u c t u r e s o f Two I n t e r m e t a l l i c Compounds _ j o u r n a l _ y e a r 1949
; _ j o u r n a l _ p a g e _ f i r s t 94
_ j o u r n a l _ p a g e _ l a s t 99
_ a f l o w _ p r o t o ’ A2B_tI12_140_h_a ’ _publ_Section_title

706
; ’ R . R . Yadav ’
C r y s t a l chemical s t u d i e s of the 5 f − s e r i e s of e l e m e n t s . V I I I . C r y s t a l ’ R. P . Ram’
,→ s t r u c t u r e s t u d i e s o f u r a n i u m s i l i c i d e s and o f CeSi$_2$ , ’ S Bhan ’
,→ NpSi$_2$ , and P u S i $ _ 2 $ _journal_name_full
; ;
Z e i t s c h r i f t f \ " { u} r Metallkunde
_ a f l o w _ p r o t o ’ AB3_tI16_140_b_ah ’ ;
_ a f l o w _ p a r a m s ’ a , c / a , x3 ’ _ j o u r n a l _ v o l u m e 67
_aflow_params_values ’ 6.017 , 1.44241316271 , 0.231 ’ _ j o u r n a l _ y e a r 1976
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_c ’ _ j o u r n a l _ p a g e _ f i r s t 173
_aflow_Pearson ’ tI16 ’ _ j o u r n a l _ p a g e _ l a s t 177
_publ_Section_title
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2c " ;
_symmetry_space_group_name_H−M " I 4 /m c m" On t h e T h a l l i u m − S e l e n i u m − T e l l u r i u m System
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 140 ;

_cell_length_a 6.01700 # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /

_cell_length_b 6.01700 ,→ s d _ 0 2 6 1 7 2 6
_cell_length_c 8.67900
_cell_angle_alpha 90.00000 _ a f l o w _ p r o t o ’ AB_tI16_140_ab_h ’
_cell_angle_beta 90.00000 _ a f l o w _ p a r a m s ’ a , c / a , x3 ’
_cell_angle_gamma 90.00000 _aflow_params_values ’ 8.03 , 0.87297633873 , 0.179 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ B37 ’
loop_ _aflow_Pearson ’ tI16 ’
_space_group_symop_id
_space_group_symop_operation_xyz _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2c "
1 x,y,z _symmetry_space_group_name_H−M " I 4 /m c m"
2 x , − y , − z+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 140
3 −x , y , − z+1 / 2
4 −x , − y , z _cell_length_a 8.03000
5 −y , − x , − z+1 / 2 _cell_length_b 8.03000
6 −y , x , z _cell_length_c 7.01000
7 y ,− x , z _cell_angle_alpha 90.00000
8 y , x , − z+1 / 2 _cell_angle_beta 90.00000
9 −x , − y , − z _cell_angle_gamma 90.00000
10 −x , y , z+1 / 2
11 x , − y , z+1 / 2 loop_
12 x , y , − z _space_group_symop_id
13 y , x , z+1 / 2 _space_group_symop_operation_xyz
14 y , − x , − z 1 x,y,z
15 −y , x , − z 2 x , − y , − z+1 / 2
16 −y , − x , z+1 / 2 3 −x , y , − z+1 / 2
17 x+1 / 2 , y+1 / 2 , z+1 / 2 4 −x , − y , z
18 x+1 / 2 , − y+1 / 2 , − z 5 −y , − x , − z+1 / 2
19 −x+1 / 2 , y+1 / 2 , − z 6 −y , x , z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2 7 y ,− x , z
21 −y+1 / 2 , − x+1 / 2 , − z 8 y , x , − z+1 / 2
22 −y+1 / 2 , x+1 / 2 , z+1 / 2 9 −x , − y , − z
23 y+1 / 2 , − x+1 / 2 , z+1 / 2 10 −x , y , z+1 / 2
24 y+1 / 2 , x+1 / 2 , − z 11 x , − y , z+1 / 2
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 12 x , y , − z
26 −x+1 / 2 , y+1 / 2 , z 13 y , x , z+1 / 2
27 x+1 / 2 , − y+1 / 2 , z 14 y , − x , − z
28 x+1 / 2 , y+1 / 2 , − z+1 / 2 15 −y , x , − z
29 y+1 / 2 , x+1 / 2 , z 16 −y , − x , z+1 / 2
30 y+1 / 2 , − x+1 / 2 , − z+1 / 2 17 x+1 / 2 , y+1 / 2 , z+1 / 2
31 −y+1 / 2 , x+1 / 2 , − z+1 / 2 18 x+1 / 2 , − y+1 / 2 , − z
32 −y+1 / 2 , − x+1 / 2 , z 19 −x+1 / 2 , y+1 / 2 , − z
20 −x+1 / 2 , − y+1 / 2 , z+1 / 2
loop_ 21 −y+1 / 2 , − x+1 / 2 , − z
_atom_site_label 22 −y+1 / 2 , x+1 / 2 , z+1 / 2
_atom_site_type_symbol 23 y+1 / 2 , − x+1 / 2 , z+1 / 2
_atom_site_symmetry_multiplicity 24 y+1 / 2 , x+1 / 2 , − z
_atom_site_Wyckoff_label 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_fract_x 26 −x+1 / 2 , y+1 / 2 , z
_atom_site_fract_y 27 x+1 / 2 , − y+1 / 2 , z
_atom_site_fract_z 28 x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_occupancy 29 y+1 / 2 , x+1 / 2 , z
U1 U 4 a 0.00000 0.00000 0.25000 1.00000 30 y+1 / 2 , − x+1 / 2 , − z+1 / 2
Si1 Si 4 b 0.00000 0.50000 0.25000 1.00000 31 −y+1 / 2 , x+1 / 2 , − z+1 / 2
U2 U 8 h 0.23100 0.73100 0.00000 1.00000 32 −y+1 / 2 , − x+1 / 2 , z

SiU3 (D0c ): AB3_tI16_140_b_ah - POSCAR loop_

_atom_site_label
_atom_site_type_symbol
AB3_tI16_140_b_ah & a , c / a , x3 −−p a r a m s=6 . 0 1 7 , 1 . 4 4 2 4 1 3 1 6 2 7 1 , 0 . 2 3 1 & I 4 / mcm
_atom_site_symmetry_multiplicity
,→ D_{ 4h }^{ 18 } # 140 ( abh ) & t I 1 6 & D0_c & SiU3 & & W. H.
_atom_site_Wyckoff_label
,→ Z a c h a r i a s e n , A c t a C r y s t . 2 , 94−99 ( 1949 )
_atom_site_fract_x
1.0000000000000000
_atom_site_fract_y
−3 . 0 0 8 5 0 0 0 0 0 0 0 0 0 0 3.00850000000000 4.33950000000000
_atom_site_fract_z
3 . 0 0 8 5 0 0 0 0 0 0 0 0 0 0 −3 . 0 0 8 5 0 0 0 0 0 0 0 0 0 0 4.33950000000000
_atom_site_occupancy
3.00850000000000 3 . 0 0 8 5 0 0 0 0 0 0 0 0 0 0 −4 . 3 3 9 5 0 0 0 0 0 0 0 0 0 0
Se1 Se 4 a 0.00000 0.00000 0.25000 1.00000
Si U
Se2 Se 4 b 0.00000 0.50000 0.25000 1.00000
2 6
Tl1 Tl 8 h 0.17900 0.67900 0.00000 1.00000
Direct
0.25000000000000 0.75000000000000 0.50000000000000 Si ( 4b )
0.75000000000000 0.25000000000000 0.50000000000000 Si ( 4b ) SeTl (B37): AB_tI16_140_ab_h - POSCAR
0.25000000000000 0.25000000000000 0.00000000000000 U ( 4a )
0.75000000000000 0.75000000000000 0.00000000000000 U ( 4a ) AB_tI16_140_ab_h & a , c / a , x3 −−p a r a m s=8 . 0 3 , 0 . 8 7 2 9 7 6 3 3 8 7 3 , 0 . 1 7 9 & I 4 / mcm
0.23100000000000 0.26900000000000 0.50000000000000 U ( 8h ) ,→ D_{ 4h }^{ 18 } # 140 ( abh ) & t I 1 6 & B37 & S e T l & & R . R . Yadav ,
0.26900000000000 0.76900000000000 0.03800000000000 U ( 8h ) ,→ R . P . Ram and S Bhan , Z . M e t a l l k d . 67 , 173−177 ( 1976 )
0.73100000000000 0 . 2 3 1 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 8 0 0 0 0 0 0 0 0 0 0 0 U ( 8h ) 1.0000000000000000
0.76900000000000 0.73100000000000 0.50000000000000 U ( 8h ) −4 . 0 1 5 0 0 0 0 0 0 0 0 0 0 0 4.01500000000000 3.50500000000095
4 . 0 1 5 0 0 0 0 0 0 0 0 0 0 0 −4 . 0 1 5 0 0 0 0 0 0 0 0 0 0 0 3.50500000000095
SeTl (B37): AB_tI16_140_ab_h - CIF 4.01500000000000 4 . 0 1 5 0 0 0 0 0 0 0 0 0 0 0 −3 . 5 0 5 0 0 0 0 0 0 0 0 0 9 5
Se Tl
# CIF f i l e 4 4
Direct
data_findsym−output 0.75000000000000 0.75000000000000 0.00000000000000 Se ( 4a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 0.25000000000000 0.25000000000000 0.00000000000000 Se ( 4a )
0.25000000000000 0.75000000000000 0.50000000000000 Se ( 4b )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ I 4 / mcm’ 0.75000000000000 0.25000000000000 0.50000000000000 Se ( 4b )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Se Tl ’ 0.67900000000000 0.17900000000000 0.85800000000000 Tl ( 8h )
0.17900000000000 0.32100000000000 0.50000000000000 Tl ( 8h )
loop_ 0.82100000000000 0.67900000000000 0.50000000000000 Tl ( 8h )
_publ_author_name 0.32100000000000 0.82100000000000 0.14200000000000 Tl ( 8h )

707
Zircon (ZrSiO4 ): A4BC_tI24_141_h_b_a - CIF O Si Zr
8 2 2
# CIF f i l e Direct
0.19510000000000 0.26110000000000 0.56600000000000 O ( 16h )
data_findsym−output 0.19510000000000 0.62910000000000 −0 . 0 6 6 0 0 0 0 0 0 0 0 0 0 0 O ( 16h )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 0.26110000000000 0.19510000000000 0.06600000000000 O ( 16h )
0.37090000000000 0.80490000000000 0.56600000000000 O ( 16h )
_chemical_name_mineral ’ Zircon ’ 0.62910000000000 0.19510000000000 0.43400000000000 O ( 16h )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Zr S i O4 ’ 0.73890000000000 0.80490000000000 −0 . 0 6 6 0 0 0 0 0 0 0 0 0 0 0 O ( 16h )
0.80490000000000 0.37090000000000 0.06600000000000 O ( 16h )
loop_ 0.80490000000000 0.73890000000000 0.43400000000000 O ( 16h )
_publ_author_name 0.37500000000000 0.62500000000000 0.75000000000000 Si ( 4b )
’ R o b e r t M. Hazen ’ 0.62500000000000 0.37500000000000 0.25000000000000 Si ( 4b )
’ L a r r y W. F i n g e r ’ 0.12500000000000 0.87500000000000 0.25000000000000 Zr ( 4a )
_journal_name_full 0.87500000000000 0.12500000000000 0.75000000000000 Zr ( 4a )
;
American M i n e r a l o g i s t β-Sn (A5): A_tI4_141_a - CIF
;
_ j o u r n a l _ v o l u m e 64 # CIF f i l e
_ j o u r n a l _ y e a r 1979
_ j o u r n a l _ p a g e _ f i r s t 196 data_findsym−output
_ j o u r n a l _ p a g e _ l a s t 201 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_Section_title
; _ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a Sn ’
C r y s t a l s t r u c t u r e and c o m p r e s s i b i l i t y o f z i r c o n a t h i g h p r e s s u r e _ c h e m i c a l _ f o r m u l a _ s u m ’ Sn ’
;
loop_
# Found i n AMS D a t a b a s e _publ_author_name
’ V. T . Deshpande ’
_ a f l o w _ p r o t o ’ A4BC_tI24_141_h_b_a ’ ’ D. B. S i r d e s h m u k h ’
_ a f l o w _ p a r a m s ’ a , c / a , y3 , z3 ’ _journal_name_full
_aflow_params_values ’ 6.6042 , 0.905423821205 , 0.066 , 0.1951 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ Acta C r y s t a l l o g r a p h i c a
_aflow_Pearson ’ tI24 ’ ;
_ j o u r n a l _ v o l u m e 14
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 " _ j o u r n a l _ y e a r 1961
_symmetry_space_group_name_H−M " I 41 / a m d : 2 " _ j o u r n a l _ p a g e _ f i r s t 355
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141 _ j o u r n a l _ p a g e _ l a s t 356
_publ_Section_title
_cell_length_a 6.60420 ;
_cell_length_b 6.60420 Thermal Expansion of T e t r a g o n a l Tin
_cell_length_c 5.97960 ;
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 # Found i n h t t p s : / / www.webelements.com / t i n / c r y s t a l _ s t r u c t u r e . h t m l
_cell_angle_gamma 90.00000
_ a f l o w _ p r o t o ’ A_tI4_141_a ’
loop_ _aflow_params ’a , c / a ’
_space_group_symop_id _aflow_params_values ’ 5.8318 , 0.545611989437 ’
_space_group_symop_operation_xyz _ a f l o w _ S t r u k t u r b e r i c h t ’A5 ’
1 x,y,z _aflow_Pearson ’ tI4 ’
2 x ,− y ,− z
3 −x , y+1 / 2 , − z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 "
4 −x , − y+1 / 2 , z _symmetry_space_group_name_H−M " I 41 / a m d : 2 "
5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141
6 −y+1 / 4 , x+3 / 4 , z+1 / 4
7 y+3 / 4 , − x+3 / 4 , z+1 / 4 _cell_length_a 5.83180
8 y+3 / 4 , x+1 / 4 , − z+3 / 4 _cell_length_b 5.83180
9 −x , − y , − z _cell_length_c 3.18190
10 −x , y , z _cell_angle_alpha 90.00000
11 x , − y+1 / 2 , z _cell_angle_beta 90.00000
12 x , y+1 / 2 , − z _cell_angle_gamma 90.00000
13 y+3 / 4 , x+3 / 4 , z+1 / 4
14 y+3 / 4 , − x+1 / 4 , − z+3 / 4 loop_
15 −y+1 / 4 , x+1 / 4 , − z+3 / 4 _space_group_symop_id
16 −y+1 / 4 , − x+3 / 4 , z+1 / 4 _space_group_symop_operation_xyz
17 x+1 / 2 , y+1 / 2 , z+1 / 2 1 x,y,z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 2 x ,− y ,− z
19 −x+1 / 2 , y , − z+1 / 2 3 −x , y+1 / 2 , − z
20 −x+1 / 2 , − y , z+1 / 2 4 −x , − y+1 / 2 , z
21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4 5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4
22 −y+3 / 4 , x+1 / 4 , z+3 / 4 6 −y+1 / 4 , x+3 / 4 , z+1 / 4
23 y+1 / 4 , − x+1 / 4 , z+3 / 4 7 y+3 / 4 , − x+3 / 4 , z+1 / 4
24 y+1 / 4 , x+3 / 4 , − z+1 / 4 8 y+3 / 4 , x+1 / 4 , − z+3 / 4
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 9 −x , − y , − z
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 10 −x , y , z
27 x+1 / 2 , − y , z+1 / 2 11 x , − y+1 / 2 , z
28 x+1 / 2 , y , − z+1 / 2 12 x , y+1 / 2 , − z
29 y+1 / 4 , x+1 / 4 , z+3 / 4 13 y+3 / 4 , x+3 / 4 , z+1 / 4
30 y+1 / 4 , − x+3 / 4 , − z+1 / 4 14 y+3 / 4 , − x+1 / 4 , − z+3 / 4
31 −y+3 / 4 , x+3 / 4 , − z+1 / 4 15 −y+1 / 4 , x+1 / 4 , − z+3 / 4
32 −y+3 / 4 , − x+1 / 4 , z+3 / 4 16 −y+1 / 4 , − x+3 / 4 , z+1 / 4
17 x+1 / 2 , y+1 / 2 , z+1 / 2
loop_ 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_label 19 −x+1 / 2 , y , − z+1 / 2
_atom_site_type_symbol 20 −x+1 / 2 , − y , z+1 / 2
_atom_site_symmetry_multiplicity 21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4
_atom_site_Wyckoff_label 22 −y+3 / 4 , x+1 / 4 , z+3 / 4
_atom_site_fract_x 23 y+1 / 4 , − x+1 / 4 , z+3 / 4
_atom_site_fract_y 24 y+1 / 4 , x+3 / 4 , − z+1 / 4
_atom_site_fract_z 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_occupancy 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
Zr1 Zr 4 a 0.00000 0.75000 0.12500 1.00000 27 x+1 / 2 , − y , z+1 / 2
Si1 Si 4 b 0.00000 0.25000 0.37500 1.00000 28 x+1 / 2 , y , − z+1 / 2
O1 O 16 h 0 . 0 0 0 0 0 0 . 0 6 6 0 0 0 . 1 9 5 1 0 1 . 0 0 0 0 0 29 y+1 / 4 , x+1 / 4 , z+3 / 4
30 y+1 / 4 , − x+3 / 4 , − z+1 / 4
Zircon (ZrSiO4 ): A4BC_tI24_141_h_b_a - POSCAR 31 −y+3 / 4 , x+3 / 4 , − z+1 / 4
32 −y+3 / 4 , − x+1 / 4 , z+3 / 4
A4BC_tI24_141_h_b_a & a , c / a , y3 , z3 −−p a r a m s=6 . 6 0 4 2 , 0 . 9 0 5 4 2 3 8 2 1 2 0 5 , 0 . 0 6 6 ,
,→ 0 . 1 9 5 1 & I 4 _ 1 / amd D_{ 4h }^{ 19 } # 141 ( abh ) & t I 2 4 & & ZrSiO4 & loop_
,→ Z i r c o n & R. M. Hazen and L . W. F i n g e r , Am. M i n e r a l . 64 , 196−201 _atom_site_label
,→ ( 1979 ) _atom_site_type_symbol
1.0000000000000000 _atom_site_symmetry_multiplicity
−3 . 3 0 2 1 0 0 0 0 0 0 0 0 0 0 3.30210000000000 2.98980000000000 _atom_site_Wyckoff_label
3 . 3 0 2 1 0 0 0 0 0 0 0 0 0 0 −3 . 3 0 2 1 0 0 0 0 0 0 0 0 0 0 2.98980000000000 _atom_site_fract_x
3.30210000000000 3 . 3 0 2 1 0 0 0 0 0 0 0 0 0 0 −2 . 9 8 9 8 0 0 0 0 0 0 0 0 0 0 _atom_site_fract_y

708
_atom_site_fract_z _atom_site_Wyckoff_label
_atom_site_occupancy _atom_site_fract_x
Sn1 Sn 4 a 0.00000 0.75000 0.12500 1.00000 _atom_site_fract_y
_atom_site_fract_z
β-Sn (A5): A_tI4_141_a - POSCAR _atom_site_occupancy
Mn1 Mn 4 a 0.00000 0.75000 0.12500 1.00000
Mn2 Mn 8 d 0.00000 0.00000 0.50000 1.00000
A _ t I 4 _ 1 4 1 _ a & a , c / a −−p a r a m s=5 . 8 3 1 8 , 0 . 5 4 5 6 1 1 9 8 9 4 3 7 & I 4 _ 1 / amd D_{ 4h }^{
O1 O 16 h 0 . 0 0 0 0 0 0 . 0 2 7 8 0 0 . 2 5 8 9 0 1 . 0 0 0 0 0
,→ 19 } # 141 ( a ) & t I 4 & A5 & Sn & b e t a & V. T . Deshpande and D. B.
,→ S i r d e s h m u k h , A c t a C r y s t . 14 , 355−356 ( 1961 )
1.0000000000000000 Hausmannite (Mn3 O4 ): A3B4_tI28_141_ad_h - POSCAR
−2 . 9 1 5 9 0 0 0 0 0 0 0 0 0 0 2.91590000000000 1.59095000000000
2 . 9 1 5 9 0 0 0 0 0 0 0 0 0 0 −2 . 9 1 5 9 0 0 0 0 0 0 0 0 0 0 1.59095000000000 A3B4_tI28_141_ad_h & a , c / a , y3 , z3 −−p a r a m s=5 . 7 6 5 , 1 . 6 3 7 8 1 4 3 9 7 2 2 , 0 . 0 2 7 8 ,
2.91590000000000 2 . 9 1 5 9 0 0 0 0 0 0 0 0 0 0 −1 . 5 9 0 9 5 0 0 0 0 0 0 0 0 0 ,→ 0 . 2 5 8 9 & I 4 _ 1 / amd D_{ 4h }^{ 19 } # 141 ( adh ) & t I 2 8 & &
Sn ,→ Mn3O4 & H a u s m a n n i t e & D. J o r o s c h , M i n e r a l . P e t r o l . 37 , 15−23 (
2 ,→ 1987 )
Direct 1.0000000000000000
0.12500000000000 0.87500000000000 0.25000000000000 Sn ( 4a ) −2 . 8 8 2 5 0 0 0 0 0 0 0 0 0 0 2.88250000000000 4.72100000000000
0.87500000000000 0.12500000000000 0.75000000000000 Sn ( 4a ) 2 . 8 8 2 5 0 0 0 0 0 0 0 0 0 0 −2 . 8 8 2 5 0 0 0 0 0 0 0 0 0 0 4.72100000000000
2.88250000000000 2 . 8 8 2 5 0 0 0 0 0 0 0 0 0 0 −4 . 7 2 1 0 0 0 0 0 0 0 0 0 0 0
Hausmannite (Mn3 O4 ): A3B4_tI28_141_ad_h - CIF Mn1 Mn2 O
2 4 8
Direct
# CIF f i l e
0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 0.25000000000000 Mn ( 4a )
−0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 Mn ( 4a )
data_findsym−output
0.00000000000000 0.50000000000000 0.50000000000000 Mn ( 8d )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.50000000000000 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Mn ( 8d )
0.50000000000000 0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Mn ( 8d )
_chemical_name_mineral ’ Hausmannite ’
0.50000000000000 0.50000000000000 0.50000000000000 Mn ( 8d )
_ c h e m i c a l _ f o r m u l a _ s u m ’Mn3 O4 ’
0 . 2 5 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 7 8 0 0 0 0 0 0 0 0 0 0 O ( 16h )
−0 . 2 5 8 9 0 0 0 0 0 0 0 0 0 0 0.26890000000000 0.02780000000000 O ( 16h )
loop_
0.25890000000000 0 . 2 8 6 7 0 0 0 0 0 0 0 0 0 0 −0 . 4 7 2 2 0 0 0 0 0 0 0 0 0 0 O ( 16h )
_publ_author_name
−0 . 2 5 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 2 8 6 7 0 0 0 0 0 0 0 0 0 0 0.47220000000000 O ( 16h )
’ D. J a r o s c h ’
0 . 2 6 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 4 7 2 2 0 0 0 0 0 0 0 0 0 0 O ( 16h )
_journal_name_full
−0 . 2 6 8 9 0 0 0 0 0 0 0 0 0 0 0.25890000000000 0.47220000000000 O ( 16h )
;
0.28670000000000 0.25890000000000 0.02780000000000 O ( 16h )
M i n e r a l o g y and P e t r o l o g y
−0 . 2 8 6 7 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 7 8 0 0 0 0 0 0 0 0 0 0 O ( 16h )
;
_ j o u r n a l _ v o l u m e 37
_ j o u r n a l _ y e a r 1987 Anatase (TiO2 , C5): A2B_tI12_141_e_a - CIF
_ j o u r n a l _ p a g e _ f i r s t 15
_ j o u r n a l _ p a g e _ l a s t 23 # CIF f i l e
_publ_Section_title
; data_findsym−output
C r y s t a l s t r u c t u r e r e f i n e m e n t and r e f l e c t a n c e m e a s u r e m e n t s o f _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
,→ h a u s m a n n i t e , Mn$_3$O$_4$
; _chemical_name_mineral ’ Anatase ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ T i O2 ’
# Found i n P e a r s o n IV , p p . 4347
loop_
_ a f l o w _ p r o t o ’ A3B4_tI28_141_ad_h ’ _publ_author_name
_ a f l o w _ p a r a m s ’ a , c / a , y3 , z3 ’ ’ C. J . Howard ’
_aflow_params_values ’ 5.765 , 1.63781439722 , 0.0278 , 0.2589 ’ ’ T . M. S a b i n e ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ ’ F i o n a Dickson ’
_aflow_Pearson ’ tI28 ’ _journal_name_full
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 " Acta C r y s t a l l o g r a p h i c a B
_symmetry_space_group_name_H−M " I 41 / a m d : 2 " ;
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141 _ j o u r n a l _ v o l u m e 47
_ j o u r n a l _ y e a r 1991
_cell_length_a 5.76500 _ j o u r n a l _ p a g e _ f i r s t 462
_cell_length_b 5.76500 _ j o u r n a l _ p a g e _ l a s t 468
_cell_length_c 9.44200 _publ_Section_title
_cell_angle_alpha 90.00000 ;
_cell_angle_beta 90.00000 S t r u c t u r a l and t h e r m a l p a r a m e t e r s f o r r u t i l e and a n a t a s e
_cell_angle_gamma 90.00000 ;

loop_ _ a f l o w _ p r o t o ’ A2B_tI12_141_e_a ’
_space_group_symop_id _ a f l o w _ p a r a m s ’ a , c / a , z2 ’
_space_group_symop_operation_xyz _aflow_params_values ’ 3.785 , 2.51360634082 , 0.20806 ’
1 x,y,z _ a f l o w _ S t r u k t u r b e r i c h t ’C5 ’
2 x ,− y ,− z _aflow_Pearson ’ tI12 ’
3 −x , y+1 / 2 , − z
4 −x , − y+1 / 2 , z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 "
5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4 _symmetry_space_group_name_H−M " I 41 / a m d : 2 "
6 −y+1 / 4 , x+3 / 4 , z+1 / 4 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141
7 y+3 / 4 , − x+3 / 4 , z+1 / 4
8 y+3 / 4 , x+1 / 4 , − z+3 / 4 _cell_length_a 3.78500
9 −x , − y , − z _cell_length_b 3.78500
10 −x , y , z _cell_length_c 9.51400
11 x , − y+1 / 2 , z _cell_angle_alpha 90.00000
12 x , y+1 / 2 , − z _cell_angle_beta 90.00000
13 y+3 / 4 , x+3 / 4 , z+1 / 4 _cell_angle_gamma 90.00000
14 y+3 / 4 , − x+1 / 4 , − z+3 / 4
15 −y+1 / 4 , x+1 / 4 , − z+3 / 4 loop_
16 −y+1 / 4 , − x+3 / 4 , z+1 / 4 _space_group_symop_id
17 x+1 / 2 , y+1 / 2 , z+1 / 2 _space_group_symop_operation_xyz
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 1 x,y,z
19 −x+1 / 2 , y , − z+1 / 2 2 x ,− y ,− z
20 −x+1 / 2 , − y , z+1 / 2 3 −x , y+1 / 2 , − z
21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4 4 −x , − y+1 / 2 , z
22 −y+3 / 4 , x+1 / 4 , z+3 / 4 5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4
23 y+1 / 4 , − x+1 / 4 , z+3 / 4 6 −y+1 / 4 , x+3 / 4 , z+1 / 4
24 y+1 / 4 , x+3 / 4 , − z+1 / 4 7 y+3 / 4 , − x+3 / 4 , z+1 / 4
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 8 y+3 / 4 , x+1 / 4 , − z+3 / 4
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 9 −x , − y , − z
27 x+1 / 2 , − y , z+1 / 2 10 −x , y , z
28 x+1 / 2 , y , − z+1 / 2 11 x , − y+1 / 2 , z
29 y+1 / 4 , x+1 / 4 , z+3 / 4 12 x , y+1 / 2 , − z
30 y+1 / 4 , − x+3 / 4 , − z+1 / 4 13 y+3 / 4 , x+3 / 4 , z+1 / 4
31 −y+3 / 4 , x+3 / 4 , − z+1 / 4 14 y+3 / 4 , − x+1 / 4 , − z+3 / 4
32 −y+3 / 4 , − x+1 / 4 , z+3 / 4 15 −y+1 / 4 , x+1 / 4 , − z+3 / 4
16 −y+1 / 4 , − x+3 / 4 , z+1 / 4
loop_ 17 x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_label 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_type_symbol 19 −x+1 / 2 , y , − z+1 / 2
_atom_site_symmetry_multiplicity 20 −x+1 / 2 , − y , z+1 / 2

709
21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4 16 −y+1 / 4 , − x+3 / 4 , z+1 / 4
22 −y+3 / 4 , x+1 / 4 , z+3 / 4 17 x+1 / 2 , y+1 / 2 , z+1 / 2
23 y+1 / 4 , − x+1 / 4 , z+3 / 4 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
24 y+1 / 4 , x+3 / 4 , − z+1 / 4 19 −x+1 / 2 , y , − z+1 / 2
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 20 −x+1 / 2 , − y , z+1 / 2
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4
27 x+1 / 2 , − y , z+1 / 2 22 −y+3 / 4 , x+1 / 4 , z+3 / 4
28 x+1 / 2 , y , − z+1 / 2 23 y+1 / 4 , − x+1 / 4 , z+3 / 4
29 y+1 / 4 , x+1 / 4 , z+3 / 4 24 y+1 / 4 , x+3 / 4 , − z+1 / 4
30 y+1 / 4 , − x+3 / 4 , − z+1 / 4 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
31 −y+3 / 4 , x+3 / 4 , − z+1 / 4 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
32 −y+3 / 4 , − x+1 / 4 , z+3 / 4 27 x+1 / 2 , − y , z+1 / 2
28 x+1 / 2 , y , − z+1 / 2
loop_ 29 y+1 / 4 , x+1 / 4 , z+3 / 4
_atom_site_label 30 y+1 / 4 , − x+3 / 4 , − z+1 / 4
_atom_site_type_symbol 31 −y+3 / 4 , x+3 / 4 , − z+1 / 4
_atom_site_symmetry_multiplicity 32 −y+3 / 4 , − x+1 / 4 , z+3 / 4
_atom_site_Wyckoff_label
_atom_site_fract_x loop_
_atom_site_fract_y _atom_site_label
_atom_site_fract_z _atom_site_type_symbol
_atom_site_occupancy _atom_site_symmetry_multiplicity
Ti1 Ti 4 a 0.00000 0.75000 0.12500 1.00000 _atom_site_Wyckoff_label
O1 O 8 e 0.00000 0.25000 0.20806 1.00000 _atom_site_fract_x
_atom_site_fract_y
Anatase (TiO2 , C5): A2B_tI12_141_e_a - POSCAR _atom_site_fract_z
_atom_site_occupancy
B1 B 8 e 0.00000 0.25000 0.22700 1.00000
A 2 B _ t I 1 2 _ 1 4 1 _e _ a & a , c / a , z2 −−p a r a m s=3 . 7 8 5 , 2 . 5 1 3 6 0 6 3 4 0 8 2 , 0 . 2 0 8 0 6 & I 4 _ 1 /
Mo1 Mo 8 e 0.00000 0.25000 0.07100 1.00000
,→ amd D_{ 4h }^{ 19 } # 141 ( a e ) & t I 1 2 & C5 & TiO2 & A n a t a s e &
,→ Howard e t a l . , A c t a C r y s t . B 47 , 462−468 ( 1991 )
1.0000000000000000 MoB (Bg ): AB_tI16_141_e_e - POSCAR
−1 . 8 9 2 5 0 0 0 0 0 0 0 0 0 0 1.89250000000000 4.75700000000000
1 . 8 9 2 5 0 0 0 0 0 0 0 0 0 0 −1 . 8 9 2 5 0 0 0 0 0 0 0 0 0 0 4.75700000000000 A B _t I 1 6_ 1 4 1_ e _ e & a , c / a , z1 , z2 −−p a r a m s=3 . 1 0 8 , 5 . 4 5 0 4 5 0 4 5 0 4 5 , 0 . 2 2 7 , 0.071 &
1.89250000000000 1 . 8 9 2 5 0 0 0 0 0 0 0 0 0 0 −4 . 7 5 7 0 0 0 0 0 0 0 0 0 0 0 ,→ I 4 _ 1 / amd D_{ 4h }^{ 19 } # 141 ( e ^ 2 ) & t I 1 6 & B_g & MoB & & Roland
O Ti ,→ K i e s s l i n g , A c t a Chem. S c a n d . 1 , 893−916 ( 1947 )
4 2 1.0000000000000000
Direct −1 . 5 5 4 0 0 0 0 0 0 0 0 0 0 0 1.55400000000000 8.47000000000000
0.20806000000000 0.45806000000000 0.75000000000000 O ( 8e ) 1 . 5 5 4 0 0 0 0 0 0 0 0 0 0 0 −1 . 5 5 4 0 0 0 0 0 0 0 0 0 0 0 8.47000000000000
0.45806000000000 0.20806000000000 0.25000000000000 O ( 8e ) 1.55400000000000 1 . 5 5 4 0 0 0 0 0 0 0 0 0 0 0 −8 . 4 7 0 0 0 0 0 0 0 0 0 0 0 0
0.54194000000000 0.79194000000000 0.75000000000000 O ( 8e ) B Mo
0.79194000000000 0.54194000000000 0.25000000000000 O ( 8e ) 4 4
0.12500000000000 0.87500000000000 0.25000000000000 Ti ( 4a ) Direct
0.87500000000000 0.12500000000000 0.75000000000000 Ti ( 4a ) 0.47700000000000 0.22700000000000 0.25000000000000 B ( 8e )
0.52300000000000 0.77300000000000 0.75000000000000 B ( 8e )
MoB (Bg ): AB_tI16_141_e_e - CIF 0.77300000000000 0.52300000000000 0.25000000000000 B ( 8e )
0.22700000000000 0.47700000000000 0.75000000000000 B ( 8e )
0 . 6 7 9 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 1 0 0 0 0 0 0 0 0 0 0 0 0.75000000000000 Mo ( 8e )
# CIF f i l e
0.92900000000000 0.67900000000000 0.25000000000000 Mo ( 8e )
0.07100000000000 0.32100000000000 0.75000000000000 Mo ( 8e )
data_findsym−output
0.32100000000000 0.07100000000000 0.25000000000000 Mo ( 8e )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

_ c h e m i c a l _ n a m e _ m i n e r a l ’ d e l t a Molybdenum B o r i d e ’ Ga2 Hf: A2B_tI24_141_2e_e - CIF

_ c h e m i c a l _ f o r m u l a _ s u m ’Mo B’
# CIF f i l e
loop_
_publ_author_name data_findsym−output
’ Roland K i e s s l i n g ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_journal_name_full
; _chemical_name_mineral ’ ’
A c t a Chemica S c a n d i n a v i c a _ c h e m i c a l _ f o r m u l a _ s u m ’ Ga2 Hf ’
;
_journal_volume 1 loop_
_ j o u r n a l _ y e a r 1947 _publ_author_name
_ j o u r n a l _ p a g e _ f i r s t 893 ’ K. S c h u b e r t ’ ,
_ j o u r n a l _ p a g e _ l a s t 916 ’ H. G. M e i s s n e r ’ ,
_publ_Section_title ’ M. P { \ " o } t z s c h k e ’
; ’W. R o s s t e u t s c h e r ’
The C r y s t a l S t r u c t u r e o f Molybdenum and T u n g s t e n B o r i d e s ’ E. Stolz ’
; _journal_name_full
;
_ a f l o w _ p r o t o ’ AB_tI16_141_e_e ’ Naturwissenschaften
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 ’ ;
_aflow_params_values ’ 3.108 , 5.45045045045 , 0.227 , 0.071 ’ _ j o u r n a l _ v o l u m e 49
_ a f l o w _ S t r u k t u r b e r i c h t ’ B_g ’ _ j o u r n a l _ y e a r 1962
_aflow_Pearson ’ tI16 ’ _ j o u r n a l _ p a g e _ f i r s t 57
_ j o u r n a l _ p a g e _ l a s t 57
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 " _publ_Section_title
_symmetry_space_group_name_H−M " I 41 / a m d : 2 " ;
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141 Ei nige S t r u k t u r d a t e n m e t a l l i s c h e r Phasen ( 7 )
;
_cell_length_a 3.10800
_cell_length_b 3.10800 # Found i n P e a r s o n , V o l . I I I , p p . 3436
_cell_length_c 16.94000
_cell_angle_alpha 90.00000 _ a f l o w _ p r o t o ’ A2B_tI24_141_2e_e ’
_cell_angle_beta 90.00000 _ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 , z3 ’
_cell_angle_gamma 90.00000 _aflow_params_values ’ 4.046 , 6.28917449333 , 0.125 , 0.289 ,− 0.051 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
loop_ _aflow_Pearson ’ tI24 ’
_space_group_symop_id
_space_group_symop_operation_xyz _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 "
1 x,y,z _symmetry_space_group_name_H−M " I 41 / a m d : 2 "
2 x ,− y ,− z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141
3 −x , y+1 / 2 , − z
4 −x , − y+1 / 2 , z _cell_length_a 4.04600
5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4 _cell_length_b 4.04600
6 −y+1 / 4 , x+3 / 4 , z+1 / 4 _cell_length_c 25.44600
7 y+3 / 4 , − x+3 / 4 , z+1 / 4 _cell_angle_alpha 90.00000
8 y+3 / 4 , x+1 / 4 , − z+3 / 4 _cell_angle_beta 90.00000
9 −x , − y , − z _cell_angle_gamma 90.00000
10 −x , y , z
11 x , − y+1 / 2 , z loop_
12 x , y+1 / 2 , − z _space_group_symop_id
13 y+3 / 4 , x+3 / 4 , z+1 / 4 _space_group_symop_operation_xyz
14 y+3 / 4 , − x+1 / 4 , − z+3 / 4 1 x,y,z
15 −y+1 / 4 , x+1 / 4 , − z+3 / 4 2 x ,− y ,− z

710
3 −x , y+1 / 2 , − z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141
4 −x , − y+1 / 2 , z
5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4 _cell_length_a 3.32500
6 −y+1 / 4 , x+3 / 4 , z+1 / 4 _cell_length_b 3.32500
7 y+3 / 4 , − x+3 / 4 , z+1 / 4 _cell_length_c 11.38000
8 y+3 / 4 , x+1 / 4 , − z+3 / 4 _cell_angle_alpha 90.00000
9 −x , − y , − z _cell_angle_beta 90.00000
10 −x , y , z _cell_angle_gamma 90.00000
11 x , − y+1 / 2 , z
12 x , y+1 / 2 , − z loop_
13 y+3 / 4 , x+3 / 4 , z+1 / 4 _space_group_symop_id
14 y+3 / 4 , − x+1 / 4 , − z+3 / 4 _space_group_symop_operation_xyz
15 −y+1 / 4 , x+1 / 4 , − z+3 / 4 1 x,y,z
16 −y+1 / 4 , − x+3 / 4 , z+1 / 4 2 x ,− y ,− z
17 x+1 / 2 , y+1 / 2 , z+1 / 2 3 −x , y+1 / 2 , − z
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2 4 −x , − y+1 / 2 , z
19 −x+1 / 2 , y , − z+1 / 2 5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4
20 −x+1 / 2 , − y , z+1 / 2 6 −y+1 / 4 , x+3 / 4 , z+1 / 4
21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4 7 y+3 / 4 , − x+3 / 4 , z+1 / 4
22 −y+3 / 4 , x+1 / 4 , z+3 / 4 8 y+3 / 4 , x+1 / 4 , − z+3 / 4
23 y+1 / 4 , − x+1 / 4 , z+3 / 4 9 −x , − y , − z
24 y+1 / 4 , x+3 / 4 , − z+1 / 4 10 −x , y , z
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 11 x , − y+1 / 2 , z
26 −x+1 / 2 , y+1 / 2 , z+1 / 2 12 x , y+1 / 2 , − z
27 x+1 / 2 , − y , z+1 / 2 13 y+3 / 4 , x+3 / 4 , z+1 / 4
28 x+1 / 2 , y , − z+1 / 2 14 y+3 / 4 , − x+1 / 4 , − z+3 / 4
29 y+1 / 4 , x+1 / 4 , z+3 / 4 15 −y+1 / 4 , x+1 / 4 , − z+3 / 4
30 y+1 / 4 , − x+3 / 4 , − z+1 / 4 16 −y+1 / 4 , − x+3 / 4 , z+1 / 4
31 −y+3 / 4 , x+3 / 4 , − z+1 / 4 17 x+1 / 2 , y+1 / 2 , z+1 / 2
32 −y+3 / 4 , − x+1 / 4 , z+3 / 4 18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
19 −x+1 / 2 , y , − z+1 / 2
loop_ 20 −x+1 / 2 , − y , z+1 / 2
_atom_site_label 21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4
_atom_site_type_symbol 22 −y+3 / 4 , x+1 / 4 , z+3 / 4
_atom_site_symmetry_multiplicity 23 y+1 / 4 , − x+1 / 4 , z+3 / 4
_atom_site_Wyckoff_label 24 y+1 / 4 , x+3 / 4 , − z+1 / 4
_atom_site_fract_x 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_fract_y 26 −x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_fract_z 27 x+1 / 2 , − y , z+1 / 2
_atom_site_occupancy 28 x+1 / 2 , y , − z+1 / 2
Ga1 Ga 8 e 0.00000 0.25000 0.12500 1.00000 29 y+1 / 4 , x+1 / 4 , z+3 / 4
Ga2 Ga 8 e 0.00000 0.25000 0.28900 1.00000 30 y+1 / 4 , − x+3 / 4 , − z+1 / 4
Hf1 Hf 8 e 0.00000 0.25000 −0.05100 1.00000 31 −y+3 / 4 , x+3 / 4 , − z+1 / 4
32 −y+3 / 4 , − x+1 / 4 , z+3 / 4
Ga2 Hf: A2B_tI24_141_2e_e - POSCAR
loop_
_atom_site_label
A 2 B _ t I 2 4 _ 1 41 _ 2e _ e & a , c / a , z1 , z2 , z3 −−p a r a m s=4 . 0 4 6 , 6 . 2 8 9 1 7 4 4 9 3 3 3 , 0 . 1 2 5 ,
_atom_site_type_symbol
,→ 0 . 2 8 9 , − 0 . 0 5 1 & I 4 _ 1 / amd D_{ 4h }^{ 19 } # 141 ( e ^ 3 ) & t I 2 4 & &
_atom_site_symmetry_multiplicity
,→ Ga2Hf & & K. S c h u b e r t e t a l . , N a t u r w i s s e n s c h a f t e n 49 , 57 ( 1962 )
_atom_site_Wyckoff_label
1.0000000000000000
_atom_site_fract_x
−2 . 0 2 3 0 0 0 0 0 0 0 0 0 0 0 2.02300000000000 12.72300000000000
_atom_site_fract_y
2 . 0 2 3 0 0 0 0 0 0 0 0 0 0 0 −2 . 0 2 3 0 0 0 0 0 0 0 0 0 0 0 1 2 . 7 2 3 0 0 0 0 0 0 0 0 0 0 0
_atom_site_fract_z
2.02300000000000 2 . 0 2 3 0 0 0 0 0 0 0 0 0 0 0 −1 2 . 7 2 3 0 0 0 0 0 0 0 0 0 0 0
_atom_site_occupancy
Ga Hf
Nb1 Nb 4 a 0.00000 0.75000 0.12500 1.00000
8 4
P1 P 4 b 0.00000 0.25000 0.37500 1.00000
Direct
0.37500000000000 0.12500000000000 0.25000000000000 Ga ( 8e )
0.12500000000000 0.37500000000000 0.75000000000000 Ga ( 8e ) NbP ("40"): AB_tI8_141_a_b - POSCAR
0.62500000000000 0.87500000000000 0.75000000000000 Ga ( 8e )
0.87500000000000 0.62500000000000 0.25000000000000 Ga ( 8e ) AB_tI8_141_a_b & a , c / a −−p a r a m s=3 . 3 2 5 , 3 . 4 2 2 5 5 6 3 9 0 9 8 & I 4 _ 1 / amd D_{ 4h }^{
0.53900000000000 0.28900000000000 0.25000000000000 Ga ( 8e ) ,→ 19 } # 141 ( ab ) & t I 8 & " 40 " & NbP & a l p h a & N. Sch \ " { o } n b e r g ,
0.28900000000000 0.53900000000000 0.75000000000000 Ga ( 8e ) ,→ A c t a Chem. S c a n d . 8 , 226−239 ( 1954 )
0.46100000000000 0.71100000000000 0.75000000000000 Ga ( 8e ) 1.0000000000000000
0.71100000000000 0.46100000000000 0.25000000000000 Ga ( 8e ) −1 . 6 6 2 5 0 0 0 0 0 0 0 0 0 0 1.66250000000000 5.69000000000425
0 . 1 9 9 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 1 0 0 0 0 0 0 0 0 0 0 0 0.25000000000000 Hf ( 8e ) 1 . 6 6 2 5 0 0 0 0 0 0 0 0 0 0 −1 . 6 6 2 5 0 0 0 0 0 0 0 0 0 0 5.69000000000425
−0 . 0 5 1 0 0 0 0 0 0 0 0 0 0 0 0.19900000000000 0.75000000000000 Hf ( 8e ) 1.66250000000000 1 . 6 6 2 5 0 0 0 0 0 0 0 0 0 0 −5 . 6 9 0 0 0 0 0 0 0 0 0 4 2 5
0.80100000000000 0.05100000000000 0.75000000000000 Hf ( 8e ) Nb P
0.05100000000000 0.80100000000000 0.25000000000000 Hf ( 8e ) 2 2
Direct
NbP ("40"): AB_tI8_141_a_b - CIF 0.12500000000000 0.87500000000000 0.25000000000000 Nb ( 4a )
0.87500000000000 0.12500000000000 0.75000000000000 Nb ( 4a )
0.37500000000000 0.62500000000000 0.75000000000000 P ( 4b )
# CIF f i l e
0.62500000000000 0.37500000000000 0.25000000000000 P ( 4b )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM β-In2 S3 : A2B3_tI80_141_ceh_3h - CIF

_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a Niobium p h o s p h i d e ’ # CIF f i l e
_ c h e m i c a l _ f o r m u l a _ s u m ’Nb P ’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ N. Sch \ " { o } n b e r g ’ _chemical_name_mineral ’ b e t a indium s u l f i d e ’
_journal_name_full _ c h e m i c a l _ f o r m u l a _ s u m ’ I n 2 S3 ’
;
A c t a Chemica S c a n d i n a v i c a loop_
; _publ_author_name
_journal_volume 8 ’ Niyum S Rampersadh ’
_ j o u r n a l _ y e a r 1954 ’ Andrew M V e n t e r ’
_ j o u r n a l _ p a g e _ f i r s t 226 ’ David G B i l l i n g ’
_ j o u r n a l _ p a g e _ l a s t 239 _journal_name_full
_publ_Section_title ;
; Physica B
An X−Ray I n v e s t i g a t i o n o f T r a n s i t i o n M e t a l P h o s p h i d e s ;
; _ j o u r n a l _ v o l u m e 350
_ j o u r n a l _ y e a r 2004
# Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 4511 _ j o u r n a l _ p a g e _ f i r s t e383
_ j o u r n a l _ p a g e _ l a s t e385
_ a f l o w _ p r o t o ’ AB_tI8_141_a_b ’ _publ_Section_title
_aflow_params ’a , c / a ’ ;
_aflow_params_values ’ 3.325 , 3.42255639098 ’ R i e t v e l d r e f i n e m e n t o f I n $ _ 2 $ S $ _ 3 $ u s i n g n e u t r o n and X−ray powder
_ a f l o w _ S t r u k t u r b e r i c h t ’ " 40 " ’ ,→ d i f f r a c t i o n d a t a
_aflow_Pearson ’ tI8 ’ ;

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 " _ a f l o w _ p r o t o ’ A2B3_tI80_141_ceh_3h ’

_symmetry_space_group_name_H−M " I 41 / a m d : 2 " _ a f l o w _ p a r a m s ’ a , c / a , z2 , y3 , z3 , y4 , z4 , y5 , z5 , y6 , z6 ’

711
_aflow_params_values ’ 7.5937 , 4.26037373086 , 0.2044 , 0.5201 , 0.3324 , 0.516 , 0.77070000000000 0.25470000000000 0.51600000000000 S ( 16h )
,→ 0 . 2 5 4 7 , 0 . 4 9 4 , 0 . 0 8 5 9 , 0 . 4 6 6 7 , 0 . 4 1 6 4 ’ −0 . 0 8 5 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 1 9 0 0 0 0 0 0 0 0 0 0 0.49400000000000 S ( 16h )
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 0.08590000000000 0.09190000000000 0.50600000000000 S ( 16h )
_aflow_Pearson ’ tI80 ’ −0 . 0 8 5 9 0 0 0 0 0 0 0 0 0 0 0.42010000000000 0.00600000000000 S ( 16h )
0.08590000000000 0.57990000000000 −0 . 0 0 6 0 0 0 0 0 0 0 0 0 0 0 S ( 16h )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2 " 0.09190000000000 0.08590000000000 0.00600000000000 S ( 16h )
_symmetry_space_group_name_H−M " I 41 / a m d : 2 " −0 . 0 9 1 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 5 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 6 0 0 0 0 0 0 0 0 0 0 0 S ( 16h )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 141 0.42010000000000 −0 . 0 8 5 9 0 0 0 0 0 0 0 0 0 0 0.50600000000000 S ( 16h )
0.57990000000000 0.08590000000000 0.49400000000000 S ( 16h )
_cell_length_a 7.59370 0.11690000000000 0.58360000000000 0.53330000000000 S ( 16h )
_cell_length_b 7.59370 0.41640000000000 0.44970000000000 0.53330000000000 S ( 16h )
_cell_length_c 32.35200 0.41640000000000 0.88310000000000 −0 . 0 3 3 3 0 0 0 0 0 0 0 0 0 0 S ( 16h )
_cell_angle_alpha 90.00000 0.44970000000000 0.41640000000000 0.03330000000000 S ( 16h )
_cell_angle_beta 90.00000 0.55030000000000 0.58360000000000 −0 . 0 3 3 3 0 0 0 0 0 0 0 0 0 0 S ( 16h )
_cell_angle_gamma 90.00000 0.58360000000000 0.11690000000000 0.03330000000000 S ( 16h )
0.58360000000000 0.55030000000000 0.46670000000000 S ( 16h )
loop_ 0.88310000000000 0.41640000000000 0.46670000000000 S ( 16h )
_space_group_symop_id
_space_group_symop_operation_xyz PPrS4 : ABC4_tI96_142_e_ab_2g - CIF
1 x,y,z
2 x ,− y ,− z
# CIF f i l e
3 −x , y+1 / 2 , − z
4 −x , − y+1 / 2 , z
data_findsym−output
5 −y+1 / 4 , − x+1 / 4 , − z+3 / 4
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
6 −y+1 / 4 , x+3 / 4 , z+1 / 4
7 y+3 / 4 , − x+3 / 4 , z+1 / 4
_chemical_name_mineral ’ ’
8 y+3 / 4 , x+1 / 4 , − z+3 / 4
_ c h e m i c a l _ f o r m u l a _ s u m ’ P P r S4 ’
9 −x , − y , − z
10 −x , y , z
loop_
11 x , − y+1 / 2 , z
_publ_author_name
12 x , y+1 / 2 , − z
’ C. Wibbelmann ’
13 y+3 / 4 , x+3 / 4 , z+1 / 4
’W. B r o c k n e r ’
14 y+3 / 4 , − x+1 / 4 , − z+3 / 4
’ B. Eisenmann ’
15 −y+1 / 4 , x+1 / 4 , − z+3 / 4
’ H. Sch \ " { a } f e r ’
16 −y+1 / 4 , − x+3 / 4 , z+1 / 4
_journal_name_full
17 x+1 / 2 , y+1 / 2 , z+1 / 2
;
18 x+1 / 2 , − y+1 / 2 , − z+1 / 2
Z e i t s c h r i f t f \ " { u} r Naturforschung
19 −x+1 / 2 , y , − z+1 / 2
;
20 −x+1 / 2 , − y , z+1 / 2
_ j o u r n a l _ v o l u m e 39a
21 −y+3 / 4 , − x+3 / 4 , − z+1 / 4
_ j o u r n a l _ y e a r 1983
22 −y+3 / 4 , x+1 / 4 , z+3 / 4
_ j o u r n a l _ p a g e _ f i r s t 190
23 y+1 / 4 , − x+1 / 4 , z+3 / 4
_ j o u r n a l _ p a g e _ l a s t 194
24 y+1 / 4 , x+3 / 4 , − z+1 / 4
_publ_Section_title
25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
;
26 −x+1 / 2 , y+1 / 2 , z+1 / 2
K r i s t a l l s t r u k t u r und S c h w i n g u n g s s p e k t r u m d e s
27 x+1 / 2 , − y , z+1 / 2
,→ P r a s e o d y m − o r t h o − T h i o p h o s p h a t e s PrPS$_4$
28 x+1 / 2 , y , − z+1 / 2
;
29 y+1 / 4 , x+1 / 4 , z+3 / 4
30 y+1 / 4 , − x+3 / 4 , − z+1 / 4
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
31 −y+3 / 4 , x+3 / 4 , − z+1 / 4
,→ s d _ 1 7 0 3 3 6 9
32 −y+3 / 4 , − x+1 / 4 , z+3 / 4
_ a f l o w _ p r o t o ’ ABC4_tI96_142_e_ab_2g ’
loop_
_ a f l o w _ p a r a m s ’ a , c / a , x3 , x4 , y4 , z4 , x5 , y5 , z5 ’
_atom_site_label
_aflow_params_values ’ 10.914 , 1.77396005131 , 0.0375 , 0.2482 , 0.3197 ,− 0.0867 ,
_atom_site_type_symbol
,→ 0 . 0 9 2 3 , 0 . 1 1 1 7 , 0 . 0 0 2 5 ’
_atom_site_symmetry_multiplicity
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_atom_site_Wyckoff_label
_aflow_Pearson ’ tI96 ’
_atom_site_fract_x
_atom_site_fract_y
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2c "
_atom_site_fract_z
_symmetry_space_group_name_H−M " I 41 / a c d : 2 "
_atom_site_occupancy
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 142
In1 In 8 c 0.00000 0.00000 0.00000 1.00000
In2 In 8 e 0.00000 0.25000 0.20440 1.00000
_cell_length_a 10.91400
I n 3 I n 16 h 0 . 0 0 0 0 0 0 . 5 2 0 1 0 0 . 3 3 2 4 0 1.00000
_cell_length_b 10.91400
S1 S 16 h 0 . 0 0 0 0 0 0 . 5 1 6 0 0 0 . 2 5 4 7 0 1.00000
_cell_length_c 19.36100
S2 S 16 h 0 . 0 0 0 0 0 0 . 4 9 4 0 0 0 . 0 8 5 9 0 1.00000
_cell_angle_alpha 90.00000
S3 S 16 h 0 . 0 0 0 0 0 0 . 4 6 6 7 0 0 . 4 1 6 4 0 1.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
β-In2 S3 : A2B3_tI80_141_ceh_3h - POSCAR
loop_
A 2 B 3 _ t I 8 0 _ 14 1_ c eh _3 h & a , c / a , z2 , y3 , z3 , y4 , z4 , y5 , z5 , y6 , z6 −−p a r a m s=7 . 5 9 3 7 , _space_group_symop_id
,→ 4 . 2 6 0 3 7 3 7 3 0 8 6 , 0 . 2 0 4 4 , 0 . 5 2 0 1 , 0 . 3 3 2 4 , 0 . 5 1 6 , 0 . 2 5 4 7 , 0 . 4 9 4 , 0 . 0 8 5 9 , _space_group_symop_operation_xyz
,→ 0 . 4 6 6 7 , 0 . 4 1 6 4 & I 4 _ 1 / amd D_{ 4h }^{ 19 } # 141 ( c e h ^ 4 ) & t I 8 0 & & 1 x,y,z
,→ I n 2 S 3 & b e t a & Niyum S Rampersadh and Andrew M V e n t e r and David 2 x+1 / 2 , − y+1 / 2 , − z
,→ G B i l l i n g , P h y s i c a B 350 , e383−e385 ( 2004 ) 3 −x+1 / 2 , y , − z
1.0000000000000000 4 −x , − y+1 / 2 , z
−3 . 7 9 6 8 5 0 0 0 0 0 0 0 0 0 3.79685000000000 16.17600000000000 5 −y+1 / 4 , − x+1 / 4 , − z+1 / 4
3 . 7 9 6 8 5 0 0 0 0 0 0 0 0 0 −3 . 7 9 6 8 5 0 0 0 0 0 0 0 0 0 1 6 . 1 7 6 0 0 0 0 0 0 0 0 0 0 0 6 −y+1 / 4 , x+3 / 4 , z+1 / 4
3.79685000000000 3 . 7 9 6 8 5 0 0 0 0 0 0 0 0 0 −1 6 . 1 7 6 0 0 0 0 0 0 0 0 0 0 0 7 y+3 / 4 , − x+3 / 4 , z+1 / 4
In S 8 y+3 / 4 , x+1 / 4 , − z+1 / 4
16 24 9 −x , − y , − z
Direct 10 −x , y , z+1 / 2
0.14750000000000 0.66760000000000 0.47990000000000 In ( 16h ) 11 x , − y+1 / 2 , z+1 / 2
0.31230000000000 0 . 3 3 2 4 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 0 1 0 0 0 0 0 0 0 0 0 0 In ( 16h ) 12 x , y+1 / 2 , − z
0.33240000000000 0.31230000000000 0.47990000000000 In ( 16h ) 13 y+1 / 4 , x+1 / 4 , z+1 / 4
0.33240000000000 0.85250000000000 0.02010000000000 In ( 16h ) 14 y+3 / 4 , − x+1 / 4 , − z+3 / 4
0.66760000000000 0 . 1 4 7 5 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 0 1 0 0 0 0 0 0 0 0 0 0 In ( 16h ) 15 −y+1 / 4 , x+1 / 4 , − z+3 / 4
0.66760000000000 0.68770000000000 0.52010000000000 In ( 16h ) 16 −y+3 / 4 , − x+1 / 4 , z+1 / 4
0.68770000000000 0.66760000000000 0.02010000000000 In ( 16h ) 17 x+1 / 2 , y+1 / 2 , z+1 / 2
0.85250000000000 0.33240000000000 0.52010000000000 In ( 16h ) 18 x , − y , − z+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 In ( 8c ) 19 −x , y+1 / 2 , − z+1 / 2
0.00000000000000 0.00000000000000 0.50000000000000 In ( 8c ) 20 −x+1 / 2 , − y , z+1 / 2
0.00000000000000 0.50000000000000 0.00000000000000 In ( 8c ) 21 −y+3 / 4 , − x+3 / 4 , − z+3 / 4
0.50000000000000 0.00000000000000 0.50000000000000 In ( 8c ) 22 −y+3 / 4 , x+1 / 4 , z+3 / 4
0.20440000000000 0.45440000000000 0.75000000000000 In ( 8e ) 23 y+1 / 4 , − x+1 / 4 , z+3 / 4
0.45440000000000 0.20440000000000 0.25000000000000 In ( 8e ) 24 y+1 / 4 , x+3 / 4 , − z+3 / 4
0.54560000000000 0.79560000000000 0.75000000000000 In ( 8e ) 25 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
0.79560000000000 0.54560000000000 0.25000000000000 In ( 8e ) 26 −x+1 / 2 , y+1 / 2 , z
0.22930000000000 0.74530000000000 0.48400000000000 S ( 16h ) 27 x+1 / 2 , − y , z
0.23870000000000 0 . 2 5 4 7 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 6 0 0 0 0 0 0 0 0 0 0 0 S ( 16h ) 28 x+1 / 2 , y , − z+1 / 2
0.25470000000000 0.23870000000000 0.48400000000000 S ( 16h ) 29 y+3 / 4 , x+3 / 4 , z+3 / 4
0.25470000000000 0.77070000000000 0.01600000000000 S ( 16h ) 30 y+1 / 4 , − x+3 / 4 , − z+1 / 4
0.74530000000000 0 . 2 2 9 3 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 6 0 0 0 0 0 0 0 0 0 0 0 S ( 16h ) 31 −y+3 / 4 , x+3 / 4 , − z+1 / 4
0.74530000000000 0.76130000000000 0.51600000000000 S ( 16h ) 32 −y+1 / 4 , − x+3 / 4 , z+3 / 4
0.76130000000000 0.74530000000000 0.01600000000000 S ( 16h )

712
loop_ _ a f l o w _ p r o t o ’ A2B_hP9_147_g_ad ’
_atom_site_label _ a f l o w _ p a r a m s ’ a , c / a , z2 , x3 , y3 , z3 ’
_atom_site_type_symbol _aflow_params_values ’ 7.636 , 0.369264012572 , 0.25 , 0.33333 , 0.0 , 0.25 ’
_atom_site_symmetry_multiplicity _ a f l o w _ S t r u k t u r b e r i c h t ’ B_b ’
_atom_site_Wyckoff_label _ a f l o w _ P e a r s o n ’ hP9 ’
_atom_site_fract_x
_atom_site_fract_y _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 3 "
_atom_site_fract_z _symmetry_space_group_name_H−M " P −3 "
_atom_site_occupancy _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 147
Pr1 Pr 8 a 0.00000 0.25000 0.37500 1.00000
Pr2 Pr 8 b 0.00000 0.25000 0.12500 1.00000 _cell_length_a 7.63600
P1 P 16 e 0 . 0 3 7 5 0 0 . 0 0 0 0 0 0 . 2 5 0 0 0 1.00000 _cell_length_b 7.63600
S1 S 32 g 0 . 2 4 8 2 0 0 . 3 1 9 7 0 − 0 . 0 8 6 7 0 1.00000 _cell_length_c 2.81970
S2 S 32 g 0 . 0 9 2 3 0 0 . 1 1 1 7 0 0 . 0 0 2 5 0 1.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
PPrS4 : ABC4_tI96_142_e_ab_2g - POSCAR _cell_angle_gamma 120.00000

loop_
ABC4_tI96_142_e_ab_2g & a , c / a , x3 , x4 , y4 , z4 , x5 , y5 , z5 −−p a r a m s=1 0 . 9 1 4 ,
_space_group_symop_id
,→ 1 . 7 7 3 9 6 0 0 5 1 3 1 , 0 . 0 3 7 5 , 0 . 2 4 8 2 , 0 . 3 1 9 7 , − 0 . 0 8 6 7 , 0 . 0 9 2 3 , 0 . 1 1 1 7 , 0 . 0 0 2 5
_space_group_symop_operation_xyz
,→ & I 4 _ 1 / a c d D_{ 4h }^{ 20 } # 142 ( a b e g ^ 2 ) & t I 9 6 & & PPrS4 & & C.
1 x,y,z
,→ Wibbelmann and W. B r o c k n e r , Z . N a t u r f o r s c h . 39a , 190−194 ( 1984 )
2 −y , x−y , z
1.0000000000000000
3 −x+y , − x , z
−5 . 4 5 7 0 0 0 0 0 0 0 0 0 0 0 5.45700000000000 9.68050000000000
4 −x , − y , − z
5 . 4 5 7 0 0 0 0 0 0 0 0 0 0 0 −5 . 4 5 7 0 0 0 0 0 0 0 0 0 0 0 9.68050000000000
5 y , − x+y , − z
5.45700000000000 5 . 4 5 7 0 0 0 0 0 0 0 0 0 0 0 −9 . 6 8 0 5 0 0 0 0 0 0 0 0 0 0
6 x−y , x , − z
P Pr S
8 8 32
loop_
Direct
_atom_site_label
0.21250000000000 0.25000000000000 0.46250000000000 P ( 16e )
_atom_site_type_symbol
0.25000000000000 0.28750000000000 0.03750000000000 P ( 16e )
_atom_site_symmetry_multiplicity
0.25000000000000 0.78750000000000 0.53750000000000 P ( 16e )
_atom_site_Wyckoff_label
0.28750000000000 0.75000000000000 0.03750000000000 P ( 16e )
_atom_site_fract_x
0.71250000000000 0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 7 5 0 0 0 0 0 0 0 0 0 0 P ( 16e )
_atom_site_fract_y
0.75000000000000 0.21250000000000 0.46250000000000 P ( 16e )
_atom_site_fract_z
0.75000000000000 0 . 7 1 2 5 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 7 5 0 0 0 0 0 0 0 0 0 0 P ( 16e )
_atom_site_occupancy
0.78750000000000 0.75000000000000 0.53750000000000 P ( 16e )
Zn1 Zn 1 a 0.00000 0.00000 0.00000 1.00000
0.12500000000000 0.87500000000000 0.25000000000000 Pr ( 8a )
Zn2 Zn 2 d 0.33333 0.66667 0.25000 1.00000
0.37500000000000 0.62500000000000 0.75000000000000 Pr ( 8a )
Ag1 Ag 6 g 0.33333 0.00000 0.25000 1.00000
0.62500000000000 0.37500000000000 0.25000000000000 Pr ( 8a )
0.87500000000000 0.12500000000000 0.75000000000000 Pr ( 8a )
0.12500000000000 0.37500000000000 0.75000000000000 Pr ( 8b ) ζ-AgZn (Bb ): A2B_hP9_147_g_ad - POSCAR
0.37500000000000 0.12500000000000 0.25000000000000 Pr ( 8b )
0.62500000000000 0.87500000000000 0.75000000000000 Pr ( 8b ) A2B_hP9_147_g_ad & a , c / a , z2 , x3 , y3 , z3 −−p a r a m s=7 . 6 3 6 , 0 . 3 6 9 2 6 4 0 1 2 5 7 2 , 0 . 2 5 ,
0.87500000000000 0.62500000000000 0.25000000000000 Pr ( 8b ) ,→ 0 . 3 3 3 3 3 , 0 . 0 , 0 . 2 5 & P(− 3 ) C_{ 3 i }^ 1 # 147 ( adg ) & hP9 & B_b &
−0 . 0 9 3 6 0 0 0 0 0 0 0 0 0 0 0.33490000000000 0.06790000000000 S ( 32g ) ,→ Ag2Zn & z e t a & G. Bergman and R. W. J a r o s s , A c t a C r y s t . 8 ,
0.09360000000000 0 . 6 6 5 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 7 9 0 0 0 0 0 0 0 0 0 0 S ( 32g ) ,→ 232−235 ( 1955 )
0.16150000000000 0 . 0 9 3 6 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 1 5 0 0 0 0 0 0 0 0 0 0 S ( 32g ) 1.0000000000000000
0.16510000000000 0.59360000000000 0.43210000000000 S ( 32g ) 3 . 8 1 8 0 0 0 0 0 0 0 0 0 0 0 −6 . 6 1 2 9 6 9 9 8 3 2 9 8 0 0 0.00000000000000
0.23300000000000 0.16150000000000 0.56790000000000 S ( 32g ) 3.81800000000000 6.61296998329800 0.00000000000000
0.26700000000000 0 . 8 3 4 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 1 5 0 0 0 0 0 0 0 0 0 0 S ( 32g ) 0.00000000000000 0.00000000000000 2.81970000000000
0.33490000000000 0.76700000000000 0.42850000000000 S ( 32g ) Ag Zn
0.33850000000000 0 . 2 6 7 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 7 9 0 0 0 0 0 0 0 0 0 0 S ( 32g ) 6 3
0.40640000000000 0.33850000000000 0.57150000000000 S ( 32g ) Direct
0.59360000000000 0.66150000000000 0.42850000000000 S ( 32g ) 0.00000000000000 0.33333333333333 0.25000000000000 Ag ( 6g )
0.66150000000000 0.73300000000000 0.06790000000000 S ( 32g ) 0.00000000000000 0.66666666666667 0.75000000000000 Ag ( 6g )
0.66510000000000 0.23300000000000 0.57150000000000 S ( 32g ) 0.33333333333333 0.00000000000000 0.25000000000000 Ag ( 6g )
0.73300000000000 0.16510000000000 0.07150000000000 S ( 32g ) 0.33333333333333 0.33333333333333 0.75000000000000 Ag ( 6g )
0.76700000000000 0.83850000000000 0.43210000000000 S ( 32g ) 0.66666666666667 0.00000000000000 0.75000000000000 Ag ( 6g )
0.83490000000000 0.40640000000000 0.56790000000000 S ( 32g ) 0.66666666666667 0.66666666666667 0.25000000000000 Ag ( 6g )
0 . 8 3 8 5 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 3 6 0 0 0 0 0 0 0 0 0 0 0.07150000000000 S ( 32g ) 0.00000000000000 0.00000000000000 0.00000000000000 Zn ( 1a )
−0 . 0 8 9 8 0 0 0 0 0 0 0 0 0 0 0.11420000000000 0.51940000000000 S ( 32g ) 0.33333333333333 0.66666666666667 0.25000000000000 Zn ( 2d )
0.08980000000000 0.88580000000000 0.48060000000000 S ( 32g ) 0.66666666666667 0.33333333333333 0.75000000000000 Zn ( 2d )
0.09480000000000 0 . 3 9 0 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 9 4 0 0 0 0 0 0 0 0 0 0 S ( 32g )
−0 . 0 9 4 8 0 0 0 0 0 0 0 0 0 0 0.60920000000000 0.01940000000000 S ( 32g ) Solid Cubane (C8 H8 ): AB_hR16_148_cf_cf - CIF
0.10920000000000 0.40520000000000 0.51940000000000 S ( 32g )
0.11420000000000 0.09480000000000 0.20400000000000 S ( 32g )
# CIF f i l e
0.38580000000000 0 . 5 8 9 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 9 4 0 0 0 0 0 0 0 0 0 0 S ( 32g )
0 . 3 9 0 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 9 8 0 0 0 0 0 0 0 0 0 0 0.29600000000000 S ( 32g )
data_findsym−output
0.40520000000000 0.38580000000000 0.29600000000000 S ( 32g )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.41020000000000 0.89080000000000 0.79600000000000 S ( 32g )
0.58980000000000 0.10920000000000 0.20400000000000 S ( 32g )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Cubane ’
0.59480000000000 0.61420000000000 0.70400000000000 S ( 32g )
_ c h e m i c a l _ f o r m u l a _ s u m ’C8 H8 ’
0.60920000000000 0.08980000000000 0.70400000000000 S ( 32g )
0.61420000000000 0.41020000000000 0.01940000000000 S ( 32g )
loop_
0 . 8 8 5 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 4 8 0 0 0 0 0 0 0 0 0 0 0.79600000000000 S ( 32g )
_publ_author_name
0.89080000000000 0.59480000000000 0.48060000000000 S ( 32g )
’ E v e r l y B. F l e i s c h e r ’
_journal_name_full
ζ-AgZn (Bb ): A2B_hP9_147_g_ad - CIF ;
J o u r n a l o f t h e American C h e m i c a l S o c i e t y
# CIF f i l e ;
_ j o u r n a l _ v o l u m e 86
data_findsym−output _ j o u r n a l _ y e a r 1964
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ p a g e _ f i r s t 3889
_ j o u r n a l _ p a g e _ l a s t 3890
_chemical_name_mineral ’ zeta s i l v e r zinc ’ _publ_Section_title
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ag2 Zn ’ ;
X−Ray S t r u c t u r e D e t e r m i n a t i o n o f Cubane
loop_ ;
_publ_author_name
’ Gunnar Bergman ’ _ a f l o w _ p r o t o ’ AB_hR16_148_cf_cf ’
’ R o b e r t W. J a r o s s ’ _ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , x3 , y3 , z3 , x4 , y4 , z4 ’
_journal_name_full _aflow_params_values ’ 6.29713 , 1.8633345667 , 0.11546 , 0.21 , 0.10706 , 0.81289 ,
; ,→ 0 . 1 9 5 1 9 , 0 . 1 8 4 8 , 0 . 6 7 5 4 , 0 . 3 4 6 8 ’
Acta C r y s t a l l o g r a p h i c a _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
; _ a f l o w _ P e a r s o n ’ hR16 ’
_journal_volume 8
_ j o u r n a l _ y e a r 1955 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 "
_ j o u r n a l _ p a g e _ f i r s t 232 _symmetry_space_group_name_H−M "R −3 :H"
_ j o u r n a l _ p a g e _ l a s t 235 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 148
_publ_Section_title
; _cell_length_a 6.29713
On t h e C r y s t a l S t r u c t u r e o f t h e $ \ z e t a $ P h a s e i n t h e S i l v e r − Z i n c System _cell_length_b 6.29713
,→ and t h e Mechanism o f t h e $ \ b e t a − \ z e t a $ T r a n s f o r m a t i o n _cell_length_c 11.73366
; _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000

713
_cell_angle_gamma 120.00000
_cell_length_a 7.49626
loop_ _cell_length_b 7.49626
_space_group_symop_id _cell_length_c 20.68223
_space_group_symop_operation_xyz _cell_angle_alpha 90.00000
1 x,y,z _cell_angle_beta 90.00000
2 −y , x−y , z _cell_angle_gamma 120.00000
3 −x+y , − x , z
4 −x , − y , − z loop_
5 y , − x+y , − z _space_group_symop_id
6 x−y , x , − z _space_group_symop_operation_xyz
7 x+1 / 3 , y+2 / 3 , z+2 / 3 1 x,y,z
8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 2 −y , x−y , z
9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 3 −x+y , − x , z
10 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 4 −x , − y , − z
11 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 5 y , − x+y , − z
12 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 6 x−y , x , − z
13 x+2 / 3 , y+1 / 3 , z+1 / 3 7 x+1 / 3 , y+2 / 3 , z+2 / 3
14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
16 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 10 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
17 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 11 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
18 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 12 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
13 x+2 / 3 , y+1 / 3 , z+1 / 3
loop_ 14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
_atom_site_label 15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_type_symbol 16 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_symmetry_multiplicity 17 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_Wyckoff_label 18 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_fract_x
_atom_site_fract_y loop_
_atom_site_fract_z _atom_site_label
_atom_site_occupancy _atom_site_type_symbol
C1 C 6 c 0.00000 0.00000 0.11546 1.00000 _atom_site_symmetry_multiplicity
H1 H 6 c 0.00000 0.00000 0.21000 1.00000 _atom_site_Wyckoff_label
C2 C 18 f 0 . 0 6 8 6 8 0 . 8 4 3 1 9 0 . 0 3 8 3 8 1.00000 _atom_site_fract_x
H2 H 18 f 0 . 1 1 5 8 0 0 . 7 2 2 2 0 0 . 0 6 9 0 0 1.00000 _atom_site_fract_y
_atom_site_fract_z
Solid Cubane (C8 H8 ): AB_hR16_148_cf_cf - POSCAR _atom_site_occupancy
Bi1 Bi 6 c 0.00000 0.00000 0.33333 1.00000
I1 I 18 f 0 . 0 0 0 0 0 0 . 6 6 7 0 0 0 . 0 8 8 0 0 1 . 0 0 0 0 0
AB_hR16_148_cf_cf & a , c / a , x1 , x2 , x3 , y3 , z3 , x4 , y4 , z4 −−p a r a m s=6 . 2 9 7 1 3 ,
,→ 1 . 8 6 3 3 3 4 5 6 6 7 , 0 . 1 1 5 4 6 , 0 . 2 1 , 0 . 1 0 7 0 6 , 0 . 8 1 2 8 9 , 0 . 1 9 5 1 9 , 0 . 1 8 4 8 , 0 . 6 7 5 4
,→ , 0 . 3 4 6 8 & R(− 3 ) C_{ 3 i }^ 2 # 148 ( c ^ 2 f ^ 2 ) & hR16 & & C8H8 & BiI3 (D05 ): AB3_hR8_148_c_f - POSCAR
,→ Cubane & E . B. F l e i s c h e r , JACS 86 , 3889−3890 ( 1964 )
1.0000000000000000 AB3_hR8_148_c_f & a , c / a , x1 , x2 , y2 , z2 −−p a r a m s=7 . 4 9 6 2 6 , 2 . 7 5 9 0 0 6 4 9 1 2 4 ,
3 . 1 4 8 5 6 7 2 7 0 6 9 9 0 0 −1 . 8 1 7 8 2 6 1 6 1 3 0 0 0 0 3.91121876007700 ,→ 0 . 3 3 3 3 3 , 0 . 0 8 8 , 0 . 7 5 5 , 0 . 4 2 1 & R(− 3 ) C_{ 3 i }^ 2 # 148 ( c f ) & hR8
0.00000000000000 3.63565232259900 3.91121876007700 ,→ & D0_5 & B i I 3 & & H. Braekken , Z e i t s c h r i f t f \ " { u } r
−3 . 1 4 8 5 6 7 2 7 0 6 9 9 0 0 −1 . 8 1 7 8 2 6 1 6 1 3 0 0 0 0 3.91121876007700 ,→ K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s 74 , 67â Ă Ş72 ( 1930 )
C H 1.0000000000000000
8 8 3 . 7 4 8 1 3 0 0 0 0 0 0 0 0 0 −2 . 1 6 3 9 8 3 8 6 4 4 5 7 7 1 6.89407666667425
Direct 0.00000000000000 4.32796772891543 6.89407666667425
0.11546000000000 0.11546000000000 0.11546000000000 C ( 2c ) −3 . 7 4 8 1 3 0 0 0 0 0 0 0 0 0 −2 . 1 6 3 9 8 3 8 6 4 4 5 7 7 1 6.89407666667425
0.88454000000000 0.88454000000000 0.88454000000000 C ( 2c ) Bi I
0.10706000000000 0.81289000000000 0.19519000000000 C ( 6f ) 2 6
0.18711000000000 0.80481000000000 0.89294000000000 C ( 6f ) Direct
0.19519000000000 0.10706000000000 0.81289000000000 C ( 6f ) 0.33333333333333 0.33333333333333 0.33333333333333 Bi ( 2c )
0.80481000000000 0.89294000000000 0.18711000000000 C ( 6f ) 0.66666666666667 0.66666666666667 0.66666666666667 Bi ( 2c )
0.81289000000000 0.19519000000000 0.10706000000000 C ( 6f ) −0 . 0 8 8 0 0 0 0 0 0 0 0 0 0 0 0.24500000000000 0.57900000000000 I ( 6f )
0.89294000000000 0.18711000000000 0.80481000000000 C ( 6f ) 0.08800000000000 0.75500000000000 0.42100000000000 I ( 6f )
0.21000000000000 0.21000000000000 0.21000000000000 H ( 2c ) 0.24500000000000 0 . 5 7 9 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 8 0 0 0 0 0 0 0 0 0 0 0 I ( 6f )
0.79000000000000 0.79000000000000 0.79000000000000 H ( 2c ) 0.42100000000000 0.08800000000000 0.75500000000000 I ( 6f )
0.18480000000000 0.67540000000000 0.34680000000000 H ( 6f ) 0 . 5 7 9 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 8 0 0 0 0 0 0 0 0 0 0 0 0.24500000000000 I ( 6f )
0.32460000000000 0.65320000000000 0.81520000000000 H ( 6f ) 0.75500000000000 0.42100000000000 0.08800000000000 I ( 6f )
0.34680000000000 0.18480000000000 0.67540000000000 H ( 6f )
0.65320000000000 0.81520000000000 0.32460000000000 H ( 6f ) PdAl: AB_hR26_148_b2f_a2f - CIF
0.67540000000000 0.34680000000000 0.18480000000000 H ( 6f )
0.81520000000000 0.32460000000000 0.65320000000000 H ( 6f )
# CIF f i l e

BiI3 (D05 ): AB3_hR8_148_c_f - CIF data_findsym−output

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a − p r i m e p a l l a d i u m aluminum ’
data_findsym−output _ c h e m i c a l _ f o r m u l a _ s u m ’ Pd Al ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_chemical_name_mineral ’ Bismuth t r i o d i d e ’ _publ_author_name
_ c h e m i c a l _ f o r m u l a _ s u m ’ Bi I3 ’ ’ T. Matkovi \ ’ { c } ’
’ K. S c h u b e r t ’
loop_ _journal_name_full
_publ_author_name ;
’ H. Br \ aekken ’ J o u r n a l o f t h e Less−Common M e t a l s
_journal_name_full ;
; _ j o u r n a l _ v o l u m e 55
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s _ j o u r n a l _ y e a r 1977
; _ j o u r n a l _ p a g e _ f i r s t 45
_ j o u r n a l _ v o l u m e 74 _ j o u r n a l _ p a g e _ l a s t 52
_ j o u r n a l _ y e a r 1930 _publ_Section_title
_ j o u r n a l _ p a g e _ f i r s t 67 ;
_ j o u r n a l _ p a g e _ l a s t 72 K r i s t a l l s t r u k t u r vo P d A l . r
_publ_Section_title ;
;
I X . Die K r i s t a l l s t r u k t u r d e r T r i j o d i d e von Arsen , Antimon und Wismut # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs /
; ,→ sm_lbs_978−3−540−70892−6_476

# Found i n S t r u k t u r b e r i c h t V o l . I I , p p . 25−27 _ a f l o w _ p r o t o ’ AB_hR26_148_b2f_a2f ’

_ a f l o w _ p a r a m s ’ a , c / a , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 ’
_ a f l o w _ p r o t o ’ AB3_hR8_148_c_f ’ _aflow_params_values ’ 15.659 , 0.335334312536 , 0.054 , 0.346 , 0.098 , 0.754 ,
_ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , y2 , z2 ’ ,→ 0 . 1 5 6 9 9 , 0 . 6 , 0 . 5 5 5 , 0 . 8 4 4 0 1 , 0 . 5 9 9 , 0 . 2 5 2 , 0 . 6 5 5 0 1 , 0 . 0 9 8 ’
_aflow_params_values ’ 7.49626 , 2.75900649124 , 0.33333 , 0.088 , 0.755 , 0.421 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_5 ’ _ a f l o w _ P e a r s o n ’ hR26 ’
_ a f l o w _ P e a r s o n ’ hR8 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 "
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 " _symmetry_space_group_name_H−M "R −3 :H"
_symmetry_space_group_name_H−M "R −3 :H" _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 148
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 148

714
_cell_length_a 15.65900 _ j o u r n a l _ y e a r 1984
_cell_length_b 15.65900 _ j o u r n a l _ p a g e _ f i r s t 176
_cell_length_c 5.25100 _ j o u r n a l _ p a g e _ l a s t 185
_cell_angle_alpha 90.00000 _publ_Section_title
_cell_angle_beta 90.00000 ;
_cell_angle_gamma 120.00000 C r y s t a l S t r u c t u r e o f I l m e n i t e ( FeTiO$_3$ ) a t h i g h t e m p e r a t u r e and h i g h
,→ p r e s s u r e
loop_ ;
_space_group_symop_id
_space_group_symop_operation_xyz # Found i n Wyckoff , V o l . I I , p p . 420
1 x,y,z
2 −y , x−y , z _ a f l o w _ p r o t o ’ AB3C_hR10_148_c_f_c ’
3 −x+y , − x , z _ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , x3 , y3 , z3 ’
4 −x , − y , − z _aflow_params_values ’ 5.0884 , 2.76815894977 , 0.35537 , 0.1464 , 0.22174 ,
5 y , − x+y , − z ,→ 0 . 5 6 2 4 9 , 0 . 9 5 0 9 5 ’
6 x−y , x , − z _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
7 x+1 / 3 , y+2 / 3 , z+2 / 3 _ a f l o w _ P e a r s o n ’ hR10 ’
8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 "
10 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 _symmetry_space_group_name_H−M "R −3 :H"
11 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 148
12 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
13 x+2 / 3 , y+1 / 3 , z+1 / 3 _cell_length_a 5.08840
14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 _cell_length_b 5.08840
15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 _cell_length_c 14.08550
16 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 _cell_angle_alpha 90.00000
17 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 _cell_angle_beta 90.00000
18 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 _cell_angle_gamma 120.00000

loop_ loop_
_atom_site_label _space_group_symop_id
_atom_site_type_symbol _space_group_symop_operation_xyz
_atom_site_symmetry_multiplicity 1 x,y,z
_atom_site_Wyckoff_label 2 −y , x−y , z
_atom_site_fract_x 3 −x+y , − x , z
_atom_site_fract_y 4 −x , − y , − z
_atom_site_fract_z 5 y , − x+y , − z
_atom_site_occupancy 6 x−y , x , − z
Pd1 Pd 3 a 0.00000 0.00000 0.00000 1.00000 7 x+1 / 3 , y+2 / 3 , z+2 / 3
Al1 Al 3 b 0.00000 0.00000 0.50000 1.00000 8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
Al2 Al 18 f 0 . 8 8 8 0 0 0 . 0 6 8 0 0 0 . 1 6 6 0 0 1.00000 9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
Al3 Al 18 f 0 . 5 8 3 6 7 0 . 5 7 0 3 3 0 . 1 7 0 3 3 1.00000 10 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
Pd2 Pd 18 f 0 . 2 2 2 3 3 0 . 7 3 3 6 7 0 . 3 3 2 6 7 1.00000 11 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
Pd3 Pd 18 f 0 . 2 5 0 3 3 − 0 . 0 9 6 3 3 0 . 0 0 1 6 7 1.00000 12 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
13 x+2 / 3 , y+1 / 3 , z+1 / 3
PdAl: AB_hR26_148_b2f_a2f - POSCAR 14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
16 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
AB_hR26_148_b2f_a2f & a , c / a , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 , x6 , y6 , z6 −−p a r a m s
17 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
,→ =1 5 . 6 5 9 , 0 . 3 3 5 3 3 4 3 1 2 5 3 6 , 0 . 0 5 4 , 0 . 3 4 6 , 0 . 0 9 8 , 0 . 7 5 4 , 0 . 1 5 6 9 9 , 0 . 6 ,
18 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
,→ 0 . 5 5 5 , 0 . 8 4 4 0 1 , 0 . 5 9 9 , 0 . 2 5 2 , 0 . 6 5 5 0 1 , 0 . 0 9 8 & R(− 3 ) C_{ 3 i }^ 2 #
,→ 148 ( a b f ^ 4 ) & hR26 & & PdAl & b e t a ’ & T . M a t k o v i \ ’ { c } and K.
loop_
,→ S c h u b e r t , J . L e s s Common M e t a l s 55 , 45−52 ( 1977 )
_atom_site_label
1.0000000000000000
_atom_site_type_symbol
7 . 8 2 9 5 0 0 0 0 0 0 0 0 0 0 −4 . 5 2 0 3 6 3 9 3 2 6 2 0 1 8 1.75033333333333
_atom_site_symmetry_multiplicity
0.00000000000000 9.04072786524035 1.75033333333333
_atom_site_Wyckoff_label
−7 . 8 2 9 5 0 0 0 0 0 0 0 0 0 0 −4 . 5 2 0 3 6 3 9 3 2 6 2 0 1 8 1.75033333333333
_atom_site_fract_x
Al Pd
_atom_site_fract_y
13 13
_atom_site_fract_z
Direct
_atom_site_occupancy
0.50000000000000 0.50000000000000 0.50000000000000 Al ( 1b )
Fe1 Fe 6 c 0.00000 0.00000 0.35537 1.00000
0.05400000000000 0.34600000000000 0.09800000000000 Al ( 6f )
Ti1 Ti 6 c 0.00000 0.00000 0.14640 1.00000
−0 . 0 5 4 0 0 0 0 0 0 0 0 0 0 0 0 . 6 5 4 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 Al ( 6f )
O1 O 18 f − 0 . 0 2 3 3 2 0 . 2 9 4 1 1 0 . 2 4 5 0 6 1 . 0 0 0 0 0
0.09800000000000 0.05400000000000 0.34600000000000 Al ( 6f )
−0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 4 0 0 0 0 0 0 0 0 0 0 0 0.65400000000000 Al ( 6f )
0.34600000000000 0.09800000000000 0.05400000000000 Al ( 6f ) Ilmenite (FeTiO3 ): AB3C_hR10_148_c_f_c - POSCAR
0 . 6 5 4 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 4 0 0 0 0 0 0 0 0 0 0 0 Al ( 6f )
−0 . 1 5 7 0 0 0 0 0 0 0 0 0 0 0 0.40000000000000 0.24600000000000 Al ( 6f ) AB3C_hR10_148_c_f_c & a , c / a , x1 , x2 , x3 , y3 , z3 −−p a r a m s=5 . 0 8 8 4 , 2 . 7 6 8 1 5 8 9 4 9 7 7
0.15700000000000 0.60000000000000 0.75400000000000 Al ( 6f ) ,→ , 0 . 3 5 5 3 7 , 0 . 1 4 6 4 , 0 . 2 2 1 7 4 , 0 . 5 6 2 4 9 , 0 . 9 5 0 9 5 & R(− 3 ) C_{ 3 i }^ 2 #
0 . 2 4 6 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 5 7 0 0 0 0 0 0 0 0 0 0 0 0.40000000000000 Al ( 6f ) ,→ 148 ( c ^ 2 f ) & hR10 & & FeTiO3 & I l m e n i t e & B. A. W e c h s l e r and C.
0.40000000000000 0 . 2 4 6 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 5 7 0 0 0 0 0 0 0 0 0 0 0 Al ( 6f ) ,→ T . P r e w i t t , Am. M i n e r a l . 69 , 176−185 ( 1984 )
0.60000000000000 0.75400000000000 0.15700000000000 Al ( 6f ) 1.0000000000000000
0.75400000000000 0.15700000000000 0.60000000000000 Al ( 6f ) 2 . 5 4 4 2 0 0 0 0 0 0 0 0 0 0 −1 . 4 6 8 8 9 4 5 5 4 8 7 2 0 0 4.69516666666700
0.00000000000000 0.00000000000000 0.00000000000000 Pd ( 1a ) 0.00000000000000 2.93778910974400 4.69516666666700
0.15600000000000 0.40100000000000 0.44500000000000 Pd ( 6f ) −2 . 5 4 4 2 0 0 0 0 0 0 0 0 0 0 −1 . 4 6 8 8 9 4 5 5 4 8 7 2 0 0 4.69516666666700
0.40100000000000 0.44500000000000 0.15600000000000 Pd ( 6f ) Fe O Ti
0.44500000000000 0.15600000000000 0.40100000000000 Pd ( 6f ) 2 6 2
0.55500000000000 0.84400000000000 0.59900000000000 Pd ( 6f ) Direct
0.59900000000000 0.55500000000000 0.84400000000000 Pd ( 6f ) 0.35537000000000 0.35537000000000 0.35537000000000 Fe ( 2c )
0.84400000000000 0.59900000000000 0.55500000000000 Pd ( 6f ) 0.64463000000000 0.64463000000000 0.64463000000000 Fe ( 2c )
0.09800000000000 0.25200000000000 0.65500000000000 Pd ( 6f ) −0 . 0 4 9 0 5 0 0 0 0 0 0 0 0 0 0.22174000000000 0.56249000000000 O ( 6f )
−0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 0.74800000000000 0.34500000000000 Pd ( 6f ) 0.04905000000000 0.77826000000000 0.43751000000000 O ( 6f )
0.25200000000000 0.65500000000000 0.09800000000000 Pd ( 6f ) 0.22174000000000 0 . 5 6 2 4 9 0 0 0 0 0 0 0 0 0 −0 . 0 4 9 0 5 0 0 0 0 0 0 0 0 0 O ( 6f )
0 . 3 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 0.74800000000000 Pd ( 6f ) 0.43751000000000 0.04905000000000 0.77826000000000 O ( 6f )
0.65500000000000 0.09800000000000 0.25200000000000 Pd ( 6f ) 0 . 5 6 2 4 9 0 0 0 0 0 0 0 0 0 −0 . 0 4 9 0 5 0 0 0 0 0 0 0 0 0 0.22174000000000 O ( 6f )
0.74800000000000 0 . 3 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 Pd ( 6f ) 0.77826000000000 0.43751000000000 0.04905000000000 O ( 6f )
0.14640000000000 0.14640000000000 0.14640000000000 Ti ( 2c )
Ilmenite (FeTiO3 ): AB3C_hR10_148_c_f_c - CIF 0.85360000000000 0.85360000000000 0.85360000000000 Ti ( 2c )

# CIF f i l e Original Fe2 P (C22): A2B_hP9_150_ef_bd - CIF

data_findsym−output # CIF f i l e
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_chemical_name_mineral ’ Ilmenite ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe T i O3 ’
_chemical_name_mineral ’ ’
loop_ _ c h e m i c a l _ f o r m u l a _ s u m ’ Fe2 P ’
_publ_author_name
’ B a r r y A. W e c h s l e r ’ loop_
’ Charles T. Prewitt ’ _publ_author_name
_journal_name_full ’ S t e r l i n g B. H e n d r i c k s ’
; ’ P e t e r R. K o s t i n g ’
American M i n e r a l o g i s t _journal_name_full
; ;
_ j o u r n a l _ v o l u m e 69 Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s

715
; _ a f l o w _ p r o t o ’ A3B_hP24_151_3c_2a ’
_ j o u r n a l _ v o l u m e 74 _ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 ’
_ j o u r n a l _ y e a r 1930 _aflow_params_values ’ 6.017 , 2.87518697025 , 0.8889 , 0.5556 , 0.8889 , 0.1111 ,
_ j o u r n a l _ p a g e _ f i r s t 511 ,→ 0 . 0 7 3 1 , 0 . 5 5 5 6 , 0 . 4 4 4 4 , 0 . 0 7 3 1 , 0 . 2 2 2 2 , 0 . 7 7 7 7 8 , 0 . 0 7 3 1 ’
_ j o u r n a l _ p a g e _ l a s t 533 _ a f l o w _ S t r u k t u r b e r i c h t ’ D0_4 ’
_publ_Section_title _ a f l o w _ P e a r s o n ’ hP24 ’
;
The C r y s t a l S t r u c t u r e o f Fe$_2$P , Fe$_2$N , Fe$_3$N and FeB _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 31 2c ( 0 0 1 ) "
; _symmetry_space_group_name_H−M " P 31 1 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 151
# Found i n S t r u k t u r b e r i c h t , V o l . I I , p p . 15
_cell_length_a 6.01700
_ a f l o w _ p r o t o ’ A2B_hP9_150_ef_bd ’ _cell_length_b 6.01700
_ a f l o w _ p a r a m s ’ a , c / a , z2 , x3 , x4 ’ _cell_length_c 17.30000
_aflow_params_values ’ 5.85 , 0.589743589744 , 0.875 , 0.26 , 0.6 ’ _cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ C22 ’ _cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ hP9 ’ _cell_angle_gamma 120.00000

_symmetry_space_group_name_Hall "P 3 2" loop_

_symmetry_space_group_name_H−M " P 3 2 1 " _space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 150 _space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 5.85000 2 −y , x−y , z+1 / 3
_cell_length_b 5.85000 3 −x+y , − x , z+2 / 3
_cell_length_c 3.45000 4 x , x−y , − z
_cell_angle_alpha 90.00000 5 −x+y , y , − z+1 / 3
_cell_angle_beta 90.00000 6 −y , − x , − z+2 / 3
_cell_angle_gamma 120.00000
loop_
loop_ _atom_site_label
_space_group_symop_id _atom_site_type_symbol
_space_group_symop_operation_xyz _atom_site_symmetry_multiplicity
1 x,y,z _atom_site_Wyckoff_label
2 −y , x−y , z _atom_site_fract_x
3 −x+y , − x , z _atom_site_fract_y
4 x−y , − y , − z _atom_site_fract_z
5 y , x ,− z _atom_site_occupancy
6 −x , − x+y , − z Cr1 Cr 3 a 0.88890 0.11110 0.33333 1.00000
Cr2 Cr 3 a 0.55560 0.44440 0.33333 1.00000
loop_ Cl1 Cl 6 c 0.88890 0.11110 0.07310 1.00000
_atom_site_label Cl2 Cl 6 c 0.55560 0.44440 0.07310 1.00000
_atom_site_type_symbol Cl3 Cl 6 c 0.22220 0.77778 0.07310 1.00000
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label CrCl3 (D04 ): A3B_hP24_151_3c_2a - POSCAR
_atom_site_fract_x
_atom_site_fract_y
A3B_hP24_151_3c_2a & a , c / a , x1 , x2 , x3 , y3 , z3 , x4 , y4 , z4 , x5 , y5 , z5 −−p a r a m s=
_atom_site_fract_z
,→ 6 . 0 1 7 , 2 . 8 7 5 1 8 6 9 7 0 2 5 , 0 . 8 8 8 9 , 0 . 5 5 5 6 , 0 . 8 8 8 9 , 0 . 1 1 1 1 , 0 . 0 7 3 1 , 0 . 5 5 5 6 ,
_atom_site_occupancy
,→ 0 . 4 4 4 4 , 0 . 0 7 3 1 , 0 . 2 2 2 2 , 0 . 7 7 7 7 8 , 0 . 0 7 3 1 & P3_112 D_3^ 3 # 151 ( a ^
P1 P 1 b 0.00000 0.00000 0.50000 1.00000
,→ 2c ^ 3 ) & hP24 & D0_4 & CrCl3 & & N. Wooster , Z e i t s c h r i f t f \ " { u } r
P2 P 2 d 0.33333 0.66667 0.87500 1.00000
,→ K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s 74 , 363−374 ( 1930 )
Fe1 Fe 3 e 0.26000 0.00000 0.00000 1.00000
1.0000000000000000
Fe2 Fe 3 f 0.60000 0.00000 0.50000 1.00000
3 . 0 0 8 5 0 0 0 0 0 0 0 0 0 0 −5 . 2 1 0 8 7 4 8 5 4 5 7 0 9 7 0.00000000000000
3.00850000000000 5.21087485457097 0.00000000000000
Original Fe2 P (C22): A2B_hP9_150_ef_bd - POSCAR 0.00000000000000 0.00000000000000 17.30000000000000
Cl Cr
A2B_hP9_150_ef_bd & a , c / a , z2 , x3 , x4 −−p a r a m s=5 . 8 5 , 0 . 5 8 9 7 4 3 5 8 9 7 4 4 , 0 . 8 7 5 , 18 6
,→ 0 . 2 6 , 0 . 6 & P321 D_3^ 2 # 150 ( b d e f ) & hP9 & C22 & Fe2P & Direct
,→ i n c o r r e c t b u t h i s t o r i c a l s t r u c t u r e & S . B. H e n d r i c k s and P . R. 0.22220000000000 0.11110000000000 0.26023333333333 Cl ( 6c )
,→ K o s t i n g , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e − C r y s t a l l i n e 0.22220000000000 0.11110000000000 0.73976666666667 Cl ( 6c )
,→ M a t e r i a l s 74 , 511−533 ( 1930 ) 0.88890000000000 0.11110000000000 0.07310000000000 Cl ( 6c )
1.0000000000000000 0.88890000000000 0.11110000000000 0.59356666666667 Cl ( 6c )
2 . 9 2 5 0 0 0 0 0 0 0 0 0 0 0 −5 . 0 6 6 2 4 8 6 1 2 1 3 8 9 7 0.00000000000000 0.88890000000000 0 . 7 7 7 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 3 1 0 0 0 0 0 0 0 0 0 0 Cl ( 6c )
2.92500000000000 5.06624861213897 0.00000000000000 0.88890000000000 0.77780000000000 0.40643333333333 Cl ( 6c )
0.00000000000000 0.00000000000000 3.45000000000000 0.55560000000000 0 . 1 1 1 2 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 3 1 0 0 0 0 0 0 0 0 0 0 Cl ( 6c )
Fe P 0.55560000000000 0.11120000000000 0.40643333333333 Cl ( 6c )
6 3 0.55560000000000 0.44440000000000 0.07310000000000 Cl ( 6c )
Direct 0.55560000000000 0.44440000000000 0.59356666666667 Cl ( 6c )
0.00000000000000 0.26000000000000 0.00000000000000 Fe ( 3e ) 0.88880000000000 0.44440000000000 0.26023333333333 Cl ( 6c )
0.26000000000000 0.00000000000000 0.00000000000000 Fe ( 3e ) 0.88880000000000 0.44440000000000 0.73976666666667 Cl ( 6c )
0.74000000000000 0.74000000000000 0.00000000000000 Fe ( 3e ) 0.22220000000000 0 . 4 4 4 4 2 0 0 0 0 0 0 0 0 0 −0 . 0 7 3 1 0 0 0 0 0 0 0 0 0 0 Cl ( 6c )
0.00000000000000 0.60000000000000 0.50000000000000 Fe ( 3f ) 0.22220000000000 0.77778000000000 0.07310000000000 Cl ( 6c )
0.40000000000000 0.40000000000000 0.50000000000000 Fe ( 3f ) 0.22222000000000 0.44442000000000 0.40643333333333 Cl ( 6c )
0.60000000000000 0.00000000000000 0.50000000000000 Fe ( 3f ) 0.22222000000000 0.77780000000000 0.59356666666667 Cl ( 6c )
0.00000000000000 0.00000000000000 0.50000000000000 P ( 1b ) 0.55558000000000 0.77778000000000 0.26023333333333 Cl ( 6c )
0.33333333333333 0 . 6 6 6 6 6 6 6 6 6 6 6 6 6 7 −0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 P ( 2d ) 0.55558000000000 0.77780000000000 0.73976666666667 Cl ( 6c )
0.66666666666667 0.33333333333333 0.12500000000000 P ( 2d ) 0.22220000000000 0.11110000000000 0.00000000000000 Cr ( 3a )
0.88890000000000 0.11110000000000 0.33333333333333 Cr ( 3a )
CrCl3 (D04 ): A3B_hP24_151_3c_2a - CIF 0.88890000000000 0.77780000000000 0.66666666666667 Cr ( 3a )
0.55560000000000 0.11120000000000 0.66666666666667 Cr ( 3a )
0.55560000000000 0.44440000000000 0.33333333333333 Cr ( 3a )
# CIF f i l e
0.88880000000000 0.44440000000000 0.00000000000000 Cr ( 3a )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM α-Quartz (low Quartz): A2B_hP9_152_c_a - CIF

_ c h e m i c a l _ n a m e _ m i n e r a l ’ Chromium t r i c h l o r i d e ’ # CIF f i l e
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Cl3 ’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ Nora Wooster ’ _chemical_name_mineral ’ quartz ( alpha ) ’
_journal_name_full _ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’
;
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s loop_
; _publ_author_name
_ j o u r n a l _ v o l u m e 74 ’ R. M. Hazen ’
_ j o u r n a l _ y e a r 1930 ’ L . W. F i n g e r ’
_ j o u r n a l _ p a g e _ f i r s t 363 ’ R. J . Hemley ’
_ j o u r n a l _ p a g e _ l a s t 374 ’ H. K. Mao ’
_publ_Section_title _journal_name_full
; ;
The S t r u c t u r e o f Chromium T r i c h l o r i d e CrCl$_3$ S o l i d S t a t e Communications
; ;
_ j o u r n a l _ v o l u m e 72
# Found i n AMS D a t a b a s e _ j o u r n a l _ y e a r 1989
_ j o u r n a l _ p a g e _ f i r s t 507

716
_ j o u r n a l _ p a g e _ l a s t 511 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 31 2 "
_publ_Section_title _symmetry_space_group_name_H−M " P 31 2 1 "
; _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 152
H i g h − p r e s s u r e c r y s t a l c h e m i s t r y and a m o r p h i z a t i o n o f $ \ a l p h a $ − q u a r t z
; _cell_length_a 4.36620
_cell_length_b 4.36620
# Found i n AMS D a t a b a s e _cell_length_c 4.95360
_cell_angle_alpha 90.00000
_ a f l o w _ p r o t o ’ A2B_hP9_152_c_a ’ _cell_angle_beta 90.00000
_ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , y2 , z2 ’ _cell_angle_gamma 120.00000
_aflow_params_values ’ 4.914 , 1.10012210012 , 0.4699 , 0.413 , 0.2668 , 0.214 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ loop_
_ a f l o w _ P e a r s o n ’ hP9 ’ _space_group_symop_id
_space_group_symop_operation_xyz
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 31 2 " 1 x,y,z
_symmetry_space_group_name_H−M " P 31 2 1 " 2 −y , x−y , z+1 / 3
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 152 3 −x+y , − x , z+2 / 3
4 x−y , − y , − z+2 / 3
_cell_length_a 4.91400 5 y , x ,− z
_cell_length_b 4.91400 6 −x , − x+y , − z+1 / 3
_cell_length_c 5.40600
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.00000 _atom_site_label
_cell_angle_gamma 120.00000 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_space_group_symop_id _atom_site_fract_x
_space_group_symop_operation_xyz _atom_site_fract_y
1 x,y,z _atom_site_fract_z
2 −y , x−y , z+1 / 3 _atom_site_occupancy
3 −x+y , − x , z+2 / 3 Se1 Se 3 a 0.22540 0.00000 0.33333 1.00000
4 x−y , − y , − z+2 / 3
5 y , x ,− z γ-Se (A8): A_hP3_152_a - POSCAR
6 −x , − x+y , − z+1 / 3
A_hP3_152_a & a , c / a , x1 −−p a r a m s=4 . 3 6 6 2 , 1 . 1 3 4 5 3 3 4 6 1 5 9 , 0 . 2 2 5 4 & P3_121
loop_
,→ D_3^ 4 # 152 ( a ) & hP3 & A8 & Se & gamma & P . C h e r i n and P . Unger
_atom_site_label
,→ , I n o r g . Chem. 6 , 1589−1591 ( 1967 )
_atom_site_type_symbol
1.0000000000000000
_atom_site_symmetry_multiplicity
2 . 1 8 3 1 0 0 0 0 0 0 0 0 0 0 −3 . 7 8 1 2 4 0 1 1 8 0 0 4 0 0 0.00000000000000
_atom_site_Wyckoff_label
2.18310000000000 3.78124011800400 0.00000000000000
_atom_site_fract_x
0.00000000000000 0.00000000000000 4.95360000000000
_atom_site_fract_y
Se
_atom_site_fract_z
3
_atom_site_occupancy
Direct
Si1 Si 3 a 0.46990 0.00000 0.33333 1.00000
0.00000000000000 0.22540000000000 0.66666666666667 Se ( 3a )
O1 O 6 c 0.41300 0.26680 0.21400 1.00000
0.22540000000000 0.00000000000000 0.33333333333333 Se ( 3a )
0.77460000000000 0.77460000000000 0.00000000000000 Se ( 3a )
α-Quartz (low Quartz): A2B_hP9_152_c_a - POSCAR
Cinnabar (B9): AB_hP6_154_a_b - CIF
A2B_hP9_152_c_a & a , c / a , x1 , x2 , y2 , z2 −−p a r a m s=4 . 9 1 4 , 1 . 1 0 0 1 2 2 1 0 0 1 2 , 0 . 4 6 9 9 ,
,→ 0 . 4 1 3 , 0 . 2 6 6 8 , 0 . 2 1 4 & P3_121 D_3^ 4 # 152 ( a c ) & hP9 & & SiO2 &
# CIF f i l e
,→ a l p h a q u a r t z & R. M. Hazen , L . W. F i n g e r , R. J . Hemley and H.
,→ K. Mao , S o l i d S t a t e Comm. 72 , 507−511 ( 1989 )
data_findsym−output
1.0000000000000000
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
2 . 4 5 7 0 0 0 0 0 0 0 0 0 0 0 −4 . 2 5 5 6 4 8 8 3 4 1 9 7 0 0 0.00000000000000
2.45700000000000 4.25564883419700 0.00000000000000
_chemical_name_mineral ’ Cinnabar ’
0.00000000000000 0.00000000000000 5.40600000000000
_ c h e m i c a l _ f o r m u l a _ s u m ’Hg S ’
O Si
6 3
loop_
Direct
_publ_author_name
0.14620000000000 0.73320000000000 0.45266666666700 O ( 6c )
’ P . Auvray ’
0.26680000000000 0.41300000000000 0.78600000000000 O ( 6c )
’ F . Genet ’
0.41300000000000 0.26680000000000 0.21400000000000 O ( 6c )
_journal_name_full
0.58700000000000 0.85380000000000 0.11933333333300 O ( 6c )
;
0.73320000000000 0.14620000000000 0.54733333333300 O ( 6c )
B u l l e t i n de l a S o c i e t e F r a n c a i s e de M i n e r a l o g i e e t de C r i s t a l l o g r a p h i e
0.85380000000000 0.58700000000000 0.88066666666700 O ( 6c )
;
0.00000000000000 0.46990000000000 0.66666666666700 Si ( 3a )
_ j o u r n a l _ v o l u m e 96
0.46990000000000 0.00000000000000 0.33333333333300 Si ( 3a )
_ j o u r n a l _ y e a r 1973
0.53010000000000 0.53010000000000 0.00000000000000 Si ( 3a )
_ j o u r n a l _ p a g e _ f i r s t 218
_ j o u r n a l _ p a g e _ l a s t 219
γ-Se (A8): A_hP3_152_a - CIF _publ_Section_title
;
# CIF f i l e A f f i n e m e n t de l a s t r u c t u r e c r i s t a l l i n e du c i n a b r e $ \ alpha$−HgS
;
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM # Found i n AMS D a t a b a s e

_chemical_name_mineral ’ a l p h a Selenium ’ _ a f l o w _ p r o t o ’ AB_hP6_154_a_b ’

_ c h e m i c a l _ f o r m u l a _ s u m ’ Se ’ _ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 ’
_aflow_params_values ’ 4.145 , 2.29095295537 , 0.7198 , 0.4889 ’
loop_ _ a f l o w _ S t r u k t u r b e r i c h t ’B9 ’
_publ_author_name _ a f l o w _ P e a r s o n ’ hP6 ’
’ Paul Cherin ’
’ P h y l l i s Unger ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 32 2 "
_journal_name_full _symmetry_space_group_name_H−M " P 32 2 1 "
; _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 154
Inorganic Chemistry
; _cell_length_a 4.14500
_journal_volume 6 _cell_length_b 4.14500
_ j o u r n a l _ y e a r 1967 _cell_length_c 9.49600
_ j o u r n a l _ p a g e _ f i r s t 1589 _cell_angle_alpha 90.00000
_ j o u r n a l _ p a g e _ l a s t 1591 _cell_angle_beta 90.00000
_publ_Section_title _cell_angle_gamma 120.00000
;
The c r y s t a l s t r u c t u r e o f t r i g o n a l s e l e n i u m loop_
; _space_group_symop_id
_space_group_symop_operation_xyz
# Found i n Donohue , p p . 370−372 1 x,y,z
2 −y , x−y , z+2 / 3
_ a f l o w _ p r o t o ’ A_hP3_152_a ’ 3 −x+y , − x , z+1 / 3
_ a f l o w _ p a r a m s ’ a , c / a , x1 ’ 4 x−y , − y , − z+1 / 3
_aflow_params_values ’ 4.3662 , 1.13453346159 , 0.2254 ’ 5 y , x ,− z
_ a f l o w _ S t r u k t u r b e r i c h t ’A8 ’ 6 −x , − x+y , − z+2 / 3
_ a f l o w _ P e a r s o n ’ hP3 ’
loop_

717
_atom_site_label _atom_site_fract_y
_atom_site_type_symbol _atom_site_fract_z
_atom_site_symmetry_multiplicity _atom_site_occupancy
_atom_site_Wyckoff_label Al1 Al 6 c 0.00000 0.00000 0.23700 1.00000
_atom_site_fract_x F1 F 9 d 0.43000 0.00000 0.00000 1.00000
_atom_site_fract_y F2 F 9 e 0.57000 0.00000 0.50000 1.00000
_atom_site_fract_z
_atom_site_occupancy AlF3 (D014 ) : AB3_hR8_155_c_de - POSCAR
Hg1 Hg 3 a 0.71980 0.00000 0.66667 1.00000
S1 S 3 b 0.48890 0.00000 0.16667 1.00000 AB3_hR8_155_c_de & a , c / a , x1 , y2 , y3 −−p a r a m s=4 . 9 1 6 0 8 , 2 . 5 3 3 4 1 4 8 3 4 5 8 , 0 . 2 3 7 ,
,→ 0 . 4 3 , 0 . 0 7 & R32 D_3^ 7 # 155 ( c d e ) & hR8 & D0_{ 14 } & AlF3 &
Cinnabar (B9): AB_hP6_154_a_b - POSCAR ,→ & J . K e t e l a a r , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e −
,→ C r y s t a l l i n e M a t e r i a l s 85 , 119−131 ( 1933 )
AB_hP6_154_a_b & a , c / a , x1 , x2 −−p a r a m s=4 . 1 4 5 , 2 . 2 9 0 9 5 2 9 5 5 3 7 , 0 . 7 1 9 8 , 0 . 4 8 8 9 1.0000000000000000
,→ & P3_221 D_3^ 6 # 154 ( ab ) & hP6 & B9 & HgS & C i n n a b a r & P . 2 . 4 5 8 0 4 1 9 9 8 5 5 8 6 7 −1 . 4 1 9 1 5 1 2 0 9 5 4 7 2 5 4.15149134381397
,→ Auvray and F . Genet , B u l l . S o c . f r . M i n e Ì A˛ r a l . C r y s t a l l o g r . 96 , 0.00000000000000 2.83830241909450 4.15149134381397
,→ 218−219 ( 1973 ) −2 . 4 5 8 0 4 1 9 9 8 5 5 8 6 7 −1 . 4 1 9 1 5 1 2 0 9 5 4 7 2 5 4.15149134381397
1.0000000000000000 Al F
2 . 0 7 2 5 0 0 0 0 0 0 0 0 0 0 −3 . 5 8 9 6 7 5 2 9 8 6 8 6 0 0 0.00000000000000 2 6
2.07250000000000 3.58967529868600 0.00000000000000 Direct
0.00000000000000 0.00000000000000 9.49600000000000 0.23700000000000 0.23700000000000 0.23700000000000 Al ( 2c )
Hg S 0.76300000000000 0.76300000000000 0.76300000000000 Al ( 2c )
3 3 0.00000000000000 0.43000000000000 0.57000000000000 F ( 3d )
Direct 0.43000000000000 0 . 5 7 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 F ( 3d )
0.00000000000000 0.71980000000000 0.33333333333333 Hg ( 3a ) 0.57000000000000 0.00000000000000 0.43000000000000 F ( 3d )
0.28020000000000 0.28020000000000 0.00000000000000 Hg ( 3a ) 0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 F ( 3e )
0.71980000000000 0.00000000000000 0.66666666666667 Hg ( 3a ) −0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.07000000000000 F ( 3e )
0.00000000000000 0.48890000000000 0.83333333333333 S ( 3b ) 0.50000000000000 0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 0 0 0 0 0 0 0 0 0 0 0 0 F ( 3e )
0.48890000000000 0.00000000000000 0.16666666666667 S ( 3b )
0.51110000000000 0.51110000000000 0.50000000000000 S ( 3b ) Hazelwoodite (Ni3 S2 , D5e ) : A3B2_hR5_155_e_c - CIF

AlF3 (D014 ) : AB3_hR8_155_c_de - CIF # CIF f i l e

# CIF f i l e data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _chemical_name_mineral ’ Hazelwoodite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ni3 S2 ’
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al F3 ’ loop_
_publ_author_name
loop_ ’ J o h n B. P a r i s e ’
_publ_author_name _journal_name_full
’ J . A. A. K e t e l a a r ’ ;
_journal_name_full Acta C r y s t a l l o g r a p h i c a B
; ;
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s _ j o u r n a l _ v o l u m e 36
; _ j o u r n a l _ y e a r 1980
_ j o u r n a l _ v o l u m e 85 _ j o u r n a l _ p a g e _ f i r s t 1179
_ j o u r n a l _ y e a r 1933 _ j o u r n a l _ p a g e _ l a s t 1180
_ j o u r n a l _ p a g e _ f i r s t 119 _publ_Section_title
_ j o u r n a l _ p a g e _ l a s t 131 ;
_publ_Section_title S t r u c t u r e o f H a z e l w o o d i t e ( Ni$_3$S$_2$
; ;
Die K r i s t a l l s t r u k t u r d e r A l u m i n i u m h a l o g e n i d e : I . Die K r i s t a l l s t r u k t u r
,→ von AlF$_3$ _ a f l o w _ p r o t o ’ A3B2_hR5_155_e_c ’
; _ a f l o w _ p a r a m s ’ a , c / a , x1 , y2 ’
_aflow_params_values ’ 5.73296 , 1.24097324942 , 0.2521 , 0.2449 ’
# Found i n AMS D a t a b a s e _ a f l o w _ S t r u k t u r b e r i c h t ’ D5_e ’
_ a f l o w _ P e a r s o n ’ hR5 ’
_ a f l o w _ p r o t o ’ AB3_hR8_155_c_de ’
_ a f l o w _ p a r a m s ’ a , c / a , x1 , y2 , y3 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "R 3 2 "
_aflow_params_values ’ 4.91608 , 2.53341483458 , 0.237 , 0.43 , 0.07 ’ _symmetry_space_group_name_H−M "R 32 :H"
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_14 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 155
_ a f l o w _ P e a r s o n ’ hR8 ’
_cell_length_a 5.73296
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "R 3 2 " _cell_length_b 5.73296
_symmetry_space_group_name_H−M "R 32 :H" _cell_length_c 7.11445
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 155 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_length_a 4.91608 _cell_angle_gamma 120.00000
_cell_length_b 4.91608
_cell_length_c 12.45447 loop_
_cell_angle_alpha 90.00000 _space_group_symop_id
_cell_angle_beta 90.00000 _space_group_symop_operation_xyz
_cell_angle_gamma 120.00000 1 x,y,z
2 −y , x−y , z
loop_ 3 −x+y , − x , z
_space_group_symop_id 4 y , x ,− z
_space_group_symop_operation_xyz 5 −x , − x+y , − z
1 x,y,z 6 x−y , − y , − z
2 −y , x−y , z 7 x+1 / 3 , y+2 / 3 , z+2 / 3
3 −x+y , − x , z 8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
4 y , x ,− z 9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
5 −x , − x+y , − z 10 y+1 / 3 , x+2 / 3 , − z+2 / 3
6 x−y , − y , − z 11 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
7 x+1 / 3 , y+2 / 3 , z+2 / 3 12 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 13 x+2 / 3 , y+1 / 3 , z+1 / 3
9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
10 y+1 / 3 , x+2 / 3 , − z+2 / 3 15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
11 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 16 y+2 / 3 , x+1 / 3 , − z+1 / 3
12 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 17 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
13 x+2 / 3 , y+1 / 3 , z+1 / 3 18 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 loop_
16 y+2 / 3 , x+1 / 3 , − z+1 / 3 _atom_site_label
17 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 _atom_site_type_symbol
18 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_ _atom_site_fract_x
_atom_site_label _atom_site_fract_y
_atom_site_type_symbol _atom_site_fract_z
_atom_site_symmetry_multiplicity _atom_site_occupancy
_atom_site_Wyckoff_label S1 S 6 c 0.00000 0.00000 0.25210 1.00000
_atom_site_fract_x Ni1 Ni 9 e 0.74490 0.00000 0.50000 1.00000

718
Hazelwoodite (Ni3 S2 , D5e ) : A3B2_hR5_155_e_c - POSCAR 1.0000000000000000
4 . 8 0 9 5 0 0 0 0 0 0 0 0 0 0 −2 . 7 7 6 7 6 6 1 1 9 6 6 8 0 0 1.04996666666700
A3B2_hR5_155_e_c & a , c / a , x1 , y2 −−p a r a m s=5 . 7 3 2 9 6 , 1 . 2 4 0 9 7 3 2 4 9 4 2 , 0 . 2 5 2 1 , 0.00000000000000 5.55353223933500 1.04996666666700
,→ 0 . 2 4 4 9 & R32 D_3^ 7 # 155 ( c e ) & hR5 & D5_e & Ni3S2 & −4 . 8 0 9 5 0 0 0 0 0 0 0 0 0 0 −2 . 7 7 6 7 6 6 1 1 9 6 6 8 0 0 1.04996666666700
,→ H a z e l w o o d i t e & J . B. P a r i s e , A c t a C r y s t . B 36 , 1179−1180 ( 1980 ) Ni Si
1.0000000000000000 3 3
2 . 8 6 6 4 8 0 9 7 6 6 6 4 3 8 −1 . 6 5 4 9 6 3 5 6 3 5 0 4 1 2 2.37148427232714 Direct
0.00000000000000 3.30992712700824 2.37148427232714 0.00019000000000 0.00019000000000 0.26362000000000 Ni ( 3b )
−2 . 8 6 6 4 8 0 9 7 6 6 6 4 3 8 −1 . 6 5 4 9 6 3 5 6 3 5 0 4 1 2 2.37148427232714 0.00019000000000 0.26362000000000 0.00019000000000 Ni ( 3b )
Ni S 0.26362000000000 0.00019000000000 0.00019000000000 Ni ( 3b )
3 2 0.39160000000000 0.72880000000000 0.72880000000000 S ( 3b )
Direct 0.72880000000000 0.39160000000000 0.72880000000000 S ( 3b )
0.24490000000000 0.75510000000000 0.50000000000000 Ni ( 3e ) 0.72880000000000 0.72880000000000 0.39160000000000 S ( 3b )
0.50000000000000 0.24490000000000 0.75510000000000 Ni ( 3e )
0.75510000000000 0.50000000000000 0.24490000000000 Ni ( 3e ) Moissanite 9R: AB_hR6_160_3a_3a - CIF
0.25210000000000 0.25210000000000 0.25210000000000 S ( 2c )
0.74790000000000 0.74790000000000 0.74790000000000 S ( 2c ) # CIF f i l e

Millerite (NiS, B13): AB_hR6_160_b_b - CIF data_findsym−output

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_ c h e m i c a l _ n a m e _ m i n e r a l ’ M o i s s a n i t e 9R ’
data_findsym−output _ c h e m i c a l _ f o r m u l a _ s u m ’C Si ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_chemical_name_mineral ’ M i l l e r i t e ’ _publ_author_name
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ni S ’ ’ M i c h a e l J . Mehl ’
_journal_name_full
loop_ ;
_publ_author_name None
’ V. Rajamani ’ ;
’ C. T . P r e w i t t ’ _journal_volume 0
_journal_name_full _ j o u r n a l _ y e a r 2001
; _journal_page_first 0
Canadian M i n e r a l o g i s t _journal_page_last 0
; _publ_Section_title
_ j o u r n a l _ v o l u m e 12 ;
_ j o u r n a l _ y e a r 1974 H y p o t h e t i c a l SiO2 S t r u c t u r e w i t h 9R s t a c k i n g
_ j o u r n a l _ p a g e _ f i r s t 253 ;
_ j o u r n a l _ p a g e _ l a s t 257
_publ_Section_title _ a f l o w _ p r o t o ’ AB_hR6_160_3a_3a ’
; _ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , x3 , x4 , x5 , x6 ’
The C r y s t a l S t r u c t u r e o f M i l l e r i t e _aflow_params_values ’ 3.01791 , 7.34847294982 , 0.0 , 0.22222 , 0.77778 , 0.08333 ,
; ,→ 0 . 3 0 5 5 6 , 0 . 8 6 1 1 1 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
# Found i n AMS D a t a b a s e _ a f l o w _ P e a r s o n ’ hR6 ’

_ a f l o w _ p r o t o ’ AB_hR6_160_b_b ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "R 3 −2 "

_ a f l o w _ p a r a m s ’ a , c / a , x1 , z1 , x2 , z2 ’ _symmetry_space_group_name_H−M "R 3 m:H"
_aflow_params_values ’ 9.619 , 0.327466472606 , 0.00019 , 0.26362 , 0.7288 , _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 160
,→ 0 . 3 9 1 6 1 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ B13 ’ _cell_length_a 3.01791
_ a f l o w _ P e a r s o n ’ hR6 ’ _cell_length_b 3.01791
_cell_length_c 22.17703
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "R 3 −2 " _cell_angle_alpha 90.00000
_symmetry_space_group_name_H−M "R 3 m:H" _cell_angle_beta 90.00000
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 160 _cell_angle_gamma 120.00000

_cell_length_a 9.61900 loop_

_cell_length_b 9.61900 _space_group_symop_id
_cell_length_c 3.14990 _space_group_symop_operation_xyz
_cell_angle_alpha 90.00000 1 x,y,z
_cell_angle_beta 90.00000 2 −y , x−y , z
_cell_angle_gamma 120.00000 3 −x+y , − x , z
4 −y , − x , z
loop_ 5 x , x−y , z
_space_group_symop_id 6 −x+y , y , z
_space_group_symop_operation_xyz 7 x+1 / 3 , y+2 / 3 , z+2 / 3
1 x,y,z 8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
2 −y , x−y , z 9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
3 −x+y , − x , z 10 −y+1 / 3 , − x+2 / 3 , z+2 / 3
4 −y , − x , z 11 x+1 / 3 , x−y+2 / 3 , z+2 / 3
5 x , x−y , z 12 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
6 −x+y , y , z 13 x+2 / 3 , y+1 / 3 , z+1 / 3
7 x+1 / 3 , y+2 / 3 , z+2 / 3 14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 16 −y+2 / 3 , − x+1 / 3 , z+1 / 3
10 −y+1 / 3 , − x+2 / 3 , z+2 / 3 17 x+2 / 3 , x−y+1 / 3 , z+1 / 3
11 x+1 / 3 , x−y+2 / 3 , z+2 / 3 18 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
12 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
13 x+2 / 3 , y+1 / 3 , z+1 / 3 loop_
14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 _atom_site_label
15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 _atom_site_type_symbol
16 −y+2 / 3 , − x+1 / 3 , z+1 / 3 _atom_site_symmetry_multiplicity
17 x+2 / 3 , x−y+1 / 3 , z+1 / 3 _atom_site_Wyckoff_label
18 −x+y+2 / 3 , y+1 / 3 , z+1 / 3 _atom_site_fract_x
_atom_site_fract_y
loop_ _atom_site_fract_z
_atom_site_label _atom_site_occupancy
_atom_site_type_symbol C1 C 3 a 0.00000 0.00000 0.00000 1.00000
_atom_site_symmetry_multiplicity C2 C 3 a 0.00000 0.00000 0.22222 1.00000
_atom_site_Wyckoff_label C3 C 3 a 0.00000 0.00000 0.77778 1.00000
_atom_site_fract_x Si1 Si 3 a 0.00000 0.00000 0.08333 1.00000
_atom_site_fract_y Si2 Si 3 a 0.00000 0.00000 0.30556 1.00000
_atom_site_fract_z Si3 Si 3 a 0.00000 0.00000 0.86111 1.00000
_atom_site_occupancy
Ni1 Ni 9 b −0.08781 0.08781 0.08800 1.00000 Moissanite 9R: AB_hR6_160_3a_3a - POSCAR
S1 S 9 b 0.44573 0.55427 0.28307 1.00000
AB_hR6_160_3a_3a & a , c / a , x1 , x2 , x3 , x4 , x5 , x6 −−p a r a m s=3 . 0 1 7 9 1 ,
Millerite (NiS, B13): AB_hR6_160_b_b - POSCAR ,→ 7 . 3 4 8 4 7 2 9 4 9 8 2 , 0 . 0 , 0 . 2 2 2 2 2 , 0 . 7 7 7 7 8 , 0 . 0 8 3 3 3 , 0 . 3 0 5 5 6 , 0 . 8 6 1 1 1 & R3m
,→ C_{ 3v }^ 5 # 160 ( a ^ 6 ) & hR6 & & CSi & 9R ( H y p o t h e t i c a l
AB_hR6_160_b_b & a , c / a , x1 , z1 , x2 , z2 −−p a r a m s=9 . 6 1 9 , 0 . 3 2 7 4 6 6 4 7 2 6 0 6 , 0 . 0 0 0 1 9 ,→ ABCBCACAB s t a c k i n g ) &
,→ , 0 . 2 6 3 6 2 , 0 . 7 2 8 8 , 0 . 3 9 1 6 1 & R3m C_{ 3v }^ 5 # 160 ( b ^ 2 ) & hR6 & 1.0000000000000000
,→ B13 & NiS ( b e t a ) & M i l l e r i t e & V. R a j a m n i and C. T . P r e w i t t , 1 . 5 0 8 9 5 5 0 0 0 0 0 0 0 0 −0 . 8 7 1 1 9 5 5 7 5 4 4 5 0 3 7.39234333333042
,→ C a n . Min. 12 , 253−257 ( 1974 ) 0.00000000000000 1.74239115089006 7.39234333333042

719
 −1 . 5 0 8 9 5 5 0 0 0 0 0 0 0 0 −0 . 8 7 1 1 9 5 5 7 5 4 4 5 0 3 7.39234333333042 0.28750000000000 0.28750000000000 0.28750000000000 Li ( 2a )
C Si 0.78750000000000 0.78750000000000 0.78750000000000 Li ( 2a )
3 3 0.01280000000000 0.01280000000000 0.01280000000000 Nb ( 2a )
Direct 0.51280000000000 0.51280000000000 0.51280000000000 Nb ( 2a )
0.00000000000000 0.00000000000000 0.00000000000000 C ( 1a ) 0.14093333333333 0.36263333333333 0.74643333333333 O ( 6b )
0.22222222222222 0.22222222222222 0.22222222222222 C ( 1a ) 0.24643333333333 0.86263333333333 0.64093333333333 O ( 6b )
0.77777777777778 0.77777777777778 0.77777777777778 C ( 1a ) 0.36263333333333 0.74643333333333 0.14093333333333 O ( 6b )
0.08333333333333 0.08333333333333 0.08333333333333 Si ( 1a ) 0.64093333333333 0.24643333333333 0.86263333333333 O ( 6b )
0.30555555555556 0.30555555555556 0.30555555555556 Si ( 1a ) 0.74643333333333 0.14093333333333 0.36263333333333 O ( 6b )
0.86111111111111 0.86111111111111 0.86111111111111 Si ( 1a ) 0.86263333333333 0.64093333333333 0.24643333333333 O ( 6b )

Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b - CIF β-V2 N: AB2_hP9_162_ad_k - CIF

# CIF f i l e # CIF f i l e

data_findsym−output data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

_chemical_name_mineral ’ ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a Vanadium n i t r i d e ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ L i Nb O3 ’ _ c h e m i c a l _ f o r m u l a _ s u m ’V2 N’

loop_ loop_
_publ_author_name _publ_author_name
’ H. Boysen ’ ’ A. N{ \ o } r l u n d C h r i s t e n s e n ’
’ F. Altorfer ’ ’ B. Lebech ’
_journal_name_full _journal_name_full
; ;
Acta C r y s t a l l o g r a p h i c a B Acta C r y s t a l l o g r a p h i c a B
; ;
_ j o u r n a l _ v o l u m e 50 _ j o u r n a l _ v o l u m e 35
_ j o u r n a l _ y e a r 1994 _ j o u r n a l _ y e a r 1979
_ j o u r n a l _ p a g e _ f i r s t 405 _ j o u r n a l _ p a g e _ f i r s t 2677
_ j o u r n a l _ p a g e _ l a s t 414 _ j o u r n a l _ p a g e _ l a s t 2678
_publ_Section_title _publ_Section_title
; ;
A n e u t r o n powder i n v e s t i g a t i o n o f t h e h i g h − t e m p e r a t u r e s t r u c t u r e and The s t r u c t u r e o f $ \ beta$−Vanadium N i t r i d e
,→ p h a s e t r a n s i t i o n i n LiNbO$_3$ ;
;
# Found i n P e a r s o n ’ s Handbook IV , p p . 4503
_ a f l o w _ p r o t o ’ ABC3_hR10_161_a_a_b ’
_ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 , x3 , y3 , z3 ’ _ a f l o w _ p r o t o ’ AB2_hP9_162_ad_k ’
_aflow_params_values ’ 5.2542 , 2.64091583876 , 0.2875 , 0.0128 , 0.74643 , 0.14093 _ a f l o w _ p a r a m s ’ a , c / a , x3 , z3 ’
,→ , 0 . 3 6 2 6 3 ’ _aflow_params_values ’ 4.917 , 0.929021761237 , 0.325 , 0.272 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ P e a r s o n ’ hR10 ’ _ a f l o w _ P e a r s o n ’ hP9 ’

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "R 3 −2c " _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 3 2 "

_symmetry_space_group_name_H−M "R 3 c :H" _symmetry_space_group_name_H−M " P −3 1 m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 161 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 162

_cell_length_a 5.25420 _cell_length_a 4.91700

_cell_length_b 5.25420 _cell_length_b 4.91700
_cell_length_c 13.87590 _cell_length_c 4.56800
_cell_angle_alpha 90.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _cell_angle_beta 90.00000
_cell_angle_gamma 120.00000 _cell_angle_gamma 120.00000

loop_ loop_
_space_group_symop_id _space_group_symop_id
_space_group_symop_operation_xyz _space_group_symop_operation_xyz
1 x,y,z 1 x,y,z
2 −y , x−y , z 2 −y , x−y , z
3 −x+y , − x , z 3 −x+y , − x , z
4 −y , − x , z+1 / 2 4 x , x−y , − z
5 x , x−y , z+1 / 2 5 −x+y , y , − z
6 −x+y , y , z+1 / 2 6 −y , − x , − z
7 x+1 / 3 , y+2 / 3 , z+2 / 3 7 −x , − y , − z
8 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 8 y , − x+y , − z
9 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 9 x−y , x , − z
10 −y+1 / 3 , − x+2 / 3 , z+1 / 6 10 −x , − x+y , z
11 x+1 / 3 , x−y+2 / 3 , z+1 / 6 11 x−y , − y , z
12 −x+y+1 / 3 , y+2 / 3 , z+1 / 6 12 y , x , z
13 x+2 / 3 , y+1 / 3 , z+1 / 3
14 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 loop_
15 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 _atom_site_label
16 −y+2 / 3 , − x+1 / 3 , z+5 / 6 _atom_site_type_symbol
17 x+2 / 3 , x−y+1 / 3 , z+5 / 6 _atom_site_symmetry_multiplicity
18 −x+y+2 / 3 , y+1 / 3 , z+5 / 6 _atom_site_Wyckoff_label
_atom_site_fract_x
loop_ _atom_site_fract_y
_atom_site_label _atom_site_fract_z
_atom_site_type_symbol _atom_site_occupancy
_atom_site_symmetry_multiplicity N1 N 1 a 0.00000 0.00000 0.00000 1.00000
_atom_site_Wyckoff_label N2 N 2 d 0.33333 0.66667 0.50000 1.00000
_atom_site_fract_x V1 V 6 k 0.32500 0.00000 0.27200 1.00000
_atom_site_fract_y
_atom_site_fract_z β-V2 N: AB2_hP9_162_ad_k - POSCAR
_atom_site_occupancy
Li1 Li 6 a 0.00000 0.00000 0.28750 1.00000
AB2_hP9_162_ad_k & a , c / a , x3 , z3 −−p a r a m s=4 . 9 1 7 , 0 . 9 2 9 0 2 1 7 6 1 2 3 7 , 0 . 3 2 5 , 0 . 2 7 2
Nb1 Nb 6 a 0.00000 0.00000 0.01280 1.00000
,→ & P(− 3 ) 1m D_{ 3d }^ 1 # 162 ( adk ) & hP9 & & V2N & b e t a & A. N.
O1 O 18 b 0 . 6 6 3 1 0 0 . 7 2 0 7 0 0 . 0 8 3 3 3 1 . 0 0 0 0 0
,→ C h r i s t e n s e n and B. Lebech , A c t a C r y s t . B 35 , 2677−2678 ( 1979 )
1.0000000000000000
Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b - POSCAR 2 . 4 5 8 5 0 0 0 0 0 0 0 0 0 0 −4 . 2 5 8 2 4 6 9 1 0 4 0 8 0 9 0.00000000000000
2.45850000000000 4.25824691040809 0.00000000000000
ABC3_hR10_161_a_a_b & a , c / a , x1 , x2 , x3 , y3 , z3 −−p a r a m s=5 . 2 5 4 2 , 2 . 6 4 0 9 1 5 8 3 8 7 6 0.00000000000000 0.00000000000000 4.56800000000000
,→ , 0 . 2 8 7 5 , 0 . 0 1 2 8 , 0 . 7 4 6 4 3 , 0 . 1 4 0 9 3 , 0 . 3 6 2 6 3 & R3c C_{ 3v }^ 6 # N V
,→ 161 ( a ^ 2b ) & hR10 & & LiNbO3 & F e r r o e l e c t r i c & H. Boysen and F . 3 6
,→ A l t o r f e r , A c t a C r y s t . B 50 , 405−414 ( 1994 ) Direct
1.0000000000000000 0.00000000000000 0.00000000000000 0.00000000000000 N ( 1a )
2 . 6 2 7 1 0 0 0 0 0 0 0 0 0 0 −1 . 5 1 6 7 5 6 8 9 2 1 8 8 0 0 4.62530000000000 0.33333333333333 0.66666666666667 0.50000000000000 N ( 2d )
0.00000000000000 3.03351378437600 4.62530000000000 0.66666666666667 0.33333333333333 0.50000000000000 N ( 2d )
−2 . 6 2 7 1 0 0 0 0 0 0 0 0 0 0 −1 . 5 1 6 7 5 6 8 9 2 1 8 8 0 0 4.62530000000000 0.00000000000000 0.32500000000000 0.27200000000000 V ( 6k )
Li Nb O 0.00000000000000 0.67500000000000 0.72800000000000 V ( 6k )
2 2 6 0.32500000000000 0.00000000000000 0.27200000000000 V ( 6k )
Direct 0.32500000000000 0.32500000000000 0.72800000000000 V ( 6k )

720
 0.67500000000000 0.00000000000000 0.72800000000000 V ( 6k ) 0.29500000000000 −0 . 0 3 8 3 3 0 0 0 0 0 0 0 0 0 0.64100000000000 C ( 12i )
0.67500000000000 0.67500000000000 0.27200000000000 V ( 6k ) 0.29500000000000 0.33333000000000 0.85900000000000 C ( 12i )
0.33333000000000 0.03833000000000 0.14100000000000 C ( 12i )
KAg(CN)2 (F510 ): AB2CD2_hP36_163_h_i_bf_i - CIF 0.33333000000000 0.29500000000000 0.35900000000000 C ( 12i )
0.66667000000000 −0 . 0 3 8 3 3 0 0 0 0 0 0 0 0 0 0.85900000000000 C ( 12i )
0.66667000000000 0.70500000000000 0.64100000000000 C ( 12i )
# CIF f i l e
0.70500000000000 0.03833000000000 0.35900000000000 C ( 12i )
0.70500000000000 0.66667000000000 0.14100000000000 C ( 12i )
data_findsym−output
0.00000000000000 0.00000000000000 0.00000000000000 K ( 2b )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.00000000000000 0.00000000000000 0.50000000000000 K ( 2b )
0.33333333333333 0.66666666666667 0.01000000000000 K ( 4f )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ P o t a s s i u m S i l v e r Cyanide ’
0.33333333333333 0.66666666666667 0.49000000000000 K ( 4f )
_ c h e m i c a l _ f o r m u l a _ s u m ’Ag C2 K N2 ’
0.66666666666667 0.33333333333333 −0 . 0 1 0 0 0 0 0 0 0 0 0 0 0 0 K ( 4f )
0.66666666666667 0.33333333333333 0.51000000000000 K ( 4f )
loop_
−0 . 0 3 1 6 7 0 0 0 0 0 0 0 0 0 0.33333000000000 0.58300000000000 N ( 12i )
_publ_author_name
0.03167000000000 0.36500000000000 0.08300000000000 N ( 12i )
’ J . L . Hoard ’
−0 . 0 3 1 6 7 0 0 0 0 0 0 0 0 0 0.63500000000000 −0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0 N ( 12i )
_journal_name_full
0.03167000000000 0.66667000000000 0.41700000000000 N ( 12i )
;
0.33333000000000 −0 . 0 3 1 6 7 0 0 0 0 0 0 0 0 0 0.08300000000000 N ( 12i )
Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s
0.33333000000000 0.36500000000000 0.41700000000000 N ( 12i )
;
0.36500000000000 0.03167000000000 0.58300000000000 N ( 12i )
_ j o u r n a l _ v o l u m e 84
0.36500000000000 0.33333000000000 −0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0 N ( 12i )
_ j o u r n a l _ y e a r 1933
0.63500000000000 −0 . 0 3 1 6 7 0 0 0 0 0 0 0 0 0 0.41700000000000 N ( 12i )
_ j o u r n a l _ p a g e _ f i r s t 231
0.63500000000000 0.66667000000000 0.08300000000000 N ( 12i )
_ j o u r n a l _ p a g e _ l a s t 255
0.66667000000000 0.03167000000000 −0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0 N ( 12i )
_publ_Section_title
0.66667000000000 0.63500000000000 0.58300000000000 N ( 12i )
;
The C r y s t a l S t r u c t u r e o f P o t a s s i u m S i l v e r C y a n i d e
; Al3 Ni2 (D513 ): A3B2_hP5_164_ad_d - CIF

# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / # CIF f i l e

,→ s d _ 1 2 5 3 3 8 1
data_findsym−output
_ a f l o w _ p r o t o ’ AB2CD2_hP36_163_h_i_bf_i ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ a f l o w _ p a r a m s ’ a , c / a , z2 , x3 , x4 , y4 , z4 , x5 , y5 , z5 ’
_aflow_params_values ’ 7.384 , 2.37716684724 , 0.01 , 0.833 , 0.33333 , 0.03833 , _chemical_name_mineral ’ ’
,→ 0 . 1 4 1 , 0 . 0 3 1 6 7 , 0 . 3 6 5 , 0 . 0 8 3 ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Al3 Ni2 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ F5_10 ’
_ a f l o w _ P e a r s o n ’ hP36 ’ loop_
_publ_author_name
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 3 2c " ’ A. J . B r a d l e y ’
_symmetry_space_group_name_H−M " P −3 1 c " ’ A. T a y l o r ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 163 _journal_name_full
;
_cell_length_a 7.38400 P h i l o s o p h i c a l Magazine
_cell_length_b 7.38400 ;
_cell_length_c 17.55300 _ j o u r n a l _ v o l u m e 23
_cell_angle_alpha 90.00000 _ j o u r n a l _ y e a r 1937
_cell_angle_beta 90.00000 _ j o u r n a l _ p a g e _ f i r s t 1049
_cell_angle_gamma 120.00000 _ j o u r n a l _ p a g e _ l a s t 1067
_publ_Section_title
loop_ ;
_space_group_symop_id The c r y s t a l s t r u c t u r e s o f Ni$_2$Al$_3$ and NiAl$_3$
_space_group_symop_operation_xyz ;
1 x,y,z
2 −y , x−y , z # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs /
3 −x+y , − x , z ,→ sm_lbs_978−3−540−44752−8_197
4 x , x−y , − z+1 / 2
5 −x+y , y , − z+1 / 2 _ a f l o w _ p r o t o ’ A3B2_hP5_164_ad_d ’
6 −y , − x , − z+1 / 2 _ a f l o w _ p a r a m s ’ a , c / a , z2 , z3 ’
7 −x , − y , − z _aflow_params_values ’ 4.0282 , 1.21409066084 , 0.648 , 0.149 ’
8 y , − x+y , − z _ a f l o w _ S t r u k t u r b e r i c h t ’ D5_13 ’
9 x−y , x , − z _ a f l o w _ P e a r s o n ’ hP5 ’
10 −x , − x+y , z+1 / 2
11 x−y , − y , z+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 3 2 "
12 y , x , z+1 / 2 _symmetry_space_group_name_H−M " P −3 m 1 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 164
loop_
_atom_site_label _cell_length_a 4.02820
_atom_site_type_symbol _cell_length_b 4.02820
_atom_site_symmetry_multiplicity _cell_length_c 4.89060
_atom_site_Wyckoff_label _cell_angle_alpha 90.00000
_atom_site_fract_x _cell_angle_beta 90.00000
_atom_site_fract_y _cell_angle_gamma 120.00000
_atom_site_fract_z
_atom_site_occupancy loop_
K1 K 2 b 0.00000 0.00000 0.00000 1.00000 _space_group_symop_id
K2 K 4 f 0.33333 0.66667 0.01000 1.00000 _space_group_symop_operation_xyz
Ag1 Ag 6 h 0.83300 0.16700 0.25000 1.00000 1 x,y,z
C1 C 12 i 0 . 3 3 3 3 3 0 . 0 3 8 3 3 0 . 1 4 1 0 0 1.00000 2 −y , x−y , z
N1 N 12 i 0 . 0 3 1 6 7 0 . 3 6 5 0 0 0 . 0 8 3 0 0 1.00000 3 −x+y , − x , z
4 x−y , − y , − z
5 y , x ,− z
KAg(CN)2 (F510 ): AB2CD2_hP36_163_h_i_bf_i - POSCAR
6 −x , − x+y , − z
7 −x , − y , − z
AB2CD2_hP36_163_h_i_bf_i & a , c / a , z2 , x3 , x4 , y4 , z4 , x5 , y5 , z5 −−p a r a m s=7 . 3 8 4 , 8 y , − x+y , − z
,→ 2 . 3 7 7 1 6 6 8 4 7 2 4 , 0 . 0 1 , 0 . 8 3 3 , 0 . 3 3 3 3 3 , 0 . 0 3 8 3 3 , 0 . 1 4 1 , 0 . 0 3 1 6 7 , 0 . 3 6 5 , 9 x−y , x , − z
,→ 0 . 0 8 3 & P(− 3 ) 1c D_{ 3d }^ 2 # 163 ( b f h i ^ 2 ) & hP36 & F5_10 & KAg( 10 −x+y , y , z
,→ CN) 2 & & J . L . Hoard , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e − 11 −y , − x , z
,→ C r y s t a l l i n e M a t e r i a l s 84 , 231−255 ( 1933 ) 12 x , x−y , z
1.0000000000000000
3 . 6 9 2 0 0 0 0 0 0 0 0 0 0 0 −6 . 3 9 4 7 3 1 5 8 1 5 4 4 3 0 0.00000000000000 loop_
3.69200000000000 6.39473158154430 0.00000000000000 _atom_site_label
0.00000000000000 0.00000000000000 17.55300000000000 _atom_site_type_symbol
Ag C K N _atom_site_symmetry_multiplicity
6 12 6 12 _atom_site_Wyckoff_label
Direct _atom_site_fract_x
0.16700000000000 0.33400000000000 0.75000000000000 Ag ( 6h ) _atom_site_fract_y
0.16700000000000 0.83300000000000 0.75000000000000 Ag ( 6h ) _atom_site_fract_z
0.33400000000000 0.16700000000000 0.25000000000000 Ag ( 6h ) _atom_site_occupancy
0.66600000000000 0.83300000000000 0.75000000000000 Ag ( 6h ) Al1 Al 1 a 0.00000 0.00000 0.00000 1.00000
0.83300000000000 0.16700000000000 0.25000000000000 Ag ( 6h ) Al2 Al 2 d 0.33333 0.66667 0.64800 1.00000
0.83300000000000 0.66600000000000 0.25000000000000 Ag ( 6h ) Ni1 Ni 2 d 0.33333 0.66667 0.14900 1.00000
−0 . 0 3 8 3 3 0 0 0 0 0 0 0 0 0 0.29500000000000 0.14100000000000 C ( 12i )
0.03833000000000 0.33333000000000 0.64100000000000 C ( 12i )
−0 . 0 3 8 3 3 0 0 0 0 0 0 0 0 0 0.66667000000000 0.35900000000000 C ( 12i ) Al3 Ni2 (D513 ): A3B2_hP5_164_ad_d - POSCAR
0.03833000000000 0.70500000000000 0.85900000000000 C ( 12i )

721
A3B2_hP5_164_ad_d & a , c / a , z2 , z3 −−p a r a m s=4 . 0 2 8 2 , 1 . 2 1 4 0 9 0 6 6 0 8 4 , 0 . 6 4 8 , H3 Ho: A3B_hP24_165_adg_f - CIF
,→ 0 . 1 4 9 & P(− 3 ) m1 D_{ 3d }^ 3 # 164 ( ad ^ 2 ) & hP5 & D5_{ 13 } & Al3Ni2
,→ & & A. J . B r a d l e y and A. T a y l o r , P h i l . Mag. 23 , 1049−1067 ( # CIF f i l e
,→ 1937 )
1.0000000000000000 data_findsym−output
2 . 0 1 4 1 0 0 0 0 0 0 0 0 0 0 −3 . 4 8 8 5 2 3 5 3 1 5 2 4 0 0 0.00000000000000 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
2.01410000000000 3.48852353152400 0.00000000000000
0.00000000000000 0.00000000000000 4.89060000000000 _chemical_name_mineral ’ ’
Al Ni _ c h e m i c a l _ f o r m u l a _ s u m ’H3 Ho ’
3 2
Direct loop_
0.00000000000000 0.00000000000000 0.00000000000000 Al ( 1a ) _publ_author_name
0.33333333333333 0.66666666666667 0.64800000000000 Al ( 2d ) ’ M. Mansmann ’
0.66666666666667 0.33333333333333 0.35200000000000 Al ( 2d ) ’W. E . W a l l a c e ’
0.33333333333333 0.66666666666667 0.14900000000000 Ni ( 2d ) _journal_name_full
0.66666666666667 0.33333333333333 0.85100000000000 Ni ( 2d ) ;
Le J o u r n a l de P h y s i q u e
ω (C6) Phase: AB2_hP3_164_a_d - CIF ;
_ j o u r n a l _ v o l u m e 25
# CIF f i l e _ j o u r n a l _ y e a r 1964
_ j o u r n a l _ p a g e _ f i r s t 454
data_findsym−output _ j o u r n a l _ p a g e _ l a s t 459
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _publ_Section_title
;
_ c h e m i c a l _ n a m e _ m i n e r a l ’ t r i g o n a l omega ’ The S t r u c t u r e o f HoD$_3$
_ c h e m i c a l _ f o r m u l a _ s u m ’Cd I2 ’ ;

loop_ # Found i n P e a r s o n ’ s Handbook , Vol I I I , p p . 3829

_publ_author_name
’ R i c h a r d M. B o z o r t h ’ _ a f l o w _ p r o t o ’ A3B_hP24_165_adg_f ’
_journal_name_full _ a f l o w _ p a r a m s ’ a , c / a , z2 , x3 , x4 , y4 , z4 ’
; _aflow_params_values ’ 6.308 , 1.03994927077 , 0.167 , 0.666 , 0.356 , 0.028 , 0.096 ’
J o u r n a l o f t h e American C h e m i c a l S o c i e t y _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
; _ a f l o w _ P e a r s o n ’ hP24 ’
_ j o u r n a l _ v o l u m e 44
_ j o u r n a l _ y e a r 1922 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 3 2c "
_ j o u r n a l _ p a g e _ f i r s t 2232 _symmetry_space_group_name_H−M " P −3 c 1 "
_ j o u r n a l _ p a g e _ l a s t 2236 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 165
_publ_Section_title
; _cell_length_a 6.30800
The C r y s t a l S t r u c t u r e o f Cadmium I o d i d e _cell_length_b 6.30800
; _cell_length_c 6.56000
_cell_angle_alpha 90.00000
# Found i n S t r u k t u r b e r i c h t V o l . I , p p . 161−3 _cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_ a f l o w _ p r o t o ’ AB2_hP3_164_a_d ’
_ a f l o w _ p a r a m s ’ a , c / a , z2 ’ loop_
_aflow_params_values ’ 4.24 , 1.61320754717 , 0.252 ’ _space_group_symop_id
_ a f l o w _ S t r u k t u r b e r i c h t ’C6 ’ _space_group_symop_operation_xyz
_ a f l o w _ P e a r s o n ’ hP3 ’ 1 x,y,z
2 −y , x−y , z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 3 2 " 3 −x+y , − x , z
_symmetry_space_group_name_H−M " P −3 m 1 " 4 x−y , − y , − z+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 164 5 y , x , − z+1 / 2
6 −x , − x+y , − z+1 / 2
_cell_length_a 4.24000 7 −x , − y , − z
_cell_length_b 4.24000 8 y , − x+y , − z
_cell_length_c 6.84000 9 x−y , x , − z
_cell_angle_alpha 90.00000 10 −x+y , y , z+1 / 2
_cell_angle_beta 90.00000 11 −y , − x , z+1 / 2
_cell_angle_gamma 120.00000 12 x , x−y , z+1 / 2

loop_ loop_
_space_group_symop_id _atom_site_label
_space_group_symop_operation_xyz _atom_site_type_symbol
1 x,y,z _atom_site_symmetry_multiplicity
2 −y , x−y , z _atom_site_Wyckoff_label
3 −x+y , − x , z _atom_site_fract_x
4 x−y , − y , − z _atom_site_fract_y
5 y , x ,− z _atom_site_fract_z
6 −x , − x+y , − z _atom_site_occupancy
7 −x , − y , − z H1 H 2 a 0.00000 0.00000 0.25000 1.00000
8 y , − x+y , − z H2 H 4 d 0.33333 0.66667 0.16700 1.00000
9 x−y , x , − z Ho1 Ho 6 f 0.66600 0.00000 0.25000 1.00000
10 −x+y , y , z H3 H 12 g 0 . 3 5 6 0 0 0 . 0 2 8 0 0 0 . 0 9 6 0 0 1.00000
11 −y , − x , z
12 x , x−y , z H3 Ho: A3B_hP24_165_adg_f - POSCAR

loop_ A3B_hP24_165_adg_f & a , c / a , z2 , x3 , x4 , y4 , z4 −−p a r a m s=6 . 3 0 8 , 1 . 0 3 9 9 4 9 2 7 0 7 7 ,

_atom_site_label ,→ 0 . 1 6 7 , 0 . 6 6 6 , 0 . 3 5 6 , 0 . 0 2 8 , 0 . 0 9 6 & P(− 3 ) c1 D_{ 3d }^ 4 # 165 ( a d f g )
_atom_site_type_symbol ,→ & hP24 & & H_3Ho & & M. Mansmann and W. E . W a l l a c e , Le J o u r n a l
_atom_site_symmetry_multiplicity ,→ de P h y s i q u e 25 , 454−459 ( 1964 )
_atom_site_Wyckoff_label 1.0000000000000000
_atom_site_fract_x 3 . 1 5 4 0 0 0 0 0 0 0 0 0 0 0 −5 . 4 6 2 8 8 8 2 4 7 0 7 2 2 4 0.00000000000000
_atom_site_fract_y 3.15400000000000 5.46288824707224 0.00000000000000
_atom_site_fract_z 0.00000000000000 0.00000000000000 6.56000000000000
_atom_site_occupancy H Ho
Cd1 Cd 1 a 0.00000 0.00000 0.00000 1.00000 18 6
I1 I 2 d 0.33333 0.66667 0.25200 1.00000 Direct
−0 . 0 2 8 0 0 0 0 0 0 0 0 0 0 0 0.32800000000000 0.09600000000000 H ( 12g )
ω (C6) Phase: AB2_hP3_164_a_d - POSCAR 0.02800000000000 0.35600000000000 0.40400000000000 H ( 12g )
−0 . 0 2 8 0 0 0 0 0 0 0 0 0 0 0 0.64400000000000 0.59600000000000 H ( 12g )
AB2_hP3_164_a_d & a , c / a , z2 −−p a r a m s=4 . 2 4 , 1 . 6 1 3 2 0 7 5 4 7 1 7 , 0 . 2 5 2 & P(− 3 ) m1 0.02800000000000 0 . 6 7 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 6 0 0 0 0 0 0 0 0 0 0 0 H ( 12g )
,→ D_{ 3d }^ 3 # 164 ( ad ) & hP3 & C6 & CdI2 & t r i g o n a l omega & R. M. 0 . 3 2 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 8 0 0 0 0 0 0 0 0 0 0 0 0.40400000000000 H ( 12g )
,→ B o z o r t h , J . Am. Chem. S o c . 44 , 2232−2236 ( 1922 ) 0.32800000000000 0 . 3 5 6 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 6 0 0 0 0 0 0 0 0 0 0 0 H ( 12g )
1.0000000000000000 0.35600000000000 0.02800000000000 0.09600000000000 H ( 12g )
2 . 1 2 0 0 0 0 0 0 0 0 0 0 0 0 −3 . 6 7 1 9 4 7 7 1 2 0 4 6 0 2 0.00000000000000 0.35600000000000 0.32800000000000 0.59600000000000 H ( 12g )
2.12000000000000 3.67194771204602 0.00000000000000 0 . 6 4 4 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 6 0 0 0 0 0 0 0 0 0 0 0 H ( 12g )
0.00000000000000 0.00000000000000 6.84000000000000 0.64400000000000 0.67200000000000 0.40400000000000 H ( 12g )
Cd I 0.67200000000000 0.02800000000000 0.59600000000000 H ( 12g )
1 2 0.67200000000000 0.64400000000000 0.09600000000000 H ( 12g )
Direct 0.00000000000000 0.00000000000000 0.25000000000000 H ( 2a )
0.00000000000000 0.00000000000000 0.00000000000000 Cd ( 1a ) 0.00000000000000 0.00000000000000 0.75000000000000 H ( 2a )
0.33333333333333 0.66666666666667 0.25200000000000 I ( 2d ) 0.33333333333333 0.66666666666667 0.16700000000000 H ( 4d )
0.66666666666667 0.33333333333333 0.74800000000000 I ( 2d ) 0.33333333333333 0.66666666666667 0.66700000000000 H ( 4d )

722
 0.66666666666667 0.33333333333333 0.33300000000000 H ( 4d ) _atom_site_occupancy
0.66666666666667 0.33333333333333 0.83300000000000 H ( 4d ) Cu1 Cu 3 a 0.00000 0.00000 0.00000 1.00000
0.00000000000000 0.33400000000000 0.75000000000000 Ho ( 6f ) Pt1 Pt 3 b 0.00000 0.00000 0.50000 1.00000
0.00000000000000 0.66600000000000 0.25000000000000 Ho ( 6f )
0.33400000000000 0.00000000000000 0.75000000000000 Ho ( 6f ) CuPt (L11 ): AB_hR2_166_a_b - POSCAR
0.33400000000000 0.33400000000000 0.25000000000000 Ho ( 6f )
0.66600000000000 0.00000000000000 0.25000000000000 Ho ( 6f )
AB_hR2_166_a_b & a , c / a −−p a r a m s=3 . 1 3 , 4 . 7 8 5 9 4 2 4 9 2 0 1 & R(− 3 )m D_{ 3d }^ 5
0.66600000000000 0.66600000000000 0.75000000000000 Ho ( 6f )
,→ # 166 ( ab ) & hR2 & L1_1 & CuPt & a p p r o x i m a t e & C. H. J o h a n s s o n
,→ and J . O. Linde , A n n a l e n d e r P h y s i k 387 , 449−478 ( 1927 )
CuPt (L11 ): AB_hR2_166_a_b - CIF 1.0000000000000000
1 . 5 6 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 9 0 3 5 5 3 1 7 1 2 8 2 0 0 4.99333333333300
# CIF f i l e 0.00000000000000 1.80710634256400 4.99333333333300
−1 . 5 6 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 9 0 3 5 5 3 1 7 1 2 8 2 0 0 4.99333333333300
data_findsym−output Cu Pt
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 1 1
Direct
_chemical_name_mineral ’ ’ 0.00000000000000 0.00000000000000 0.00000000000000 Cu ( 1a )
_ c h e m i c a l _ f o r m u l a _ s u m ’Cu Pt ’ 0.50000000000000 0.50000000000000 0.50000000000000 Pt ( 1b )

loop_ α-As (A7): A_hR2_166_c - CIF

_publ_author_name
’ C. H. J o h a n s s o n ’ # CIF f i l e
’ J . O. Linde ’
_journal_name_full data_findsym−output
; _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Annalen der Physik
; _ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a As ’
_ j o u r n a l _ v o l u m e 387 _ c h e m i c a l _ f o r m u l a _ s u m ’ As ’
_ j o u r n a l _ y e a r 1927
_ j o u r n a l _ p a g e _ f i r s t 449 loop_
_ j o u r n a l _ p a g e _ l a s t 478 _publ_author_name
_publ_Section_title ’ D. S c h i f e r l ’
; ’ C. S . B a r r e t t ’
G i t t e r s t r u k t u r und e l e k t r i s c h e s L e i t v e r m \ " { o } gen d e r _journal_name_full
,→ M i s c h k r i s t a l l r e i h e n Au−Cu , Pd−Cu und Pt−Cu ;
; Journal of Applied C r y s t a l l o g r a p h y
;
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs / _journal_volume 2
,→ sm_lbs_978−3−540−46933−9_359 _ j o u r n a l _ y e a r 1969
_ j o u r n a l _ p a g e _ f i r s t 30
_ a f l o w _ p r o t o ’ AB_hR2_166_a_b ’ _ j o u r n a l _ p a g e _ l a s t 36
_aflow_params ’a , c / a ’ _publ_Section_title
_aflow_params_values ’ 3.13 , 4.78594249201 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ L1_1 ’ The c r y s t a l s t r u c t u r e o f a r s e n i c a t 4 . 2 , 78 and 299 K
_ a f l o w _ P e a r s o n ’ hR2 ’ ;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 " # Found i n AMS D a t a b a s e
_symmetry_space_group_name_H−M "R −3 m:H"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166 _ a f l o w _ p r o t o ’ A_hR2_166_c ’
_ a f l o w _ p a r a m s ’ a , c / a , x1 ’
_cell_length_a 3.13000 _aflow_params_values ’ 3.7595 , 2.7815666977 , 0.22754 ’
_cell_length_b 3.13000 _ a f l o w _ S t r u k t u r b e r i c h t ’A7 ’
_cell_length_c 14.98000 _ a f l o w _ P e a r s o n ’ hR2 ’
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
_cell_angle_gamma 120.00000 _symmetry_space_group_name_H−M "R −3 m:H"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166
loop_
_space_group_symop_id _cell_length_a 3.75950
_space_group_symop_operation_xyz _cell_length_b 3.75950
1 x,y,z _cell_length_c 10.45730
2 −y , x−y , z _cell_angle_alpha 90.00000
3 −x+y , − x , z _cell_angle_beta 90.00000
4 y , x ,− z _cell_angle_gamma 120.00000
5 −x , − x+y , − z
6 x−y , − y , − z loop_
7 −x , − y , − z _space_group_symop_id
8 y , − x+y , − z _space_group_symop_operation_xyz
9 x−y , x , − z 1 x,y,z
10 −y , − x , z 2 −y , x−y , z
11 x , x−y , z 3 −x+y , − x , z
12 −x+y , y , z 4 y , x ,− z
13 x+1 / 3 , y+2 / 3 , z+2 / 3 5 −x , − x+y , − z
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 6 x−y , − y , − z
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 7 −x , − y , − z
16 y+1 / 3 , x+2 / 3 , − z+2 / 3 8 y , − x+y , − z
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 9 x−y , x , − z
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 10 −y , − x , z
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 11 x , x−y , z
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 12 −x+y , y , z
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 13 x+1 / 3 , y+2 / 3 , z+2 / 3
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3 14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3 15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3 16 y+1 / 3 , x+2 / 3 , − z+2 / 3
25 x+2 / 3 , y+1 / 3 , z+1 / 3 17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
28 y+2 / 3 , x+1 / 3 , − z+1 / 3 20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3 22 −y+1 / 3 , − x+2 / 3 , z+2 / 3
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 23 x+1 / 3 , x−y+2 / 3 , z+2 / 3
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 25 x+2 / 3 , y+1 / 3 , z+1 / 3
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3 26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3 27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3 28 y+2 / 3 , x+1 / 3 , − z+1 / 3
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
loop_ 30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_label 31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_type_symbol 32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_symmetry_multiplicity 33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_Wyckoff_label 34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_fract_x 35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
_atom_site_fract_y 36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
_atom_site_fract_z

723
loop_ 30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_label 31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_type_symbol 32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_symmetry_multiplicity 33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_Wyckoff_label 34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_fract_x 35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
_atom_site_fract_y 36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
_atom_site_fract_z
_atom_site_occupancy loop_
As1 As 6 c 0.00000 0.00000 0.22754 1.00000 _atom_site_label
_atom_site_type_symbol
α-As (A7): A_hR2_166_c - POSCAR _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
A_hR2_166_c & a , c / a , x1 −−p a r a m s=3 . 7 5 9 5 , 2 . 7 8 1 5 6 6 6 9 7 7 , 0 . 2 2 7 5 4 & R(− 3 )m
_atom_site_fract_y
,→ D_{ 3d }^ 5 # 166 ( c ) & hR2 & A7 & As & a l p h a & D. S c h i f e r l and C.
_atom_site_fract_z
,→ S . B a r r e t t , J . App. C r y s t . 2 , 30−36 ( 1969 )
_atom_site_occupancy
1.0000000000000000
Po1 Po 3 a 0.00000 0.00000 0.00000 1.00000
1 . 8 7 9 7 5 0 0 0 0 0 0 0 0 0 −1 . 0 8 5 2 7 4 1 6 8 5 0 9 0 0 3.48576666666700
0.00000000000000 2.17054833701800 3.48576666666700
−1 . 8 7 9 7 5 0 0 0 0 0 0 0 0 0 −1 . 0 8 5 2 7 4 1 6 8 5 0 9 0 0 3.48576666666700 β-Po (Ai ): A_hR1_166_a - POSCAR
As
2 A_hR1_166_a & a , c / a −−p a r a m s=5 . 0 7 8 4 6 , 0 . 9 6 8 1 3 9 9 4 7 9 3 7 & R(− 3 )m D_{ 3d }^ 5
Direct ,→ # 166 ( a ) & hR1 & A_i & Po & b e t a & W. H. Beamer and C. R.
0.22754000000000 0.22754000000000 0.22754000000000 As ( 2c ) ,→ Maxwell , J . Chem. P h y s . 17 , 1293−1298 ( 1949 )
0.77246000000000 0.77246000000000 0.77246000000000 As ( 2c ) 1.0000000000000000
2 . 5 3 9 2 3 1 6 4 7 5 7 3 0 0 −1 . 4 6 6 0 2 6 0 7 5 2 6 1 0 0 1.63888717934400
β-Po (Ai ): A_hR1_166_a - CIF 0.00000000000000 2.93205215052200 1.63888717934400
−2 . 5 3 9 2 3 1 6 4 7 5 7 3 0 0 −1 . 4 6 6 0 2 6 0 7 5 2 6 1 0 0 1.63888717934400
Po
# CIF f i l e
1
Direct
data_findsym−output
0.00000000000000 0.00000000000000 0.00000000000000 Po ( 1a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

_ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a Polonium ’ Fe7 W6 (D85 ) µ-phase: A7B6_hR13_166_ah_3c - CIF

_ c h e m i c a l _ f o r m u l a _ s u m ’ Po ’
# CIF f i l e
loop_
_publ_author_name data_findsym−output
’ W i l l i a m H. Beamer ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ C h a r l e s R. Maxwell ’
_journal_name_full _ c h e m i c a l _ n a m e _ m i n e r a l ’ F r a n k − K a s p e r $ \ mu$ Phase ’
; _ c h e m i c a l _ f o r m u l a _ s u m ’ Fe7 W6’
J o u r n a l of Chemical P h y s i c s
; loop_
_ j o u r n a l _ v o l u m e 17 _publ_author_name
_ j o u r n a l _ y e a r 1949 ’ H. A r n f e l t ’
_ j o u r n a l _ p a g e _ f i r s t 1293 _journal_name_full
_ j o u r n a l _ p a g e _ l a s t 1298 ;
_publ_Section_title J e r n k o n t o r e t s Annaler
; ;
P h y s i c a l P r o p e r t i e s o f P o l o n i u m . I I . X−Ray S t u d i e s and C r y s t a l _ j o u r n a l _ v o l u m e 119
,→ S t r u c t u r e _ j o u r n a l _ y e a r 1935
; _ j o u r n a l _ p a g e _ f i r s t 185
_ j o u r n a l _ p a g e _ l a s t 187
# Found i n Donohue , p p . 392 _publ_Section_title
;
_ a f l o w _ p r o t o ’ A_hR1_166_a ’ C r y s t a l S t r u c t u r e o f Fe$_7$W$_6$
_aflow_params ’a , c / a ’ ;
_aflow_params_values ’ 5.07846 , 0.968139947937 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ A_i ’ # Found i n P e a r s o n ’ s Handbook , V o l . I I I , p p . 3415
_ a f l o w _ P e a r s o n ’ hR1 ’
_ a f l o w _ p r o t o ’ A7B6_hR13_166_ah_3c ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 " _ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 , x4 , x5 , z5 ’
_symmetry_space_group_name_H−M "R −3 m:H" _aflow_params_values ’ 4.757 , 5.4319949548 , 0.167 , 0.346 , 0.448 , 0.09 , 0.59001 ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166 _ a f l o w _ S t r u k t u r b e r i c h t ’ D8_5 ’
_ a f l o w _ P e a r s o n ’ hR13 ’
_cell_length_a 5.07846
_cell_length_b 5.07846 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
_cell_length_c 4.91666 _symmetry_space_group_name_H−M "R −3 m:H"
_cell_angle_alpha 90.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000 _cell_length_a 4.75700
_cell_length_b 4.75700
loop_ _cell_length_c 25.84000
_space_group_symop_id _cell_angle_alpha 90.00000
_space_group_symop_operation_xyz _cell_angle_beta 90.00000
1 x,y,z _cell_angle_gamma 120.00000
2 −y , x−y , z
3 −x+y , − x , z loop_
4 y , x ,− z _space_group_symop_id
5 −x , − x+y , − z _space_group_symop_operation_xyz
6 x−y , − y , − z 1 x,y,z
7 −x , − y , − z 2 −y , x−y , z
8 y , − x+y , − z 3 −x+y , − x , z
9 x−y , x , − z 4 y , x ,− z
10 −y , − x , z 5 −x , − x+y , − z
11 x , x−y , z 6 x−y , − y , − z
12 −x+y , y , z 7 −x , − y , − z
13 x+1 / 3 , y+2 / 3 , z+2 / 3 8 y , − x+y , − z
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 9 x−y , x , − z
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 10 −y , − x , z
16 y+1 / 3 , x+2 / 3 , − z+2 / 3 11 x , x−y , z
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 12 −x+y , y , z
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 13 x+1 / 3 , y+2 / 3 , z+2 / 3
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 16 y+1 / 3 , x+2 / 3 , − z+2 / 3
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3 17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3 18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3 19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
25 x+2 / 3 , y+1 / 3 , z+1 / 3 20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 22 −y+1 / 3 , − x+2 / 3 , z+2 / 3
28 y+2 / 3 , x+1 / 3 , − z+1 / 3 23 x+1 / 3 , x−y+2 / 3 , z+2 / 3
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3

724
25 x+2 / 3 , y+1 / 3 , z+1 / 3 2 −y , x−y , z
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 3 −x+y , − x , z
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 4 y , x ,− z
28 y+2 / 3 , x+1 / 3 , − z+1 / 3 5 −x , − x+y , − z
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 6 x−y , − y , − z
30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3 7 −x , − y , − z
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 8 y , − x+y , − z
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 9 x−y , x , − z
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 10 −y , − x , z
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3 11 x , x−y , z
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3 12 −x+y , y , z
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3 13 x+1 / 3 , y+2 / 3 , z+2 / 3
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
loop_ 15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
_atom_site_label 16 y+1 / 3 , x+2 / 3 , − z+2 / 3
_atom_site_type_symbol 17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
_atom_site_symmetry_multiplicity 18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
_atom_site_Wyckoff_label 19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
_atom_site_fract_x 20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
_atom_site_fract_y 21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
_atom_site_fract_z 22 −y+1 / 3 , − x+2 / 3 , z+2 / 3
_atom_site_occupancy 23 x+1 / 3 , x−y+2 / 3 , z+2 / 3
Fe1 Fe 3 a 0.00000 0.00000 0.00000 1.00000 24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
W1 W 6 c 0.00000 0.00000 0.16700 1.00000 25 x+2 / 3 , y+1 / 3 , z+1 / 3
W2 W 6 c 0.00000 0.00000 0.34600 1.00000 26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
W3 W 6 c 0.00000 0.00000 0.44800 1.00000 27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
Fe2 Fe 18 h 0 . 8 3 3 3 3 0 . 1 6 6 6 7 0 . 2 5 6 6 7 1.00000 28 y+2 / 3 , x+1 / 3 , − z+1 / 3
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
Fe7 W6 (D85 ) µ-phase: A7B6_hR13_166_ah_3c - POSCAR 30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
A7B6_hR13_166_ah_3c & a , c / a , x2 , x3 , x4 , x5 , z5 −−p a r a m s=4 . 7 5 7 , 5 . 4 3 1 9 9 4 9 5 4 8 ,
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
,→ 0 . 1 6 7 , 0 . 3 4 6 , 0 . 4 4 8 , 0 . 0 9 , 0 . 5 9 0 0 1 & R(− 3 )m D_{ 3d }^ 5 # 166 ( a c ^ 3h
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
,→ ) & hR13 & D8_5 & Fe7W6 & & H. A r n f e l t , J e r n k o n t o r e t s A n n a l e r
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
,→ 119 , 185−187 ( 1935 ) , q u o t e d i n P e a r s o n ’ s Handbook I I I , p p . 3415
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
1.0000000000000000
2 . 3 7 8 5 0 0 0 0 0 0 0 0 0 0 −1 . 3 7 3 2 2 7 6 1 5 2 6 8 0 0 8.61333333333300
loop_
0.00000000000000 2.74645523053500 8.61333333333300
_atom_site_label
−2 . 3 7 8 5 0 0 0 0 0 0 0 0 0 0 −1 . 3 7 3 2 2 7 6 1 5 2 6 8 0 0 8.61333333333300
_atom_site_type_symbol
Fe W
_atom_site_symmetry_multiplicity
7 6
_atom_site_Wyckoff_label
Direct
_atom_site_fract_x
0.00000000000000 0.00000000000000 0.00000000000000 Fe ( 1a )
_atom_site_fract_y
−0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 0.41000000000000 Fe ( 6h )
_atom_site_fract_z
0.09000000000000 0.09000000000000 0.59000000000000 Fe ( 6h )
_atom_site_occupancy
−0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 0 . 4 1 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 Fe ( 6h )
Sm1 Sm 3 a 0.00000 0.00000 0.00000 1.00000
0.09000000000000 0.59000000000000 0.09000000000000 Fe ( 6h )
Sm2 Sm 6 c 0.00000 0.00000 0.22222 1.00000
0 . 4 1 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 0 0 0 0 0 0 0 0 0 0 0 0 Fe ( 6h )
0.59000000000000 0.09000000000000 0.09000000000000 Fe ( 6h )
0.16700000000000 0.16700000000000 0.16700000000000 W ( 2c ) α-Sm (C19): A_hR3_166_ac - POSCAR
0.83300000000000 0.83300000000000 0.83300000000000 W ( 2c )
0.34600000000000 0.34600000000000 0.34600000000000 W ( 2c ) A_hR3_166_ac & a , c / a , x2 −−p a r a m s=3 . 6 2 0 3 6 , 7 . 2 5 0 4 9 4 4 2 5 9 7 , 0 . 2 2 2 2 2 & R(− 3 )m
0.65400000000000 0.65400000000000 0.65400000000000 W ( 2c ) ,→ D^ 5_ { 3d } # 166 ( a c ) & hR3 & C19 & Sm ( a l p h a ) & & A. H. Daane
0.44800000000000 0.44800000000000 0.44800000000000 W ( 2c ) ,→ , R. E . Rundle , H. G. S m i t h and F . H. S p e d d i n g , A c t a C r y s t . 7 ,
0.55200000000000 0.55200000000000 0.55200000000000 W ( 2c ) ,→ 532−535 ( 1954 )
1.0000000000000000
α-Sm (C19): A_hR3_166_ac - CIF 1 . 8 1 0 1 7 8 6 5 0 6 0 1 0 0 −1 . 0 4 5 1 0 7 1 3 1 2 0 6 0 0 8.74980115986700
0.00000000000000 2.09021426241200 8.74980115986700
−1 . 8 1 0 1 7 8 6 5 0 6 0 1 0 0 −1 . 0 4 5 1 0 7 1 3 1 2 0 6 0 0 8.74980115986700
# CIF f i l e
Sm
3
data_findsym−output
Direct
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.00000000000000 0.00000000000000 0.00000000000000 Sm ( 1a )
0.22222222222222 0.22222222222222 0.22222222222222 Sm ( 2c )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a Samarium ’
0.77777777777778 0.77777777777778 0.77777777777778 Sm ( 2c )
_ c h e m i c a l _ f o r m u l a _ s u m ’Sm’

loop_ Bi2 Te3 (C33): A2B3_hR5_166_c_ac - CIF

_publ_author_name
’ A. H. Daane ’ # CIF f i l e
’ R. E . Rundle ’
’ H. G. Smith ’ data_findsym−output
’ F . H. S p e d d i n g ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_journal_name_full
; _chemical_name_mineral ’ ’
Acta C r y s t a l l o g r a p h i c a _ c h e m i c a l _ f o r m u l a _ s u m ’ Bi2 Te3 ’
;
_journal_volume 7 loop_
_ j o u r n a l _ y e a r 1954 _publ_author_name
_ j o u r n a l _ p a g e _ f i r s t 532 ’ P a u l W. Lange ’
_ j o u r n a l _ p a g e _ l a s t 535 _journal_name_full
_publ_Section_title ;
; Naturwissenschaften
The c r y s t a l s t r u c t u r e o f samarium ;
; _ j o u r n a l _ v o l u m e 27
_ j o u r n a l _ y e a r 1939
_ a f l o w _ p r o t o ’ A_hR3_166_ac ’ _ j o u r n a l _ p a g e _ f i r s t 133
_ a f l o w _ p a r a m s ’ a , c / a , x2 ’ _ j o u r n a l _ p a g e _ l a s t 134
_aflow_params_values ’ 3.62036 , 7.25049442597 , 0.22222 ’ _publ_Section_title
_ a f l o w _ S t r u k t u r b e r i c h t ’ C19 ’ ;
_ a f l o w _ P e a r s o n ’ hR3 ’ E i n V e r g l e i c h z w i s c h e n Bi$_2$Te$_3$ und Bi$_2$Te$_2$S
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
_symmetry_space_group_name_H−M "R −3 m:H" _ a f l o w _ p r o t o ’ A2B3_hR5_166_c_ac ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166 _ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 ’
_aflow_params_values ’ 4.36914 , 6.96313919902 , 0.399 , 0.208 ’
_cell_length_a 3.62036 _ a f l o w _ S t r u k t u r b e r i c h t ’ C33 ’
_cell_length_b 3.62036 _ a f l o w _ P e a r s o n ’ hR5 ’
_cell_length_c 26.24940
_cell_angle_alpha 90.00000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
_cell_angle_beta 90.00000 _symmetry_space_group_name_H−M "R −3 m:H"
_cell_angle_gamma 120.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166

loop_ _cell_length_a 4.36914

_space_group_symop_id _cell_length_b 4.36914
_space_group_symop_operation_xyz _cell_length_c 30.42293
1 x,y,z _cell_angle_alpha 90.00000

725
_ c e l l _ a n g l e _ b e t a 90.00000 _ a f l o w _ S t r u k t u r b e r i c h t ’ A10 ’
_cell_angle_gamma 120.00000 _ a f l o w _ P e a r s o n ’ hR1 ’

loop_ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "

_space_group_symop_id _symmetry_space_group_name_H−M "R −3 m:H"
_space_group_symop_operation_xyz _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166
1 x,y,z
2 −y , x−y , z _cell_length_a 3.45741
3 −x+y , − x , z _cell_length_b 3.45741
4 y , x ,− z _cell_length_c 6.66340
5 −x , − x+y , − z _cell_angle_alpha 90.00000
6 x−y , − y , − z _cell_angle_beta 90.00000
7 −x , − y , − z _cell_angle_gamma 120.00000
8 y , − x+y , − z
9 x−y , x , − z loop_
10 −y , − x , z _space_group_symop_id
11 x , x−y , z _space_group_symop_operation_xyz
12 −x+y , y , z 1 x,y,z
13 x+1 / 3 , y+2 / 3 , z+2 / 3 2 −y , x−y , z
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 3 −x+y , − x , z
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 4 y , x ,− z
16 y+1 / 3 , x+2 / 3 , − z+2 / 3 5 −x , − x+y , − z
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 6 x−y , − y , − z
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 7 −x , − y , − z
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 8 y , − x+y , − z
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 9 x−y , x , − z
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 10 −y , − x , z
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3 11 x , x−y , z
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3 12 −x+y , y , z
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3 13 x+1 / 3 , y+2 / 3 , z+2 / 3
25 x+2 / 3 , y+1 / 3 , z+1 / 3 14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 16 y+1 / 3 , x+2 / 3 , − z+2 / 3
28 y+2 / 3 , x+1 / 3 , − z+1 / 3 17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3 19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 22 −y+1 / 3 , − x+2 / 3 , z+2 / 3
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3 23 x+1 / 3 , x−y+2 / 3 , z+2 / 3
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3 24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3 25 x+2 / 3 , y+1 / 3 , z+1 / 3
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
loop_ 27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_label 28 y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_type_symbol 29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_symmetry_multiplicity 30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_Wyckoff_label 31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_fract_x 32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_fract_y 33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_fract_z 34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_occupancy 35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
Te1 Te 3 a 0.00000 0.00000 0.00000 1.00000 36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
Bi1 Bi 6 c 0.00000 0.00000 0.39900 1.00000
Te2 Te 6 c 0.00000 0.00000 0.20800 1.00000 loop_
_atom_site_label
Bi2 Te3 (C33): A2B3_hR5_166_c_ac - POSCAR _atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
A2B3_hR5_166_c_ac & a , c / a , x2 , x3 −−p a r a m s=4 . 3 6 9 1 4 , 6 . 9 6 3 1 3 9 1 9 9 0 2 , 0 . 3 9 9 ,
_atom_site_fract_x
,→ 0 . 2 0 8 & R(− 3 )m D^ 5_ { 3d } # 166 ( a c ^ 2 ) & hR5 & C33 & Bi2Te3 & &
_atom_site_fract_y
,→ P . W. Lange , N a t u r w i s s e n s c h a f t e n 27 , 133−134 ( 1939 )
_atom_site_fract_z
1.0000000000000000
_atom_site_occupancy
2 . 1 8 4 5 7 0 0 0 0 0 0 0 0 0 −1 . 2 6 1 2 6 2 0 7 7 5 6 3 5 8 1 0 . 1 4 0 9 7 6 6 6 6 6 6 8 7 5
Hg1 Hg 3 a 0.00000 0.00000 0.00000 1.00000
0.00000000000000 2.52252415512716 10.14097666666875
−2 . 1 8 4 5 7 0 0 0 0 0 0 0 0 0 −1 . 2 6 1 2 6 2 0 7 7 5 6 3 5 8 1 0 . 1 4 0 9 7 6 6 6 6 6 6 8 7 5
Bi Te α-Hg (A10): A_hR1_166_a - POSCAR
2 3
Direct A_hR1_166_a & a , c / a −−p a r a m s=3 . 4 5 7 4 1 , 1 . 9 2 7 2 8 0 8 2 5 8 2 & R(− 3 )m D_{ 3d }^
0.39900000000000 0.39900000000000 0.39900000000000 Bi ( 2c ) ,→ 5 # 166 ( a ) & hR1 & A10 & Hg & alpha−Hg & C. S . B a r r e t t , A c t a
0.60100000000000 0.60100000000000 0.60100000000000 Bi ( 2c ) ,→ C r y s t . 10 , 58−60 ( 1957 )
0.00000000000000 0.00000000000000 0.00000000000000 Te ( 1a ) 1.0000000000000000
0.20800000000000 0.20800000000000 0.20800000000000 Te ( 2c ) 1 . 7 2 8 7 0 3 4 0 9 3 8 9 0 0 −0 . 9 9 8 0 6 7 3 7 8 7 6 0 0 0 2.22113343134200
0.79200000000000 0.79200000000000 0.79200000000000 Te ( 2c ) 0.00000000000000 1.99613475751900 2.22113343134200
−1 . 7 2 8 7 0 3 4 0 9 3 8 9 0 0 −0 . 9 9 8 0 6 7 3 7 8 7 6 0 0 0 2.22113343134200
α-Hg (A10): A_hR1_166_a - CIF Po
1
Direct
# CIF f i l e
0.00000000000000 0.00000000000000 0.00000000000000 Hg ( 1a )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Mo2 B5 (D8i ): A5B2_hR7_166_a2c_c - CIF

_chemical_name_mineral ’ alpha ’ # CIF f i l e

_ c h e m i c a l _ f o r m u l a _ s u m ’Hg ’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ C. S . B a r r e t t ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ Molybdenum B o r i d e ’
_journal_name_full _ c h e m i c a l _ f o r m u l a _ s u m ’Mo2 B5 ’
;
Acta C r y s t a l l o g r a p h i c a loop_
; _publ_author_name
_ j o u r n a l _ v o l u m e 10 ’ Roland K i e s s l i n g ’
_ j o u r n a l _ y e a r 1957 _journal_name_full
_ j o u r n a l _ p a g e _ f i r s t 58 ;
_ j o u r n a l _ p a g e _ l a s t 60 A c t a Chemica S c a n d i n a v i c a
_publ_Section_title ;
; _journal_volume 1
The s t r u c t u r e o f m e r c u r y a t low t e m p e r a t u r e s _ j o u r n a l _ y e a r 1947
; _ j o u r n a l _ p a g e _ f i r s t 893
_ j o u r n a l _ p a g e _ l a s t 916
# Found i n Donohue , p p . 231−233 _publ_Section_title
;
_ a f l o w _ p r o t o ’ A_hR1_166_a ’ The C r y s t a l S t r u c t u r e s o f Molybdenum and T u n g s t e n B o r i d e s
_aflow_params ’a , c / a ’ ;
_aflow_params_values ’ 3.45741 , 1.92728082582 ’

726
_ a f l o w _ p r o t o ’ A5B2_hR7_166_a2c_c ’ ’ A. R. S t o k e s ’
_ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 , x4 ’ _journal_name_full
_aflow_params_values ’ 3.011 , 6.9511790103 , 0.186 , 0.33333 , 0.075 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ D8_i ’ P r o c e e d i n g s o f t h e R o y a l S o c i e t y A: M a t h e m a t i c a l , P h y s i c a l and
_ a f l o w _ P e a r s o n ’ hR7 ’ ,→ E n g i n e e r i n g S c i e n c e s
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 " _ j o u r n a l _ v o l u m e 181
_symmetry_space_group_name_H−M "R −3 m:H" _ j o u r n a l _ y e a r 1942
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166 _ j o u r n a l _ p a g e _ f i r s t 101
_ j o u r n a l _ p a g e _ l a s t 105
_cell_length_a 3.01100 _publ_Section_title
_cell_length_b 3.01100 ;
_cell_length_c 20.93000 The s t r u c t u r e o f g r a p h i t e
_cell_angle_alpha 90.00000 ;
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000 # Found i n Donohue , p p . 258−260

loop_ _ a f l o w _ p r o t o ’ A_hR2_166_c ’
_space_group_symop_id _ a f l o w _ p a r a m s ’ a , c / a , x1 ’
_space_group_symop_operation_xyz _aflow_params_values ’ 2.456 , 4.08957654723 , 0.16667 ’
1 x,y,z _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
2 −y , x−y , z _ a f l o w _ P e a r s o n ’ hR2 ’
3 −x+y , − x , z
4 y , x ,− z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
5 −x , − x+y , − z _symmetry_space_group_name_H−M "R −3 m:H"
6 x−y , − y , − z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166
7 −x , − y , − z
8 y , − x+y , − z _cell_length_a 2.45600
9 x−y , x , − z _cell_length_b 2.45600
10 −y , − x , z _cell_length_c 10.04400
11 x , x−y , z _cell_angle_alpha 90.00000
12 −x+y , y , z _cell_angle_beta 90.00000
13 x+1 / 3 , y+2 / 3 , z+2 / 3 _cell_angle_gamma 120.00000
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 loop_
16 y+1 / 3 , x+2 / 3 , − z+2 / 3 _space_group_symop_id
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 _space_group_symop_operation_xyz
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 1 x,y,z
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 2 −y , x−y , z
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 3 −x+y , − x , z
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 4 y , x ,− z
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3 5 −x , − x+y , − z
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3 6 x−y , − y , − z
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3 7 −x , − y , − z
25 x+2 / 3 , y+1 / 3 , z+1 / 3 8 y , − x+y , − z
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 9 x−y , x , − z
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 10 −y , − x , z
28 y+2 / 3 , x+1 / 3 , − z+1 / 3 11 x , x−y , z
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 12 −x+y , y , z
30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3 13 x+1 / 3 , y+2 / 3 , z+2 / 3
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 16 y+1 / 3 , x+2 / 3 , − z+2 / 3
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3 17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3 18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3 19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
loop_ 21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
_atom_site_label 22 −y+1 / 3 , − x+2 / 3 , z+2 / 3
_atom_site_type_symbol 23 x+1 / 3 , x−y+2 / 3 , z+2 / 3
_atom_site_symmetry_multiplicity 24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
_atom_site_Wyckoff_label 25 x+2 / 3 , y+1 / 3 , z+1 / 3
_atom_site_fract_x 26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
_atom_site_fract_y 27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_fract_z 28 y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_occupancy 29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
B1 B 3 a 0.00000 0.00000 0.00000 1.00000 30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
B2 B 6 c 0.00000 0.00000 0.18600 1.00000 31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
B3 B 6 c 0.00000 0.00000 0.33333 1.00000 32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
Mo1 Mo 6 c 0.00000 0.00000 0.07500 1.00000 33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
Mo2 B5 (D8i ): A5B2_hR7_166_a2c_c - POSCAR 35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
A5B2_hR7_166_a2c_c & a , c / a , x2 , x3 , x4 −−p a r a m s=3 . 0 1 1 , 6 . 9 5 1 1 7 9 0 1 0 3 , 0 . 1 8 6 ,
loop_
,→ 0 . 3 3 3 3 3 , 0 . 0 7 5 & R(− 3 )m D_{ 3d }^ 5 # 166 ( a c ^ 3 ) & hR7 & D8_i &
_atom_site_label
,→ Mo2B5 & e p s i l o n & R K i e s s l i n g , A c t a Chem. S c a n d . 1 , 893−916 (
_atom_site_type_symbol
,→ 1947 )
_atom_site_symmetry_multiplicity
1.0000000000000000
_atom_site_Wyckoff_label
1 . 5 0 5 5 0 0 0 0 0 0 0 0 0 0 −0 . 8 6 9 2 0 0 8 3 0 2 6 4 9 8 6.97666666666667
_atom_site_fract_x
0.00000000000000 1.73840166052996 6.97666666666667
_atom_site_fract_y
−1 . 5 0 5 5 0 0 0 0 0 0 0 0 0 0 −0 . 8 6 9 2 0 0 8 3 0 2 6 4 9 8 6.97666666666667
_atom_site_fract_z
B Mo
_atom_site_occupancy
5 2
C1 C 6 c 0.00000 0.00000 0.16667 1.00000
Direct
0.00000000000000 0.00000000000000 0.00000000000000 B ( 1a )
0.18600000000000 0.18600000000000 0.18600000000000 B ( 2c ) Rhombohedral Graphite: A_hR2_166_c - POSCAR
0.81400000000000 0.81400000000000 0.81400000000000 B ( 2c )
0.33333333333333 0.33333333333333 0.33333333333333 B ( 2c ) A_hR2_166_c & a , c / a , x1 −−p a r a m s=2 . 4 5 6 , 4 . 0 8 9 5 7 6 5 4 7 2 3 , 0 . 1 6 6 6 7 & R(− 3 )m
0.66666666666667 0.66666666666667 0.66666666666667 B ( 2c ) ,→ D_{ 3d }^ 5 # 166 ( c ) & hR2 & & C & r h o m b o h e d r a l g r a p h i t e & H.
0.07500000000000 0.07500000000000 0.07500000000000 Mo ( 2c ) ,→ L i p s o n and A. R. S t o k e s , P r o c . R. S o c . A M a t h . P h y s . E n g . S c i .
0.92500000000000 0.92500000000000 0.92500000000000 Mo ( 2c ) ,→ 181 , 101−105 ( 1942 )
1.0000000000000000
Rhombohedral Graphite: A_hR2_166_c - CIF 1 . 2 2 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 0 8 9 8 6 1 3 0 5 6 4 8 6 3.34800000000000
0.00000000000000 1.41797226112972 3.34800000000000
−1 . 2 2 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 0 8 9 8 6 1 3 0 5 6 4 8 6 3.34800000000000
# CIF f i l e
C
2
data_findsym−output
Direct
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.16666666666667 0.16666666666667 0.16666666666667 C ( 2c )
0.83333333333333 0.83333333333333 0.83333333333333 C ( 2c )
_chemical_name_mineral ’ rhombohedral graphite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’C’
α-B (hR12): A_hR12_166_2h - CIF
loop_
_publ_author_name # CIF f i l e
’ H. L i p s o n ’

727
data_findsym−output 12
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Direct
−0 . 0 1 0 4 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 0 4 0 0 0 0 0 0 0 0 0 0 0.34270000000000 B ( 6h )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a boron ’ 0.01040000000000 0.01040000000000 0.65730000000000 B ( 6h )
_ c h e m i c a l _ f o r m u l a _ s u m ’B’ −0 . 0 1 0 4 0 0 0 0 0 0 0 0 0 0 0.34270000000000 −0 . 0 1 0 4 0 0 0 0 0 0 0 0 0 0 B ( 6h )
0.01040000000000 0.65730000000000 0.01040000000000 B ( 6h )
loop_ 0.34270000000000 −0 . 0 1 0 4 0 0 0 0 0 0 0 0 0 0 −0 . 0 1 0 4 0 0 0 0 0 0 0 0 0 0 B ( 6h )
_publ_author_name 0.65730000000000 0.01040000000000 0.01040000000000 B ( 6h )
’ B. F . Decker ’ 0.22060000000000 0.22060000000000 0.63230000000000 B ( 6h )
’ J . S . Kasper ’ 0.22060000000000 0.63230000000000 0.22060000000000 B ( 6h )
_journal_name_full 0.36770000000000 0.77940000000000 0.77940000000000 B ( 6h )
; 0.63230000000000 0.22060000000000 0.22060000000000 B ( 6h )
Acta C r y s t a l l o g r a p h i c a 0.77940000000000 0.36770000000000 0.77940000000000 B ( 6h )
; 0.77940000000000 0.77940000000000 0.36770000000000 B ( 6h )
_ j o u r n a l _ v o l u m e 12
_ j o u r n a l _ y e a r 1959 Caswellsilverite (CrNaS2 , F51 ): ABC2_hR4_166_a_b_c - CIF
_ j o u r n a l _ p a g e _ f i r s t 503
_ j o u r n a l _ p a g e _ l a s t 506
# CIF f i l e
_publ_Section_title
;
data_findsym−output
The c r y s t a l s t r u c t u r e o f a s i m p l e r h o m b o h e d r a l form o f b o r o n
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
_chemical_name_mineral ’ C a s w e l l s i l v e r i t e ’
# Found i n Donohue , p p . 57−60
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Na S2 ’
_ a f l o w _ p r o t o ’ A_hR12_166_2h ’
loop_
_ a f l o w _ p a r a m s ’ a , c / a , x1 , z1 , x2 , z2 ’
_publ_author_name
_aflow_params_values ’ 4.908 , 2.56022616137 , 0.0104 , 0.65729 , 0.2206 , 0.6323 ’
’ F . M. R. Engelsman ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
’ G. A. Wiegers ’
_ a f l o w _ P e a r s o n ’ hR12 ’
’ F. Jellinek ’
’ B. Van Laar ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
_journal_name_full
_symmetry_space_group_name_H−M "R −3 m:H"
;
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166
Journal of Solid S t a t e Chemistry
;
_cell_length_a 4.90800
_journal_volume 6
_cell_length_b 4.90800
_ j o u r n a l _ y e a r 1973
_cell_length_c 12.56559
_ j o u r n a l _ p a g e _ f i r s t 574
_cell_angle_alpha 90.00000
_ j o u r n a l _ p a g e _ l a s t 582
_cell_angle_beta 90.00000
_publ_Section_title
_cell_angle_gamma 120.00000
;
C r y s t a l s t r u c t u r e s and m a g n e t i c s t r u c t u r e s o f some m e t a l ( I ) chromium (
loop_
,→ I I I ) s u l f i d e s and s e l e n i d e s
_space_group_symop_id
;
_space_group_symop_operation_xyz
1 x,y,z
# Found i n AMS D a t a b a s e
2 −y , x−y , z
3 −x+y , − x , z
_ a f l o w _ p r o t o ’ ABC2_hR4_166_a_b_c ’
4 y , x ,− z
_ a f l o w _ p a r a m s ’ a , c / a , x3 ’
5 −x , − x+y , − z
_aflow_params_values ’ 3.5561 , 5.44557239673 , 0.2667 ’
6 x−y , − y , − z
_ a f l o w _ S t r u k t u r b e r i c h t ’ F5_1 ’
7 −x , − y , − z
_ a f l o w _ P e a r s o n ’ hR4 ’
8 y , − x+y , − z
9 x−y , x , − z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
10 −y , − x , z
_symmetry_space_group_name_H−M "R −3 m:H"
11 x , x−y , z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166
12 −x+y , y , z
13 x+1 / 3 , y+2 / 3 , z+2 / 3
_cell_length_a 3.55610
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
_cell_length_b 3.55610
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
_cell_length_c 19.36500
16 y+1 / 3 , x+2 / 3 , − z+2 / 3
_cell_angle_alpha 90.00000
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
_cell_angle_beta 90.00000
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
_cell_angle_gamma 120.00000
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
loop_
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
_space_group_symop_id
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3
_space_group_symop_operation_xyz
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3
1 x,y,z
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
2 −y , x−y , z
25 x+2 / 3 , y+1 / 3 , z+1 / 3
3 −x+y , − x , z
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
4 y , x ,− z
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
5 −x , − x+y , − z
28 y+2 / 3 , x+1 / 3 , − z+1 / 3
6 x−y , − y , − z
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
7 −x , − y , − z
30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
8 y , − x+y , − z
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
9 x−y , x , − z
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
10 −y , − x , z
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
11 x , x−y , z
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
12 −x+y , y , z
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
13 x+1 / 3 , y+2 / 3 , z+2 / 3
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
loop_
16 y+1 / 3 , x+2 / 3 , − z+2 / 3
_atom_site_label
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3
_atom_site_type_symbol
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3
_atom_site_symmetry_multiplicity
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
_atom_site_Wyckoff_label
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
_atom_site_fract_x
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
_atom_site_fract_y
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3
_atom_site_fract_z
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3
_atom_site_occupancy
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3
B1 B 18 h 0 . 7 8 4 3 7 0 . 2 1 5 6 3 0 . 2 2 6 0 3 1 . 0 0 0 0 0
25 x+2 / 3 , y+1 / 3 , z+1 / 3
B2 B 18 h 0 . 1 9 6 1 0 0 . 8 0 3 9 0 0 . 0 2 4 5 0 1 . 0 0 0 0 0
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
α-B (hR12): A_hR12_166_2h - POSCAR 28 y+2 / 3 , x+1 / 3 , − z+1 / 3
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
A_hR12_166_2h & a , c / a , x1 , z1 , x2 , z2 −−p a r a m s=4 . 9 0 8 , 2 . 5 6 0 2 2 6 1 6 1 3 7 , 0 . 0 1 0 4 , 30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
,→ 0 . 6 5 7 2 9 , 0 . 2 2 0 6 , 0 . 6 3 2 3 & R(− 3 )m D_{ 3d }^ 5 # 166 ( h ^ 2 ) & hR12 & 31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
,→ & B & a l p h a & B. F . D e c k e r and J . S . Kasper , A c t a C r y s t . 12 , 32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
,→ 503−506 ( 1959 ) 33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
1.0000000000000000 34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
2 . 4 5 3 9 9 7 7 6 5 5 8 7 0 0 −1 . 4 1 6 8 1 6 2 7 0 5 5 2 0 0 4.18852905230400 35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
0.00000000000000 2.83363254110400 4.18852905230400 36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
−2 . 4 5 3 9 9 7 7 6 5 5 8 7 0 0 −1 . 4 1 6 8 1 6 2 7 0 5 5 2 0 0 4.18852905230400
B loop_

728
_atom_site_label 28 y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_type_symbol 29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_symmetry_multiplicity 30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_Wyckoff_label 31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_fract_x 32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_fract_y 33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_fract_z 34 −y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_occupancy 35 x+2 / 3 , x−y+1 / 3 , z+1 / 3
Cr1 Cr 3 a 0.00000 0.00000 0.00000 1.00000 36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3
Na1 Na 3 b 0.00000 0.00000 0.50000 1.00000
S1 S 6 c 0.00000 0.00000 0.26670 1.00000 loop_
_atom_site_label
Caswellsilverite (CrNaS2 , F51 ): ABC2_hR4_166_a_b_c - POSCAR _atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
ABC2_hR4_166_a_b_c & a , c / a , x3 −−p a r a m s=3 . 5 5 6 1 , 5 . 4 4 5 5 7 2 3 9 6 7 3 , 0 . 2 6 6 7 & R(−
_atom_site_fract_x
,→ 3 )m D_{ 3d }^ 5 # 166 ( a b c ) & hR4 & F5_1 & CrNaS2 &
_atom_site_fract_y
,→ C a s w e l l s i l v e r i t e & F . M. R. Engelsman , G. A. Wiegers , F .
_atom_site_fract_z
,→ J e l l i n e k , and B. van Laar , J . S o l i d S t a t e Chem. 6 , 574−582 (
_atom_site_occupancy
,→ 1973 )
O1 O 6 c 0.00000 0.00000 0.05430 1.00000
1.0000000000000000
1 . 7 7 8 0 5 0 0 0 0 0 0 0 0 0 −1 . 0 2 6 5 5 7 6 4 6 1 3 3 0 0 6.45500000000000
0.00000000000000 2.05311529226500 6.45500000000000 β-O: A_hR2_166_c - POSCAR
−1 . 7 7 8 0 5 0 0 0 0 0 0 0 0 0 −1 . 0 2 6 5 5 7 6 4 6 1 3 3 0 0 6.45500000000000
Cr Na S A_hR2_166_c & a , c / a , x1 −−p a r a m s=3 . 2 8 9 , 3 . 4 2 9 9 1 7 9 0 8 1 8 , 0 . 0 5 4 3 & R(− 3 )m
1 1 2 ,→ D_{ 3d }^ 5 # 166 ( c ) & hR2 & & O & b e t a & R. J . M e i e r and R. B.
Direct ,→ H e l m h o l d t , PRB 29 , 1387−1393 ( 1984 )
0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 1a ) 1.0000000000000000
0.50000000000000 0.50000000000000 0.50000000000000 Na ( 1b ) 1 . 6 4 4 5 0 0 0 0 0 0 0 0 0 0 −0 . 9 4 9 4 5 2 5 1 7 6 8 2 0 0 3.76033333333300
0.26670000000000 0.26670000000000 0.26670000000000 S ( 2c ) 0.00000000000000 1.89890503536500 3.76033333333300
0.73330000000000 0.73330000000000 0.73330000000000 S ( 2c ) −1 . 6 4 4 5 0 0 0 0 0 0 0 0 0 0 −0 . 9 4 9 4 5 2 5 1 7 6 8 2 0 0 3.76033333333300
O
β-O: A_hR2_166_c - CIF 2
Direct
0.05430000000000 0.05430000000000 0.05430000000000 O ( 2c )
# CIF f i l e
−0 . 0 5 4 3 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 4 3 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 4 3 0 0 0 0 0 0 0 0 0 0 O ( 2c )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM β-B (R-105): A_hR105_166_bc9h4i - CIF

_ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a oxygen ’ # CIF f i l e
_ c h e m i c a l _ f o r m u l a _ s u m ’O’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ R. J . Meier ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ b e t a Boron ’
’ R. B. H e l m h o l d t ’ _ c h e m i c a l _ f o r m u l a _ s u m ’B’
_journal_name_full
; loop_
P h y s i c a l Review B _publ_author_name
; ’ D. G e i s t ’
_ j o u r n a l _ v o l u m e 29 ’ R. K l o s s ’
_ j o u r n a l _ y e a r 1984 ’ H. F o l l n e r ’
_ j o u r n a l _ p a g e _ f i r s t 1387 _journal_name_full
_ j o u r n a l _ p a g e _ l a s t 1393 ;
_publ_Section_title Acta C r y s t a l l o g r a p h i c a B
; ;
N e u t r o n − d i f f r a c t i o n s t u d y o f $ \ a l p h a $ − and $ \ b e t a $ − o x y g e n _ j o u r n a l _ v o l u m e 26
; _ j o u r n a l _ y e a r 1970
_ j o u r n a l _ p a g e _ f i r s t 1800
_ a f l o w _ p r o t o ’ A_hR2_166_c ’ _ j o u r n a l _ p a g e _ l a s t 1802
_ a f l o w _ p a r a m s ’ a , c / a , x1 ’ _publ_Section_title
_aflow_params_values ’ 3.289 , 3.42991790818 , 0.0543 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ V e r f e i n e r u n g des $ \ beta$−rhomboedrischen Bors
_ a f l o w _ P e a r s o n ’ hR2 ’ ;

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 " # Found i n Donohue , p p . 61−78

_symmetry_space_group_name_H−M "R −3 m:H"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166 _ a f l o w _ p r o t o ’ A_hR105_166_bc9h4i ’
_ a f l o w _ p a r a m s ’ a , c / a , x2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , z6 , x7 , z7 , x8 , z8 , x9 , z9 , x10 ,
_cell_length_a 3.28900 ,→ z10 , x11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15 ’
_cell_length_b 3.28900 _aflow_params_values ’ 10.96 , 2.17974452555 , 0.3848 , 0.3843 , 0.21309 , 0.4895 ,
_cell_length_c 11.28100 ,→ 0 . 2 1 7 8 0 , 0 . 3 8 7 3 , 0 . 5 6 8 9 9 , 0 . 1 9 9 1 , 0 . 5 0 6 0 9 , 0 . 1 9 8 3 , 0 . 6 8 7 4 0 , 0 . 1 0 3 2 ,
_cell_angle_alpha 90.00000 ,→ 0 . 4 9 2 0 9 , 0 . 9 9 3 3 , 0 . 6 6 9 8 0 , 0 . 1 0 0 8 , 0 . 8 3 7 4 0 , 0 . 0 0 2 5 , 0 . 1 6 8 0 1 , 0 . 3 6 2 2 ,
_cell_angle_beta 90.00000 ,→ 0 . 5 8 1 0 9 , 0 . 0 9 7 6 , 0 . 3 7 6 5 , 0 . 6 8 2 6 1 , 0 . 2 0 2 4 , 0 . 1 6 7 3 , 0 . 5 5 2 0 9 , 0 . 8 9 2 1 ,
_cell_angle_gamma 120.00000 ,→ 0 . 1 7 7 7 , 0 . 3 4 7 3 , 0 . 0 0 3 3 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
loop_ _ a f l o w _ P e a r s o n ’ hR105 ’
_space_group_symop_id
_space_group_symop_operation_xyz _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 "
1 x,y,z _symmetry_space_group_name_H−M "R −3 m:H"
2 −y , x−y , z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166
3 −x+y , − x , z
4 y , x ,− z _cell_length_a 10.96000
5 −x , − x+y , − z _cell_length_b 10.96000
6 x−y , − y , − z _cell_length_c 23.89000
7 −x , − y , − z _cell_angle_alpha 90.00000
8 y , − x+y , − z _cell_angle_beta 90.00000
9 x−y , x , − z _cell_angle_gamma 120.00000
10 −y , − x , z
11 x , x−y , z loop_
12 −x+y , y , z _space_group_symop_id
13 x+1 / 3 , y+2 / 3 , z+2 / 3 _space_group_symop_operation_xyz
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 1 x,y,z
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 2 −y , x−y , z
16 y+1 / 3 , x+2 / 3 , − z+2 / 3 3 −x+y , − x , z
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 4 y , x ,− z
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 5 −x , − x+y , − z
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 6 x−y , − y , − z
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 7 −x , − y , − z
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 8 y , − x+y , − z
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3 9 x−y , x , − z
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3 10 −y , − x , z
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3 11 x , x−y , z
25 x+2 / 3 , y+1 / 3 , z+1 / 3 12 −x+y , y , z
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 13 x+1 / 3 , y+2 / 3 , z+2 / 3
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3

729
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 −0 . 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0.82230000000000 0.65270000000000 B ( 12i )
16 y+1 / 3 , x+2 / 3 , − z+2 / 3 0.17770000000000 0.00330000000000 0.34730000000000 B ( 12i )
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 0.17770000000000 0.34730000000000 0.00330000000000 B ( 12i )
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 0.34730000000000 0.00330000000000 0.17770000000000 B ( 12i )
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 0.34730000000000 0.17770000000000 0.00330000000000 B ( 12i )
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 0.65270000000000 −0 . 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0.82230000000000 B ( 12i )
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 0.65270000000000 0.82230000000000 −0 . 0 0 3 3 0 0 0 0 0 0 0 0 0 0 B ( 12i )
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3 0.82230000000000 −0 . 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0.65270000000000 B ( 12i )
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3 0.82230000000000 0.65270000000000 −0 . 0 0 3 3 0 0 0 0 0 0 0 0 0 0 B ( 12i )
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3 0.50000000000000 0.50000000000000 0.50000000000000 B ( 1b )
25 x+2 / 3 , y+1 / 3 , z+1 / 3 0.38480000000000 0.38480000000000 0.38480000000000 B ( 2c )
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 0.61520000000000 0.61520000000000 0.61520000000000 B ( 2c )
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 0.10080000000000 0.10080000000000 0.83740000000000 B ( 6h )
28 y+2 / 3 , x+1 / 3 , − z+1 / 3 0.10080000000000 0.83740000000000 0.10080000000000 B ( 6h )
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 0.16260000000000 0.89920000000000 0.89920000000000 B ( 6h )
30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3 0.83740000000000 0.10080000000000 0.10080000000000 B ( 6h )
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 0.89920000000000 0.16260000000000 0.89920000000000 B ( 6h )
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 0.89920000000000 0.89920000000000 0.16260000000000 B ( 6h )
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 0.00250000000000 0.00250000000000 0.16800000000000 B ( 6h )
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3 −0 . 0 0 2 5 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 2 5 0 0 0 0 0 0 0 0 0 0 0.83200000000000 B ( 6h )
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3 0.00250000000000 0.16800000000000 0.00250000000000 B ( 6h )
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3 −0 . 0 0 2 5 0 0 0 0 0 0 0 0 0 0 0.83200000000000 −0 . 0 0 2 5 0 0 0 0 0 0 0 0 0 0 B ( 6h )
0.16800000000000 0.00250000000000 0.00250000000000 B ( 6h )
loop_ 0.83200000000000 −0 . 0 0 2 5 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 2 5 0 0 0 0 0 0 0 0 0 0 B ( 6h )
_atom_site_label 0.21310000000000 0.38430000000000 0.38430000000000 B ( 6h )
_atom_site_type_symbol 0.38430000000000 0.21310000000000 0.38430000000000 B ( 6h )
_atom_site_symmetry_multiplicity 0.38430000000000 0.38430000000000 0.21310000000000 B ( 6h )
_atom_site_Wyckoff_label 0.61570000000000 0.61570000000000 0.78690000000000 B ( 6h )
_atom_site_fract_x 0.61570000000000 0.78690000000000 0.61570000000000 B ( 6h )
_atom_site_fract_y 0.78690000000000 0.61570000000000 0.61570000000000 B ( 6h )
_atom_site_fract_z 0.21780000000000 0.48950000000000 0.48950000000000 B ( 6h )
_atom_site_occupancy 0.48950000000000 0.21780000000000 0.48950000000000 B ( 6h )
B1 B 3 b 0.00000 0.00000 0.50000 1.00000 0.48950000000000 0.48950000000000 0.21780000000000 B ( 6h )
B2 B 6 c 0.00000 0.00000 0.38480 1.00000 0.51050000000000 0.51050000000000 0.78220000000000 B ( 6h )
B3 B 18 h 0 . 0 5 7 0 7 − 0 . 0 5 7 0 7 0 . 3 2 7 2 3 1.00000 0.51050000000000 0.78220000000000 0.51050000000000 B ( 6h )
B4 B 18 h 0 . 4 2 3 9 0 0 . 5 7 6 1 0 0 . 0 6 5 6 0 1.00000 0.78220000000000 0.51050000000000 0.51050000000000 B ( 6h )
B5 B 18 h 0 . 2 7 2 7 7 0 . 7 2 7 2 3 0 . 1 1 4 5 3 1.00000 0.38730000000000 0.38730000000000 0.56900000000000 B ( 6h )
B6 B 18 h 0 . 8 9 7 6 7 0 . 1 0 2 3 3 0 . 3 0 1 4 3 1.00000 0.38730000000000 0.56900000000000 0.38730000000000 B ( 6h )
B7 B 18 h 0 . 1 7 0 3 0 0 . 8 2 9 7 0 0 . 0 2 8 0 0 1.00000 0.43100000000000 0.61270000000000 0.61270000000000 B ( 6h )
B8 B 18 h 0 . 8 7 0 3 7 0 . 1 2 9 6 3 0 . 2 3 2 8 3 1.00000 0.56900000000000 0.38730000000000 0.38730000000000 B ( 6h )
B9 B 18 h 0 . 7 7 4 5 0 0 . 2 2 5 5 0 0 . 2 1 8 8 0 1.00000 0.61270000000000 0.43100000000000 0.61270000000000 B ( 6h )
B10 B 18 h 0 . 0 8 7 8 0 − 0 . 0 8 7 8 0 0 . 0 1 3 0 0 1.00000 0.61270000000000 0.61270000000000 0.43100000000000 B ( 6h )
B11 B 18 h − 0 . 0 5 5 1 7 0 . 0 5 5 1 7 0 . 0 5 7 6 7 1.00000 0.19910000000000 0.19910000000000 0.50610000000000 B ( 6h )
B12 B 36 i 0 . 3 4 8 5 7 − 0 . 0 8 3 9 7 0 . 0 1 3 6 3 1.00000 0.19910000000000 0.50610000000000 0.19910000000000 B ( 6h )
B13 B 36 i 0 . 2 8 9 3 3 0 . 8 8 4 7 7 0 . 0 8 7 1 7 1.00000 0.49390000000000 0.80090000000000 0.80090000000000 B ( 6h )
B14 B 36 i − 0 . 0 3 6 5 3 0 . 3 1 1 7 3 0 . 2 0 3 8 3 1.00000 0.50610000000000 0.19910000000000 0.19910000000000 B ( 6h )
B15 B 36 i 0 . 0 0 1 6 0 0 . 1 7 2 8 0 0 . 1 7 6 1 0 1.00000 0.80090000000000 0.49390000000000 0.80090000000000 B ( 6h )
0.80090000000000 0.80090000000000 0.49390000000000 B ( 6h )
β-B (R-105): A_hR105_166_bc9h4i - POSCAR 0.19830000000000 0.19830000000000 0.68740000000000 B ( 6h )
0.19830000000000 0.68740000000000 0.19830000000000 B ( 6h )
0.31260000000000 0.80170000000000 0.80170000000000 B ( 6h )
A_hR105_166_bc9h4i & a , c / a , x2 , x3 , z3 , x4 , z4 , x5 , z5 , x6 , z6 , x7 , z7 , x8 , z8 , x9 , z9 ,
0.68740000000000 0.19830000000000 0.19830000000000 B ( 6h )
,→ x10 , z10 , x11 , z11 , x12 , y12 , z12 , x13 , y13 , z13 , x14 , y14 , z14 , x15 , y15 , z15
0.80170000000000 0.31260000000000 0.80170000000000 B ( 6h )
,→ −−p a r a m s=1 0 . 9 6 , 2 . 1 7 9 7 4 4 5 2 5 5 5 , 0 . 3 8 4 8 , 0 . 3 8 4 3 , 0 . 2 1 3 0 9 , 0 . 4 8 9 5 ,
0.80170000000000 0.80170000000000 0.31260000000000 B ( 6h )
,→ 0 . 2 1 7 8 0 , 0 . 3 8 7 3 , 0 . 5 6 8 9 9 , 0 . 1 9 9 1 , 0 . 5 0 6 0 9 , 0 . 1 9 8 3 , 0 . 6 8 7 4 0 , 0 . 1 0 3 2 ,
0.10320000000000 0.10320000000000 0.49210000000000 B ( 6h )
,→ 0 . 4 9 2 0 9 , 0 . 9 9 3 3 , 0 . 6 6 9 8 0 , 0 . 1 0 0 8 , 0 . 8 3 7 4 0 , 0 . 0 0 2 5 , 0 . 1 6 8 0 1 , 0 . 3 6 2 2 ,
0.10320000000000 0.49210000000000 0.10320000000000 B ( 6h )
,→ 0 . 5 8 1 0 9 , 0 . 0 9 7 6 , 0 . 3 7 6 5 , 0 . 6 8 2 6 1 , 0 . 2 0 2 4 , 0 . 1 6 7 3 , 0 . 5 5 2 0 9 , 0 . 8 9 2 1 ,
0.49210000000000 0.10320000000000 0.10320000000000 B ( 6h )
,→ 0 . 1 7 7 7 , 0 . 3 4 7 3 , 0 . 0 0 3 3 & R(− 3 )m D_{ 3d }^ 5 # 166 ( bch ^ 9 i ^ 4 ) &
0.50790000000000 0.89680000000000 0.89680000000000 B ( 6h )
,→ hR105 & & B & b e t a ( R−105 ) & D. G e i s t , R. K l o s s and H. F o l l n e r ,
0.89680000000000 0.50790000000000 0.89680000000000 B ( 6h )
,→ A c t a C r y s t . B 26 , 1800−1802 ( 1970 )
0.89680000000000 0.89680000000000 0.50790000000000 B ( 6h )
1.0000000000000000
0.00670000000000 0.00670000000000 0.33020000000000 B ( 6h )
5 . 4 7 9 2 9 8 8 8 3 5 2 0 0 0 −3 . 1 6 3 4 7 4 6 8 5 3 7 1 0 0 7.96232451361300
−0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 0.66980000000000 B ( 6h )
0.00000000000000 6.32694937074100 7.96232451361300
0.00670000000000 0.33020000000000 0.00670000000000 B ( 6h )
−5 . 4 7 9 2 9 8 8 8 3 5 2 0 0 0 −3 . 1 6 3 4 7 4 6 8 5 3 7 1 0 0 7.96232451361300
−0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 0.66980000000000 −0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 B ( 6h )
B
0.33020000000000 0.00670000000000 0.00670000000000 B ( 6h )
105
0.66980000000000 −0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 B ( 6h )
Direct
0.09760000000000 0.36220000000000 0.58110000000000 B ( 12i )
−0 . 0 9 7 6 0 0 0 0 0 0 0 0 0 0 0.41890000000000 0.63780000000000 B ( 12i ) CaC6 : A6B_hR7_166_g_a - CIF
0.09760000000000 0.58110000000000 0.36220000000000 B ( 12i )
−0 . 0 9 7 6 0 0 0 0 0 0 0 0 0 0 0.63780000000000 0.41890000000000 B ( 12i ) # CIF f i l e
0.36220000000000 0.09760000000000 0.58110000000000 B ( 12i )
0.36220000000000 0.58110000000000 0.09760000000000 B ( 12i ) data_findsym−output
0 . 4 1 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 7 6 0 0 0 0 0 0 0 0 0 0 0.63780000000000 B ( 12i ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.41890000000000 0 . 6 3 7 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 7 6 0 0 0 0 0 0 0 0 0 0 B ( 12i )
0.58110000000000 0.09760000000000 0.36220000000000 B ( 12i ) _chemical_name_mineral ’ ’
0.58110000000000 0.36220000000000 0.09760000000000 B ( 12i ) _ c h e m i c a l _ f o r m u l a _ s u m ’ Ca C6 ’
0 . 6 3 7 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 7 6 0 0 0 0 0 0 0 0 0 0 0.41890000000000 B ( 12i )
0.63780000000000 0 . 4 1 8 9 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 7 6 0 0 0 0 0 0 0 0 0 0 B ( 12i ) loop_
0.20240000000000 0.37650000000000 0.68260000000000 B ( 12i ) _publ_author_name
0.20240000000000 0.68260000000000 0.37650000000000 B ( 12i ) ’ N. Emery ’
0.31740000000000 0.62350000000000 0.79760000000000 B ( 12i ) ’ C. H\ ’ { e } r o l d ’
0.31740000000000 0.79760000000000 0.62350000000000 B ( 12i ) ’ M. d ’ A s t u t o ’
0.37650000000000 0.20240000000000 0.68260000000000 B ( 12i ) ’ V. G a r c i a ’
0.37650000000000 0.68260000000000 0.20240000000000 B ( 12i ) ’ Ch. B e l l i n ’
0.62350000000000 0.31740000000000 0.79760000000000 B ( 12i ) ’ J . F . Mar \ ^ { e } ch \ ’ { e } ’
0.62350000000000 0.79760000000000 0.31740000000000 B ( 12i ) ’ P. Lagrange , ’
0.68260000000000 0.20240000000000 0.37650000000000 B ( 12i ) ’ G. L o u p i a s ’
0.68260000000000 0.37650000000000 0.20240000000000 B ( 12i ) _journal_name_full
0.79760000000000 0.31740000000000 0.62350000000000 B ( 12i ) ;
0.79760000000000 0.62350000000000 0.31740000000000 B ( 12i ) P h y s i c a l Review L e t t e r s
0.10790000000000 0.44790000000000 0.83270000000000 B ( 12i ) ;
0.10790000000000 0.83270000000000 0.44790000000000 B ( 12i ) _ j o u r n a l _ v o l u m e 95
0.16730000000000 0.55210000000000 0.89210000000000 B ( 12i ) _ j o u r n a l _ y e a r 2005
0.16730000000000 0.89210000000000 0.55210000000000 B ( 12i ) _ j o u r n a l _ p a g e _ f i r s t 087003
0.44790000000000 0.10790000000000 0.83270000000000 B ( 12i ) _ j o u r n a l _ p a g e _ l a s t 087003
0.44790000000000 0.83270000000000 0.10790000000000 B ( 12i ) _publ_Section_title
0.55210000000000 0.16730000000000 0.89210000000000 B ( 12i ) ;
0.55210000000000 0.89210000000000 0.16730000000000 B ( 12i ) S u p e r c o n d u c t i v i t y o f Bulk CaC6
0.83270000000000 0.10790000000000 0.44790000000000 B ( 12i ) ;
0.83270000000000 0.44790000000000 0.10790000000000 B ( 12i )
0.89210000000000 0.16730000000000 0.55210000000000 B ( 12i ) _ a f l o w _ p r o t o ’ A6B_hR7_166_g_a ’
0.89210000000000 0.55210000000000 0.16730000000000 B ( 12i ) _ a f l o w _ p a r a m s ’ a , c / a , x2 ’
0.00330000000000 0.17770000000000 0.34730000000000 B ( 12i ) _aflow_params_values ’ 4.33304 , 3.13251204697 , 0.16667 ’
0.00330000000000 0.34730000000000 0.17770000000000 B ( 12i ) _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
−0 . 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0.65270000000000 0.82230000000000 B ( 12i ) _ a f l o w _ P e a r s o n ’ hR7 ’

730
 _ j o u r n a l _ p a g e _ l a s t 414
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2 " _publ_Section_title
_symmetry_space_group_name_H−M "R −3 m:H" ;
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 166 A n e u t r o n powder i n v e s t i g a t i o n o f t h e h i g h − t e m p e r a t u r e s t r u c t u r e and
,→ p h a s e t r a n s i t i o n i n LiNbO$_3$
_cell_length_a 4.33304 ;
_cell_length_b 4.33304
_cell_length_c 13.57330 _ a f l o w _ p r o t o ’ ABC3_hR10_167_a_b_e ’
_cell_angle_alpha 90.00000 _ a f l o w _ p a r a m s ’ a , c / a , x3 ’
_cell_angle_beta 90.00000 _a fl ow_ par am s_v al ues ’ 5.285 , 2.62039735099 , 0.85756666666667 ’
_cell_angle_gamma 120.00000 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ P e a r s o n ’ hR10 ’
loop_
_space_group_symop_id _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2c "
_space_group_symop_operation_xyz _symmetry_space_group_name_H−M "R −3 c :H"
1 x,y,z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 167
2 −y , x−y , z
3 −x+y , − x , z _cell_length_a 5.28500
4 y , x ,− z _cell_length_b 5.28500
5 −x , − x+y , − z _cell_length_c 13.84880
6 x−y , − y , − z _cell_angle_alpha 90.00000
7 −x , − y , − z _cell_angle_beta 90.00000
8 y , − x+y , − z _cell_angle_gamma 120.00000
9 x−y , x , − z
10 −y , − x , z loop_
11 x , x−y , z _space_group_symop_id
12 −x+y , y , z _space_group_symop_operation_xyz
13 x+1 / 3 , y+2 / 3 , z+2 / 3 1 x,y,z
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3 2 −y , x−y , z
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3 3 −x+y , − x , z
16 y+1 / 3 , x+2 / 3 , − z+2 / 3 4 y , x , − z+1 / 2
17 −x+1 / 3 , − x+y+2 / 3 , − z+2 / 3 5 −x , − x+y , − z+1 / 2
18 x−y+1 / 3 , − y+2 / 3 , − z+2 / 3 6 x−y , − y , − z+1 / 2
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3 7 −x , − y , − z
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3 8 y , − x+y , − z
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3 9 x−y , x , − z
22 −y+1 / 3 , − x+2 / 3 , z+2 / 3 10 −y , − x , z+1 / 2
23 x+1 / 3 , x−y+2 / 3 , z+2 / 3 11 x , x−y , z+1 / 2
24 −x+y+1 / 3 , y+2 / 3 , z+2 / 3 12 −x+y , y , z+1 / 2
25 x+2 / 3 , y+1 / 3 , z+1 / 3 13 x+1 / 3 , y+2 / 3 , z+2 / 3
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3 14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3 15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
28 y+2 / 3 , x+1 / 3 , − z+1 / 3 16 y+1 / 3 , x+2 / 3 , − z+1 / 6
29 −x+2 / 3 , − x+y+1 / 3 , − z+1 / 3 17 −x+1 / 3 , − x+y+2 / 3 , − z+1 / 6
30 x−y+2 / 3 , − y+1 / 3 , − z+1 / 3 18 x−y+1 / 3 , − y+2 / 3 , − z+1 / 6
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3 19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3 20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3 21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
34 −y+2 / 3 , − x+1 / 3 , z+1 / 3 22 −y+1 / 3 , − x+2 / 3 , z+1 / 6
35 x+2 / 3 , x−y+1 / 3 , z+1 / 3 23 x+1 / 3 , x−y+2 / 3 , z+1 / 6
36 −x+y+2 / 3 , y+1 / 3 , z+1 / 3 24 −x+y+1 / 3 , y+2 / 3 , z+1 / 6
25 x+2 / 3 , y+1 / 3 , z+1 / 3
loop_ 26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
_atom_site_label 27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_type_symbol 28 y+2 / 3 , x+1 / 3 , − z+5 / 6
_atom_site_symmetry_multiplicity 29 −x+2 / 3 , − x+y+1 / 3 , − z+5 / 6
_atom_site_Wyckoff_label 30 x−y+2 / 3 , − y+1 / 3 , − z+5 / 6
_atom_site_fract_x 31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
_atom_site_fract_y 32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
_atom_site_fract_z 33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
_atom_site_occupancy 34 −y+2 / 3 , − x+1 / 3 , z+5 / 6
Ca1 Ca 3 a 0.00000 0.00000 0.00000 1.00000 35 x+2 / 3 , x−y+1 / 3 , z+5 / 6
C1 C 18 g 0 . 6 6 6 6 7 0 . 0 0 0 0 0 0 . 5 0 0 0 0 1 . 0 0 0 0 0 36 −x+y+2 / 3 , y+1 / 3 , z+5 / 6

CaC6 : A6B_hR7_166_g_a - POSCAR loop_

_atom_site_label
_atom_site_type_symbol
A6B_hR7_166_g_a & a , c / a , x2 −−p a r a m s=4 . 3 3 3 0 4 , 3 . 1 3 2 5 1 2 0 4 6 9 7 , 0 . 1 6 6 6 7 & R(− 3
_atom_site_symmetry_multiplicity
,→ )m D_{ 3d }^ 5 # 166 ( ag ) & hR7 & & CaC6 & & Emery e t a l . PRB 95
_atom_site_Wyckoff_label
,→ , 087003 ( 2005 )
_atom_site_fract_x
1.0000000000000000
_atom_site_fract_y
2 . 1 6 6 5 1 9 2 6 0 8 9 4 9 6 −1 . 2 5 0 8 4 0 4 7 8 4 8 2 2 2 4.52443282517947
_atom_site_fract_z
0.00000000000000 2.50168095696443 4.52443282517947
_atom_site_occupancy
−2 . 1 6 6 5 1 9 2 6 0 8 9 4 9 6 −1 . 2 5 0 8 4 0 4 7 8 4 8 2 2 2 4.52443282517947
Li1 Li 6 a 0.00000 0.00000 0.25000 1.00000
C Ca
Nb1 Nb 6 b 0.00000 0.00000 0.00000 1.00000
6 1
O1 O 18 e 0 . 3 9 2 4 3 0 . 0 0 0 0 0 0 . 2 5 0 0 0 1 . 0 0 0 0 0
Direct
0.16666666666667 0.50000000000000 0.83333333333333 C ( 6g )
0.16666666666667 0.83333333333333 0.50000000000000 C ( 6g ) Paraelectric LiNbO3 : ABC3_hR10_167_a_b_e - POSCAR
0.50000000000000 0.16666666666667 0.83333333333333 C ( 6g )
0.50000000000000 0.83333333333333 0.16666666666667 C ( 6g ) ABC3_hR10_167_a_b_e & a , c / a , x3 −−p a r a m s=5 . 2 8 5 , 2 . 6 2 0 3 9 7 3 5 0 9 9 ,
0.83333333333333 0.16666666666667 0.50000000000000 C ( 6g ) ,→ 0 . 8 5 7 5 6 6 6 6 6 6 6 6 6 7 & R(− 3 ) c D_{ 3d }^ 6 # 167 ( a b e ) & hR10 & &
0.83333333333333 0.50000000000000 0.16666666666667 C ( 6g ) ,→ LiNbO3 & P a r a e l e c t r i c & H. Boysen and F . A l t o r f e r , Acta C r y s t .
0.00000000000000 0.00000000000000 0.00000000000000 Ca ( 1a ) ,→ B 50 , 405−414 ( 1994 )
1.0000000000000000
Paraelectric LiNbO3 : ABC3_hR10_167_a_b_e - CIF 2 . 6 4 2 5 0 0 0 0 0 0 0 0 0 0 −1 . 5 2 5 6 4 8 0 8 6 3 3 3 5 9 4.61626666666072
0.00000000000000 3.05129617266717 4.61626666666072
−2 . 6 4 2 5 0 0 0 0 0 0 0 0 0 0 −1 . 5 2 5 6 4 8 0 8 6 3 3 3 5 9 4.61626666666072
# CIF f i l e
Li Ni O
2 2 6
data_findsym−output
Direct
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.25000000000000 0.25000000000000 0.25000000000000 Li ( 2a )
0.75000000000000 0.75000000000000 0.75000000000000 Li ( 2a )
_chemical_name_mineral ’ ’
0.00000000000000 0.00000000000000 0.00000000000000 Nb ( 2b )
_ c h e m i c a l _ f o r m u l a _ s u m ’ L i Nb O3 ’
0.50000000000000 0.50000000000000 0.50000000000000 Nb ( 2b )
0.14243333333333 0.35756666666667 0.75000000000000 O ( 6e )
loop_
0.25000000000000 0.85756666666667 0.64243333333333 O ( 6e )
_publ_author_name
0.35756666666667 0.75000000000000 0.14243333333333 O ( 6e )
’ H. Boysen ’
0.64243333333333 0.25000000000000 0.85756666666667 O ( 6e )
’ F. Altorfer ’
0.75000000000000 0.14243333333333 0.35756666666667 O ( 6e )
_journal_name_full
0.85756666666667 0.64243333333333 0.25000000000000 O ( 6e )
;
Acta C r y s t a l l o g r a p h i c a B
; Calcite (CaCO3 , G01 ): ABC3_hR10_167_a_b_e - CIF
_ j o u r n a l _ v o l u m e 50
_ j o u r n a l _ y e a r 1994 # CIF f i l e
_ j o u r n a l _ p a g e _ f i r s t 405

731
data_findsym−output C Ca O
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 2 2 6
Direct
_chemical_name_mineral ’ Calcite ’ 0.25000000000000 0.25000000000000 0.25000000000000 C ( 2a )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ca C O3 ’ 0.75000000000000 0.75000000000000 0.75000000000000 C ( 2a )
0.00000000000000 0.00000000000000 0.00000000000000 Ca ( 2b )
loop_ 0.50000000000000 0.50000000000000 0.50000000000000 Ca ( 2b )
_publ_author_name −0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.50670000000000 O ( 6e )
’ S . A. M a r k g r a f ’ 0.00670000000000 0.75000000000000 0.49330000000000 O ( 6e )
’ R. J . Reeder ’ 0.25000000000000 0.50670000000000 −0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 O ( 6e )
_journal_name_full 0.49330000000000 0.00670000000000 0.75000000000000 O ( 6e )
; 0.50670000000000 −0 . 0 0 6 7 0 0 0 0 0 0 0 0 0 0 0.25000000000000 O ( 6e )
American M i n e r a l o g i s t 0.75000000000000 0.49330000000000 0.00670000000000 O ( 6e )
;
_ j o u r n a l _ v o l u m e 70 Corundum (Al2 O3 , D51 ): A2B3_hR10_167_c_e - CIF
_ j o u r n a l _ y e a r 1985
_ j o u r n a l _ p a g e _ f i r s t 590
# CIF f i l e
_ j o u r n a l _ p a g e _ l a s t 600
_publ_Section_title
data_findsym−output
;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
H i g h − t e m p e r a t u r e s t r u c t u r e r e f i n e m e n t s o f c a l c i t e and m a g n e s i t e
;
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Corundum ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al2 O3 ’
# Found i n AMS D a t a b a s e
loop_
_ a f l o w _ p r o t o ’ ABC3_hR10_167_a_b_e ’
_publ_author_name
_ a f l o w _ p a r a m s ’ a , c / a , x3 ’
’ L a r r y W. F i n g e r ’
_aflow_params_values ’ 4.988 , 3.42040898156 , 0.5067 ’
’ R o b e r t M. Hazen ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ G0_1 ’
_journal_name_full
_ a f l o w _ P e a r s o n ’ hR10 ’
;
Journal of Applied Physics
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2c "
;
_symmetry_space_group_name_H−M "R −3 c :H"
_ j o u r n a l _ v o l u m e 49
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 167
_ j o u r n a l _ y e a r 1978
_ j o u r n a l _ p a g e _ f i r s t 5823
_cell_length_a 4.98800
_ j o u r n a l _ p a g e _ l a s t 5826
_cell_length_b 4.98800
_publ_Section_title
_cell_length_c 17.06100
;
_cell_angle_alpha 90.00000
C r y s t a l s t r u c t u r e and c o m p r e s s i o n o f r u b y t o 46 k b a r
_cell_angle_beta 90.00000
;
_cell_angle_gamma 120.00000
_ a f l o w _ p r o t o ’ A2B3_hR10_167_c_e ’
loop_
_ a f l o w _ p a r a m s ’ a , c / a , x1 , x2 ’
_space_group_symop_id
_aflow_params_values ’ 4.7607 , 2.72957758313 , 0.35216 , 0.5561 ’
_space_group_symop_operation_xyz
_ a f l o w _ S t r u k t u r b e r i c h t ’ D5_1 ’
1 x,y,z
_ a f l o w _ P e a r s o n ’ hR10 ’
2 −y , x−y , z
3 −x+y , − x , z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−R 3 2c "
4 y , x , − z+1 / 2
_symmetry_space_group_name_H−M "R −3 c :H"
5 −x , − x+y , − z+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 167
6 x−y , − y , − z+1 / 2
7 −x , − y , − z
_cell_length_a 4.76070
8 y , − x+y , − z
_cell_length_b 4.76070
9 x−y , x , − z
_cell_length_c 12.99470
10 −y , − x , z+1 / 2
_cell_angle_alpha 90.00000
11 x , x−y , z+1 / 2
_cell_angle_beta 90.00000
12 −x+y , y , z+1 / 2
_cell_angle_gamma 120.00000
13 x+1 / 3 , y+2 / 3 , z+2 / 3
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
loop_
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
_space_group_symop_id
16 y+1 / 3 , x+2 / 3 , − z+1 / 6
_space_group_symop_operation_xyz
17 −x+1 / 3 , − x+y+2 / 3 , − z+1 / 6
1 x,y,z
18 x−y+1 / 3 , − y+2 / 3 , − z+1 / 6
2 −y , x−y , z
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
3 −x+y , − x , z
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
4 y , x , − z+1 / 2
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
5 −x , − x+y , − z+1 / 2
22 −y+1 / 3 , − x+2 / 3 , z+1 / 6
6 x−y , − y , − z+1 / 2
23 x+1 / 3 , x−y+2 / 3 , z+1 / 6
7 −x , − y , − z
24 −x+y+1 / 3 , y+2 / 3 , z+1 / 6
8 y , − x+y , − z
25 x+2 / 3 , y+1 / 3 , z+1 / 3
9 x−y , x , − z
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
10 −y , − x , z+1 / 2
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
11 x , x−y , z+1 / 2
28 y+2 / 3 , x+1 / 3 , − z+5 / 6
12 −x+y , y , z+1 / 2
29 −x+2 / 3 , − x+y+1 / 3 , − z+5 / 6
13 x+1 / 3 , y+2 / 3 , z+2 / 3
30 x−y+2 / 3 , − y+1 / 3 , − z+5 / 6
14 −y+1 / 3 , x−y+2 / 3 , z+2 / 3
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
15 −x+y+1 / 3 , − x+2 / 3 , z+2 / 3
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
16 y+1 / 3 , x+2 / 3 , − z+1 / 6
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
17 −x+1 / 3 , − x+y+2 / 3 , − z+1 / 6
34 −y+2 / 3 , − x+1 / 3 , z+5 / 6
18 x−y+1 / 3 , − y+2 / 3 , − z+1 / 6
35 x+2 / 3 , x−y+1 / 3 , z+5 / 6
19 −x+1 / 3 , − y+2 / 3 , − z+2 / 3
36 −x+y+2 / 3 , y+1 / 3 , z+5 / 6
20 y+1 / 3 , − x+y+2 / 3 , − z+2 / 3
21 x−y+1 / 3 , x+2 / 3 , − z+2 / 3
loop_
22 −y+1 / 3 , − x+2 / 3 , z+1 / 6
_atom_site_label
23 x+1 / 3 , x−y+2 / 3 , z+1 / 6
_atom_site_type_symbol
24 −x+y+1 / 3 , y+2 / 3 , z+1 / 6
_atom_site_symmetry_multiplicity
25 x+2 / 3 , y+1 / 3 , z+1 / 3
_atom_site_Wyckoff_label
26 −y+2 / 3 , x−y+1 / 3 , z+1 / 3
_atom_site_fract_x
27 −x+y+2 / 3 , − x+1 / 3 , z+1 / 3
_atom_site_fract_y
28 y+2 / 3 , x+1 / 3 , − z+5 / 6
_atom_site_fract_z
29 −x+2 / 3 , − x+y+1 / 3 , − z+5 / 6
_atom_site_occupancy
30 x−y+2 / 3 , − y+1 / 3 , − z+5 / 6
C1 C 6 a 0.00000 0.00000 0.25000 1.00000
31 −x+2 / 3 , − y+1 / 3 , − z+1 / 3
Ca1 Ca 6 b 0.00000 0.00000 0.00000 1.00000
32 y+2 / 3 , − x+y+1 / 3 , − z+1 / 3
O1 O 18 e 0 . 7 4 3 3 0 0 . 0 0 0 0 0 0 . 2 5 0 0 0 1 . 0 0 0 0 0
33 x−y+2 / 3 , x+1 / 3 , − z+1 / 3
34 −y+2 / 3 , − x+1 / 3 , z+5 / 6
Calcite (CaCO3 , G01 ): ABC3_hR10_167_a_b_e - POSCAR 35 x+2 / 3 , x−y+1 / 3 , z+5 / 6
36 −x+y+2 / 3 , y+1 / 3 , z+5 / 6
ABC3_hR10_167_a_b_e & a , c / a , x3 −−p a r a m s=4 . 9 8 8 , 3 . 4 2 0 4 0 8 9 8 1 5 6 , 0 . 5 0 6 7 & R(−
,→ 3 ) c D^{ 6 } _ { 3d } # 167 ( a b e ) & hR10 & G0_1 & CaCO3 & C a l c i t e & loop_
,→ S . A. M a r k g r a f and R. J . Reeder , Am. M i n e r a l . 70 , 590−600 ( 1985 _atom_site_label
,→ ) _atom_site_type_symbol
1.0000000000000000 _atom_site_symmetry_multiplicity
2 . 4 9 4 0 0 0 0 0 0 0 0 0 0 0 −1 . 4 3 9 9 1 1 5 7 1 3 5 9 0 0 5.68700000000000 _atom_site_Wyckoff_label
0.00000000000000 2.87982314271800 5.68700000000000 _atom_site_fract_x
−2 . 4 9 4 0 0 0 0 0 0 0 0 0 0 0 −1 . 4 3 9 9 1 1 5 7 1 3 5 9 0 0 5.68700000000000 _atom_site_fract_y

732
_atom_site_fract_z _atom_site_fract_y
_atom_site_occupancy _atom_site_fract_z
Al1 Al 12 c 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 3 5 2 1 6 1 . 0 0 0 0 0 _atom_site_occupancy
O1 O 18 e 0 . 3 0 6 1 0 0 . 0 0 0 0 0 0 . 2 5 0 0 0 1 . 0 0 0 0 0 Ni1 Ni 3 b 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 3 d 0.50000 0.00000 0.50000 1.00000
Corundum (Al2 O3 , D51 ): A2B3_hR10_167_c_e - POSCAR Mg1 Mg 6 f 0.50000 0.00000 0.16300 1.00000
Mg2 Mg 6 i 0.11410 0.22820 0.00000 1.00000
A2B3_hR10_167_c_e & a , c / a , x1 , x2 −−p a r a m s=4 . 7 6 0 7 , 2 . 7 2 9 5 7 7 5 8 3 1 3 , 0 . 3 5 2 1 6 ,
,→ 0 . 5 5 6 1 & R(− 3 ) c D^{ 6 } _ { 3d } # 167 ( c e ) & hR10 & D5_1 & Al2O3 & Mg2 Ni (Ca ): A2B_hP18_180_fi_bd - POSCAR
,→ Corundum & L . W. F i n g e r and R. M. Hazen , J . A p p l . P h y s . 49 ,
,→ 5823−5826 ( 1976 ) A2B_hP18_180_fi_bd & a , c / a , z3 , x4 −−p a r a m s=5 . 1 9 8 , 2 . 5 4 1 3 6 2 0 6 2 3 3 , 0 . 1 6 3 ,
1.0000000000000000 ,→ 0 . 1 1 4 1 & P6_222 D_6^ 4 # 180 ( b d f i ) & hP18 & C_a & Mg2Ni & &
2 . 3 8 0 3 5 0 0 0 0 0 0 0 0 0 −1 . 3 7 4 2 9 5 7 1 3 2 6 6 0 0 4.33156666666700 ,→ J . S c h e f e r e t a l . , J . Less−Common M e t . 74 , 65−73 ( 1980 )
0.00000000000000 2.74859142653100 4.33156666666700 1.0000000000000000
−2 . 3 8 0 3 5 0 0 0 0 0 0 0 0 0 −1 . 3 7 4 2 9 5 7 1 3 2 6 6 0 0 4.33156666666700 2 . 5 9 9 0 0 0 0 0 0 0 0 0 0 0 −4 . 5 0 1 6 0 0 0 4 8 8 7 2 0 0 0.00000000000000
Al O 2.59900000000000 4.50160004887200 0.00000000000000
4 6 0.00000000000000 0.00000000000000 13.21000000000000
Direct Mg Ni
0.14784000000000 0.14784000000000 0.14784000000000 Al ( 4c ) 12 6
0.35216000000000 0.35216000000000 0.35216000000000 Al ( 4c ) Direct
0.64784000000000 0.64784000000000 0.64784000000000 Al ( 4c ) 0.00000000000000 0.50000000000000 0.50366666666667 Mg ( 6f )
0.85216000000000 0.85216000000000 0.85216000000000 Al ( 4c ) 0.00000000000000 0.50000000000000 0.82966666666667 Mg ( 6f )
−0 . 0 5 6 1 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.55610000000000 O ( 6e ) 0.50000000000000 0.00000000000000 0.16300000000000 Mg ( 6f )
0.05610000000000 0.75000000000000 0.44390000000000 O ( 6e ) 0.50000000000000 0.00000000000000 0.83700000000000 Mg ( 6f )
0.25000000000000 0 . 5 5 6 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 6 1 0 0 0 0 0 0 0 0 0 0 O ( 6e ) 0.50000000000000 0.50000000000000 0.17033333333333 Mg ( 6f )
0.44390000000000 0.05610000000000 0.75000000000000 O ( 6e ) 0.50000000000000 0.50000000000000 0.49633333333333 Mg ( 6f )
0 . 5 5 6 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 5 6 1 0 0 0 0 0 0 0 0 0 0 0.25000000000000 O ( 6e ) 0.11410000000000 0.22820000000000 0.00000000000000 Mg ( 6i )
0.75000000000000 0.44390000000000 0.05610000000000 O ( 6e ) 0.11410000000000 0.88590000000000 0.33333333333333 Mg ( 6i )
0.22820000000000 0.11410000000000 0.66666666666667 Mg ( 6i )
Mg2 Ni (Ca ): A2B_hP18_180_fi_bd - CIF 0.77180000000000 0.88590000000000 0.66666666666667 Mg ( 6i )
0.88590000000000 0.11410000000000 0.33333333333333 Mg ( 6i )
0.88590000000000 0.77180000000000 0.00000000000000 Mg ( 6i )
# CIF f i l e
0.00000000000000 0.00000000000000 0.16666666666667 Ni ( 3b )
0.00000000000000 0.00000000000000 0.50000000000000 Ni ( 3b )
data_findsym−output
0.00000000000000 0.00000000000000 0.83333333333333 Ni ( 3b )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.00000000000000 0.50000000000000 0.16666666666667 Ni ( 3d )
0.50000000000000 0.00000000000000 0.50000000000000 Ni ( 3d )
_chemical_name_mineral ’ ’
0.50000000000000 0.50000000000000 0.83333333333333 Ni ( 3d )
_ c h e m i c a l _ f o r m u l a _ s u m ’Mg2 Ni ’

loop_ CrSi2 (C40): AB2_hP9_180_d_j - CIF

_publ_author_name
’ J . Schefer ’ # CIF f i l e
’ P. Fischer ’
’W. H\ " { a } l g ’ data_findsym−output
’ F. Stucki ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ L. Schlapbach ’
’ J . J . Didisheim ’ _chemical_name_mineral ’ ’
’ K. Yvon ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Si2 ’
’ A. F . Andresen ’
_journal_name_full loop_
; _publ_author_name
J o u r n a l o f t h e L e s s Common M e t a l s ’ T. Dasgupta ’
; ’ J . Etourneau ’
_ j o u r n a l _ v o l u m e 74 ’ B. C h e v a l i e r ’
_ j o u r n a l _ y e a r 1980 ’ S . F . Matar ’
_ j o u r n a l _ p a g e _ f i r s t 65 ’ A. M. Umarji ’
_ j o u r n a l _ p a g e _ l a s t 73 _journal_name_full
_publ_Section_title ;
; Journal of Applied Physics
New s t r u c t u r e r e s u l t s f o r h y d r i d e s and d e u t e r i d e s o f t h e h y d r o g e n ;
,→ s t o r a g e m a t e r i a l Mg$_2$Ni _ j o u r n a l _ v o l u m e 103
; _ j o u r n a l _ y e a r 2008
_ j o u r n a l _ p a g e _ f i r s t 113516
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / _ j o u r n a l _ p a g e _ l a s t 113516
,→ s d _ 0 4 5 0 0 8 6 _publ_Section_title
;
_ a f l o w _ p r o t o ’ A2B_hP18_180_fi_bd ’ S t r u c t u r a l , t h e r m a l , and e l e c t r i c a l p r o p e r t i e s o f C r S i $ _ 2 $
_ a f l o w _ p a r a m s ’ a , c / a , z3 , x4 ’ ;
_aflow_params_values ’ 5.198 , 2.54136206233 , 0.163 , 0.1141 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ C_a ’ _ a f l o w _ p r o t o ’ AB2_hP9_180_d_j ’
_ a f l o w _ P e a r s o n ’ hP18 ’ _ a f l o w _ p a r a m s ’ a , c / a , x2 ’
_aflow_params_values ’ 4.42758 , 1.43826876081 , 0.16559 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 62 2c ( 0 0 1 ) " _ a f l o w _ S t r u k t u r b e r i c h t ’ C40 ’
_symmetry_space_group_name_H−M " P 62 2 2 " _ a f l o w _ P e a r s o n ’ hP9 ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 180
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 62 2c ( 0 0 1 ) "
_cell_length_a 5.19800 _symmetry_space_group_name_H−M " P 62 2 2 "
_cell_length_b 5.19800 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 180
_cell_length_c 13.21000
_cell_angle_alpha 90.00000 _cell_length_a 4.42758
_cell_angle_beta 90.00000 _cell_length_b 4.42758
_cell_angle_gamma 120.00000 _cell_length_c 6.36805
_cell_angle_alpha 90.00000
loop_ _cell_angle_beta 90.00000
_space_group_symop_id _cell_angle_gamma 120.00000
_space_group_symop_operation_xyz
1 x,y,z loop_
2 x−y , x , z+1 / 3 _space_group_symop_id
3 −y , x−y , z+2 / 3 _space_group_symop_operation_xyz
4 −x , − y , z 1 x,y,z
5 −x+y , − x , z+1 / 3 2 x−y , x , z+1 / 3
6 y , − x+y , z+2 / 3 3 −y , x−y , z+2 / 3
7 x−y , − y , − z 4 −x , − y , z
8 x , x−y , − z+1 / 3 5 −x+y , − x , z+1 / 3
9 y , x , − z+2 / 3 6 y , − x+y , z+2 / 3
10 −x+y , y , − z 7 x−y , − y , − z
11 −x , − x+y , − z+1 / 3 8 x , x−y , − z+1 / 3
12 −y , − x , − z+2 / 3 9 y , x , − z+2 / 3
10 −x+y , y , − z
loop_ 11 −x , − x+y , − z+1 / 3
_atom_site_label 12 −y , − x , − z+2 / 3
_atom_site_type_symbol
_atom_site_symmetry_multiplicity loop_
_atom_site_Wyckoff_label _atom_site_label
_atom_site_fract_x _atom_site_type_symbol

733
_atom_site_symmetry_multiplicity O1 O 6 j 0.20720 0.41440 0.50000 1.00000
_atom_site_Wyckoff_label
_atom_site_fract_x β-Quartz (SiO2 , C8): A2B_hP9_180_j_c - POSCAR
_atom_site_fract_y
_atom_site_fract_z
A2B_hP9_180_j_c & a , c / a , x2 −−p a r a m s=4 . 9 9 7 7 , 1 . 0 9 2 5 2 2 5 6 0 3 8 , 0 . 2 0 7 2 & P6_222
_atom_site_occupancy
,→ D_6^ 4 # 180 ( c j ) & hP9 & C8 & SiO2 & b e t a − q u a r t z & A. F .
Cr1 Cr 3 d 0.50000 0.00000 0.50000 1.00000
,→ W r i g h t and M. S . Lehmann , J . S o l i d S t a t e . Chem. 36 , 371−380 (
Si1 Si 6 j 0.16559 0.33118 0.50000 1.00000
,→ 1981 )
1.0000000000000000
CrSi2 (C40): AB2_hP9_180_d_j - POSCAR 2 . 4 9 8 8 5 0 0 0 0 0 0 0 0 0 −4 . 3 2 8 1 3 5 1 6 0 4 9 3 4 9 0.00000000000000
2.49885000000000 4.32813516049349 0.00000000000000
AB2_hP9_180_d_j & a , c / a , x2 −−p a r a m s=4 . 4 2 7 5 8 , 1 . 4 3 8 2 6 8 7 6 0 8 1 , 0 . 1 6 5 5 9 & 0.00000000000000 0.00000000000000 5.46010000000000
,→ P6_222 D_6^ 4 # 180 ( d j ) & hP9 & C40 & C r S i 2 & & T . D a s g u p t a , O Si
,→ J . E t o u r n e a u , B. C h e v a l i e r , S . F . M a t a r and A. M. Umarji , J . 6 3
,→ App. P h y s . 103 , 113516 ( 2008 ) Direct
1.0000000000000000 0.20720000000000 0.41440000000000 0.50000000000000 O ( 6j )
2 . 2 1 3 7 9 0 0 0 0 0 0 0 0 0 −3 . 8 3 4 3 9 6 7 5 7 2 8 8 0 0 0.00000000000000 0.20720000000000 0.79280000000000 0.83333333333333 O ( 6j )
2.21379000000000 3.83439675728800 0.00000000000000 0.41440000000000 0.20720000000000 0.16666666666667 O ( 6j )
0.00000000000000 0.00000000000000 6.36805000000000 0.58560000000000 0.79280000000000 0.16666666666667 O ( 6j )
Cr Si 0.79280000000000 0.20720000000000 0.83333333333333 O ( 6j )
3 6 0.79280000000000 0.58560000000000 0.50000000000000 O ( 6j )
Direct 0.00000000000000 0.50000000000000 0.66666666666667 Si ( 3c )
0.00000000000000 0.50000000000000 0.16666666666667 Cr ( 3d ) 0.50000000000000 0.00000000000000 0.00000000000000 Si ( 3c )
0.50000000000000 0.00000000000000 0.50000000000000 Cr ( 3d ) 0.50000000000000 0.50000000000000 0.33333333333333 Si ( 3c )
0.50000000000000 0.50000000000000 0.83333333333333 Cr ( 3d )
0.16559100000000 0.33118200000000 0.50000000000000 Si ( 6j )
Bainite (Fe3 C): AB3_hP8_182_c_g - CIF
0.16559100000000 0.83440900000000 0.83333333333333 Si ( 6j )
0.33118200000000 0.16559100000000 0.16666666666667 Si ( 6j )
0.66881800000000 0.83440900000000 0.16666666666667 Si ( 6j ) # CIF f i l e
0.83440900000000 0.16559100000000 0.83333333333333 Si ( 6j )
0.83440900000000 0.66881800000000 0.50000000000000 Si ( 6j ) data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
β-Quartz (SiO2 , C8): A2B_hP9_180_j_c - CIF _ c h e m i c a l _ n a m e _ m i n e r a l ’ Upper B a i n i t e ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe3 C’
# CIF f i l e
loop_
data_findsym−output _publ_author_name
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM ’ Marianne Reibold ’
’ A l e x a n d e r A. Levin ’
_chemical_name_mineral ’ quartz ( beta ) ’ ’ D i r k C. Meyer ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’ ’ Peter Paufler ’
’ Werner Kochmann ’
loop_ _journal_name_full
_publ_author_name ;
’ A. F . Wright ’ I n t e r n a t i o n a l Journal of M a t e r i a l s Research
’ M. S . Lehmann ’ ;
_journal_name_full _ j o u r n a l _ v o l u m e 97
; _ j o u r n a l _ y e a r 2006
Journal of Solid S t a t e Chemistry _ j o u r n a l _ p a g e _ f i r s t 1172
; _ j o u r n a l _ p a g e _ l a s t 1182
_ j o u r n a l _ v o l u m e 36 _publ_Section_title
_ j o u r n a l _ y e a r 1981 ;
_ j o u r n a l _ p a g e _ f i r s t 371 M i c r o s t r u c t u r e o f a Damascene s a b r e a f t e r a n n e a l i n g
_ j o u r n a l _ p a g e _ l a s t 380 ;
_publ_Section_title
; # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
The S t r u c t u r e o f Q u a r t z a t 25 and 590$ ^ \ c i r c $ C D e t e r m i n e d by N e u t r o n ,→ s d _ 1 8 1 7 3 0 6
,→ D i f f r a c t i o n
; _ a f l o w _ p r o t o ’ AB3_hP8_182_c_g ’
_ a f l o w _ p a r a m s ’ a , c / a , x2 ’
# Found i n h t t p : / / www.minweb.co.uk / q u a r t z / b e t a q u a r t z . h t m l _aflow_params_values ’ 4.8507 , 0.866967654153 , 0.3249 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ p r o t o ’ A2B_hP9_180_j_c ’ _ a f l o w _ P e a r s o n ’ hP8 ’
_ a f l o w _ p a r a m s ’ a , c / a , x2 ’
_aflow_params_values ’ 4.9977 , 1.09252256038 , 0.2072 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 6c 2c "
_ a f l o w _ S t r u k t u r b e r i c h t ’C8 ’ _symmetry_space_group_name_H−M " P 63 2 2 "
_ a f l o w _ P e a r s o n ’ hP9 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 182

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 62 2c ( 0 0 1 ) " _cell_length_a 4.85070

_symmetry_space_group_name_H−M " P 62 2 2 " _cell_length_b 4.85070
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 180 _cell_length_c 4.20540
_cell_angle_alpha 90.00000
_cell_length_a 4.99770 _cell_angle_beta 90.00000
_cell_length_b 4.99770 _cell_angle_gamma 120.00000
_cell_length_c 5.46010
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.00000 _space_group_symop_id
_cell_angle_gamma 120.00000 _space_group_symop_operation_xyz
1 x,y,z
loop_ 2 x−y , x , z+1 / 2
_space_group_symop_id 3 −y , x−y , z
_space_group_symop_operation_xyz 4 −x , − y , z+1 / 2
1 x,y,z 5 −x+y , − x , z
2 x−y , x , z+1 / 3 6 y , − x+y , z+1 / 2
3 −y , x−y , z+2 / 3 7 x−y , − y , − z
4 −x , − y , z 8 x , x−y , − z+1 / 2
5 −x+y , − x , z+1 / 3 9 y , x ,− z
6 y , − x+y , z+2 / 3 10 −x+y , y , − z+1 / 2
7 x−y , − y , − z 11 −x , − x+y , − z
8 x , x−y , − z+1 / 3 12 −y , − x , − z+1 / 2
9 y , x , − z+2 / 3
10 −x+y , y , − z loop_
11 −x , − x+y , − z+1 / 3 _atom_site_label
12 −y , − x , − z+2 / 3 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
loop_ _atom_site_Wyckoff_label
_atom_site_label _atom_site_fract_x
_atom_site_type_symbol _atom_site_fract_y
_atom_site_symmetry_multiplicity _atom_site_fract_z
_atom_site_Wyckoff_label _atom_site_occupancy
_atom_site_fract_x C1 C 2 c 0.33333 0.66667 0.25000 1.00000
_atom_site_fract_y Fe1 Fe 6 g 0.32490 0.00000 0.00000 1.00000
_atom_site_fract_z
_atom_site_occupancy
Bainite (Fe3 C): AB3_hP8_182_c_g - POSCAR
Si1 Si 3 c 0.50000 0.00000 0.00000 1.00000

734
 0.00000000000000 0.00000000000000 0.00000000000000 C ( 2a )
AB3_hP8_182_c_g & a , c / a , x2 −−p a r a m s=4 . 8 5 0 7 , 0 . 8 6 6 9 6 7 6 5 4 1 5 3 , 0 . 3 2 4 9 & 0.00000000000000 0.00000000000000 0.50000000000000 C ( 2a )
,→ P6_322 D_6^ 3 # 182 ( cg ) & hP8 & & Fe3C & Upper B a i n i t e & M. 0.33333333333333 0.66666666666667 0.07142857142857 C ( 2b )
,→ R e i b o l d e t a l . , I n t . J . M a t e r . R e s . 97 , 1172−1182 ( 2006 ) 0.66666666666667 0.33333333333333 0.57142857142857 C ( 2b )
1.0000000000000000
2 . 4 2 5 3 5 0 0 0 0 0 0 0 0 0 −4 . 2 0 0 8 2 9 4 2 6 1 3 7 0 0 0.00000000000000
2.42535000000000 4.20082942613700 0.00000000000000 Moissanite-4H SiC (B5): AB_hP8_186_ab_ab - CIF
0.00000000000000 0.00000000000000 4.20540000000000
C Fe # CIF f i l e
2 6
Direct data_findsym−output
0.33333333333333 0.66666666666667 0.25000000000000 C ( 2c ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.66666666666667 0.33333333333333 0.75000000000000 C ( 2c )
0.00000000000000 0.32490000000000 0.00000000000000 Fe ( 6g ) _chemical_name_mineral ’ Moissanite−4H ’
−0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.67510000000000 0.50000000000000 Fe ( 6g ) _ c h e m i c a l _ f o r m u l a _ s u m ’ S i C’
0.32490000000000 0.00000000000000 0.00000000000000 Fe ( 6g )
0.32490000000000 0.32490000000000 0.50000000000000 Fe ( 6g ) loop_
0 . 6 7 5 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Fe ( 6g ) _publ_author_name
0.67510000000000 0.67510000000000 0.00000000000000 Fe ( 6g ) ’ A. Bauer ’
’ P. Reischauer ’
’ J . Kr \ " { a } u s s l i c h ’
Buckled Graphite: A_hP4_186_ab - CIF ’ N. S c h e l l ’
’W. Matz ’
# CIF f i l e ’ K. Goetz ’
_journal_name_full
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Acta C r y s t a l l o g r a p h i c a A
;
_chemical_name_mineral ’ graphite ’ _ j o u r n a l _ v o l u m e 57
_ c h e m i c a l _ f o r m u l a _ s u m ’C’ _ j o u r n a l _ y e a r 2001
_ j o u r n a l _ p a g e _ f i r s t 60
loop_ _ j o u r n a l _ p a g e _ l a s t 67
_publ_author_name _publ_Section_title
’ A. W. H u l l ’ ;
_journal_name_full S t r u c t u r e r e f i n e m e n t o f t h e s i l i c o n c a r b i d e p o l y t y p e s 4H and 6H :
; ,→ u n a m b i g uo u s d e t e r m i n a t i o n o f t h e r e f i n e m e n t p a r a m e t e r s
P h y s i c a l Review ;
;
_ j o u r n a l _ v o l u m e 10 _ a f l o w _ p r o t o ’ AB_hP8_186_ab_ab ’
_ j o u r n a l _ y e a r 1917 _ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 , z3 , z4 ’
_ j o u r n a l _ p a g e _ f i r s t 661 _aflow_params_values ’ 3.08051 , 3.27374363336 , 0.18784 , 0.0 , 0.43671 , 0.24982 ’
_ j o u r n a l _ p a g e _ l a s t 696 _ a f l o w _ S t r u k t u r b e r i c h t ’B5 ’
_publ_Section_title _ a f l o w _ P e a r s o n ’ hP8 ’
;
A New Method o f X−Ray C r y s t a l A n a l y s i s _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 6c −2c "
; _symmetry_space_group_name_H−M " P 63 m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 186
# Found i n Wyckoff , V o l . I , p p . 254
_cell_length_a 3.08051
_ a f l o w _ p r o t o ’ A_hP4_186_ab ’ _cell_length_b 3.08051
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 ’ _cell_length_c 10.08480
_aflow_params_values ’ 2.47 , 2.75303643725 , 0.0 , 0.07143 ’ _cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ hP4 ’ _cell_angle_gamma 120.00000

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 6c −2c " loop_

_symmetry_space_group_name_H−M " P 63 m c " _space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 186 _space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 2.47000 2 x−y , x , z+1 / 2
_cell_length_b 2.47000 3 −y , x−y , z
_cell_length_c 6.80000 4 −x , − y , z+1 / 2
_cell_angle_alpha 90.00000 5 −x+y , − x , z
_cell_angle_beta 90.00000 6 y , − x+y , z+1 / 2
_cell_angle_gamma 120.00000 7 −x+y , y , z
8 −x , − x+y , z+1 / 2
loop_ 9 −y , − x , z
_space_group_symop_id 10 x−y , − y , z+1 / 2
_space_group_symop_operation_xyz 11 x , x−y , z
1 x,y,z 12 y , x , z+1 / 2
2 x−y , x , z+1 / 2
3 −y , x−y , z loop_
4 −x , − y , z+1 / 2 _atom_site_label
5 −x+y , − x , z _atom_site_type_symbol
6 y , − x+y , z+1 / 2 _atom_site_symmetry_multiplicity
7 −x+y , y , z _atom_site_Wyckoff_label
8 −x , − x+y , z+1 / 2 _atom_site_fract_x
9 −y , − x , z _atom_site_fract_y
10 x−y , − y , z+1 / 2 _atom_site_fract_z
11 x , x−y , z _atom_site_occupancy
12 y , x , z+1 / 2 C1 C 2 a 0.00000 0.00000 0.18784 1.00000
Si1 Si 2 a 0.00000 0.00000 0.00000 1.00000
loop_ C2 C 2 b 0.33333 0.66667 0.43671 1.00000
_atom_site_label Si2 Si 2 b 0.33333 0.66667 0.24982 1.00000
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
Moissanite-4H SiC (B5): AB_hP8_186_ab_ab - POSCAR
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y AB_hP8_186_ab_ab & a , c / a , z1 , z2 , z3 , z4 −−p a r a m s=3 . 0 8 0 5 1 , 3 . 2 7 3 7 4 3 6 3 3 3 6 ,
_atom_site_fract_z ,→ 0 . 1 8 7 8 4 , 0 . 0 , 0 . 4 3 6 7 1 , 0 . 2 4 9 8 2 & P6_3mc C_{ 6v }^ 4 # 186 ( a ^ 2b ^ 2 )
_atom_site_occupancy ,→ & hP8 & B5 & SiC & M o i s s a n i t e − 4 H & A. Bauer , P . R e i s c h a u e r , J .
C1 C 2 a 0.00000 0.00000 0.00000 1.00000 ,→ Kr \ " { a } u s s l i c h , N. S c h e l l , W. Matz and K. Goetz , A c t a C r y s t . A
C2 C 2 b 0.33333 0.66667 0.07143 1.00000 ,→ 57 , 60−67 ( 2001 )
1.0000000000000000
1 . 5 4 0 2 5 5 0 0 0 0 0 0 0 0 −2 . 6 6 7 7 9 9 9 1 6 6 1 2 0 0 0.00000000000000
Buckled Graphite: A_hP4_186_ab - POSCAR 1.54025500000000 2.66779991661200 0.00000000000000
0.00000000000000 0.00000000000000 10.08480000000000
A_hP4_186_ab & a , c / a , z1 , z2 −−p a r a m s=2 . 4 7 , 2 . 7 5 3 0 3 6 4 3 7 2 5 , 0 . 0 , 0 . 0 7 1 4 3 & C Si
,→ P6_3mc C_{ 6v }^ 4 # 186 ( ab ) & hP4 & & C & G r a p h i t e ( b u c k l e d ) & 4 4
,→ A. W. H u l l , P h y s . R e v . 10 , 661−696 ( 1917 ) Direct
1.0000000000000000 0.00000000000000 0.00000000000000 0.18783750000000 C ( 2a )
1 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 −2 . 1 3 9 0 8 2 7 4 7 3 4 8 0 0 0.00000000000000 0.00000000000000 0.00000000000000 0.68783750000000 C ( 2a )
1.23500000000000 2.13908274734800 0.00000000000000 0.33333333333333 0.66666666666667 0.43671250000000 C ( 2b )
0.00000000000000 0.00000000000000 6.80000000000000 0.66666666666667 0 . 3 3 3 3 3 3 3 3 3 3 3 3 3 3 −0 . 0 6 3 2 8 7 5 0 0 0 0 0 0 0 C ( 2b )
C 0.00000000000000 0.00000000000000 0.00000000000000 Si ( 2a )
4 0.00000000000000 0.00000000000000 0.50000000000000 Si ( 2a )
Direct 0.33333333333333 0.66666666666667 0.24982500000000 Si ( 2b )

735
 0.66666666666667 0.33333333333333 0.74982500000000 Si ( 2b ) loop_
_publ_author_name
Wurtzite (ZnS, B4): AB_hP4_186_b_b - CIF ’ A. Bauer ’
’ P. Reischauer ’
’ J . Kr \ " { a } u s s l i c h ’
# CIF f i l e
’ N. S c h e l l ’
’W. Matz ’
data_findsym−output
’ K. Goetz ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_journal_name_full
;
_chemical_name_mineral ’ Wurtzite ’
Acta C r y s t a l l o g r a p h i c a A
_ c h e m i c a l _ f o r m u l a _ s u m ’ Zn S ’
;
_ j o u r n a l _ v o l u m e 57
loop_
_ j o u r n a l _ y e a r 2001
_publ_author_name
_ j o u r n a l _ p a g e _ f i r s t 60
’ E r i c h H. K i s i ’
_ j o u r n a l _ p a g e _ l a s t 67
’ M a r g a r e t M. Elcombe ’
_publ_Section_title
_journal_name_full
;
;
S t r u c t u r e r e f i n e m e n t o f t h e s i l i c o n c a r b i d e p o l y t y p e s 4H and 6H :
Acta C r y s t a l l o g r a p h i c a C
,→ u n a m b i g uo u s d e t e r m i n a t i o n o f t h e r e f i n e m e n t p a r a m e t e r s
;
;
_ j o u r n a l _ v o l u m e 45
_ j o u r n a l _ y e a r 1989
_ a f l o w _ p r o t o ’ AB_hP12_186_a2b_a2b ’
_ j o u r n a l _ p a g e _ f i r s t 1867
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 , z3 , z4 , z5 , z6 ’
_ j o u r n a l _ p a g e _ l a s t 1870
_aflow_params_values ’ 3.08129 , 4.90695780014 , 0.1254 , 0.0 , 0.29215 ,− 0.0415 ,
_publ_Section_title
,→ 0 . 1 6 6 7 5 , 0 . 8 3 3 5 ’
;
_ a f l o w _ S t r u k t u r b e r i c h t ’B6 ’
$u$ p a r a m e t e r s f o r t h e w u r t z i t e s t r u c t u r e o f ZnS and ZnO u s i n g powder
_ a f l o w _ P e a r s o n ’ hP12 ’
,→ n e u t r o n d i f f r a c t i o n
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 6c −2c "
_symmetry_space_group_name_H−M " P 63 m c "
# Found i n AMS D a t a b a s e
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 186
_ a f l o w _ p r o t o ’ AB_hP4_186_b_b ’
_cell_length_a 3.08129
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 ’
_cell_length_b 3.08129
_aflow_params_values ’ 3.8227 , 1.63776911607 , 0.3748 , 0.0 ’
_cell_length_c 15.11976
_ a f l o w _ S t r u k t u r b e r i c h t ’B4 ’
_cell_angle_alpha 90.00000
_ a f l o w _ P e a r s o n ’ hP4 ’
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 6c −2c "
_symmetry_space_group_name_H−M " P 63 m c "
loop_
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 186
_space_group_symop_id
_space_group_symop_operation_xyz
_cell_length_a 3.82270
1 x,y,z
_cell_length_b 3.82270
2 x−y , x , z+1 / 2
_cell_length_c 6.26070
3 −y , x−y , z
_cell_angle_alpha 90.00000
4 −x , − y , z+1 / 2
_cell_angle_beta 90.00000
5 −x+y , − x , z
_cell_angle_gamma 120.00000
6 y , − x+y , z+1 / 2
7 −x+y , y , z
loop_
8 −x , − x+y , z+1 / 2
_space_group_symop_id
9 −y , − x , z
_space_group_symop_operation_xyz
10 x−y , − y , z+1 / 2
1 x,y,z
11 x , x−y , z
2 x−y , x , z+1 / 2
12 y , x , z+1 / 2
3 −y , x−y , z
4 −x , − y , z+1 / 2
loop_
5 −x+y , − x , z
_atom_site_label
6 y , − x+y , z+1 / 2
_atom_site_type_symbol
7 −x+y , y , z
_atom_site_symmetry_multiplicity
8 −x , − x+y , z+1 / 2
_atom_site_Wyckoff_label
9 −y , − x , z
_atom_site_fract_x
10 x−y , − y , z+1 / 2
_atom_site_fract_y
11 x , x−y , z
_atom_site_fract_z
12 y , x , z+1 / 2
_atom_site_occupancy
C1 C 2 a 0.00000 0.00000 0.12540 1.00000
loop_
Si1 Si 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_label
C2 C 2 b 0.33333 0.66667 0.29215 1.00000
_atom_site_type_symbol
C3 C 2 b 0.33333 0.66667 −0.04150 1.00000
_atom_site_symmetry_multiplicity
Si2 Si 2 b 0.33333 0.66667 0.16675 1.00000
_atom_site_Wyckoff_label
Si3 Si 2 b 0.33333 0.66667 0.83350 1.00000
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z Moissanite-6H SiC (B6): AB_hP12_186_a2b_a2b - POSCAR
_atom_site_occupancy
S1 S 2 b 0.33333 0.66667 0.37480 1.00000 AB_hP12_186_a2b_a2b & a , c / a , z1 , z2 , z3 , z4 , z5 , z6 −−p a r a m s=3 . 0 8 1 2 9 ,
Zn1 Zn 2 b 0.33333 0.66667 0.00000 1.00000 ,→ 4 . 9 0 6 9 5 7 8 0 0 1 4 , 0 . 1 2 5 4 , 0 . 0 , 0 . 2 9 2 1 5 , − 0 . 0 4 1 5 , 0 . 1 6 6 7 5 , 0 . 8 3 3 5 &
,→ P6_3mc C_{ 6v }^ 4 # 186 ( a ^ 2b ^ 4 ) & hP12 & B6 & SiC &
,→ M o i s s a n i t e − 6 H & A. Bauer , P . R e i s c h a u e r , J . Kr \ " { a } u s s l i c h , N.
Wurtzite (ZnS, B4): AB_hP4_186_b_b - POSCAR
,→ S c h e l l , W. Matz and K. Goetz , A c t a C r y s t . A 57 , 60−67 ( 2001 )
1.0000000000000000
AB_hP4_186_b_b & a , c / a , z1 , z2 −−p a r a m s=3 . 8 2 2 7 , 1 . 6 3 7 7 6 9 1 1 6 0 7 , 0 . 3 7 4 8 , 0 . 0 & 1 . 5 4 0 6 4 5 0 0 0 0 0 0 0 0 −2 . 6 6 8 4 7 5 4 1 6 4 2 6 9 5 0.00000000000000
,→ P6_3mc C_{ 6v }^ 4 # 186 ( b ^ 2 ) & hP4 & B4 & ZnS & W u r t z i t e & E . 1.54064500000000 2.66847541642695 0.00000000000000
,→ H. K i s i and M. M. Elcombe , A c t a C r y s t . C 45 , 1867−870 ( 1989 ) 0.00000000000000 0.00000000000000 15.11976000000000
1.0000000000000000 C Si
1 . 9 1 1 3 5 0 0 0 0 0 0 0 0 0 −3 . 3 1 0 5 5 5 3 1 1 0 4 7 0 0 0.00000000000000 6 6
1.91135000000000 3.31055531104700 0.00000000000000 Direct
0.00000000000000 0.00000000000000 6.26070000000000 0.00000000000000 0.00000000000000 0.12540000000000 C ( 2a )
S Zn 0.00000000000000 0.00000000000000 0.62540000000000 C ( 2a )
2 2 0.33333333333333 0.66666666666667 0.29214666666667 C ( 2b )
Direct 0.66666666666667 0.33333333333333 0.79214666666667 C ( 2b )
0.33333333333333 0.66666666666667 0.37480000000000 S ( 2b ) 0.33333333333333 0 . 6 6 6 6 6 6 6 6 6 6 6 6 6 7 −0 . 0 4 1 4 9 6 6 6 6 6 6 6 6 7 C ( 2b )
0.66666666666667 0.33333333333333 0.87480000000000 S ( 2b ) 0.66666666666667 0.33333333333333 0.45850333333333 C ( 2b )
0.33333333333333 0.66666666666667 0.00000000000000 Zn ( 2b ) 0.00000000000000 0.00000000000000 0.00000000000000 Si ( 2a )
0.66666666666667 0.33333333333333 0.50000000000000 Zn ( 2b ) 0.00000000000000 0.00000000000000 0.50000000000000 Si ( 2a )
0.33333333333333 0.66666666666667 0.16674666666667 Si ( 2b )
Moissanite-6H SiC (B6): AB_hP12_186_a2b_a2b - CIF 0.66666666666667 0.33333333333333 0.66674666666667 Si ( 2b )
0.33333333333333 0.66666666666667 0.83350333333333 Si ( 2b )
# CIF f i l e 0.66666666666667 0.33333333333333 0.33350333333333 Si ( 2b )

data_findsym−output Al5 C3 N (E94 ): A5B3C_hP18_186_2a3b_2ab_b - CIF

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_chemical_name_mineral ’ Moissanite−6H ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ S i C’ data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

736
 0.33333333333333 0.66666666666667 0.36700000000000 C ( 2b )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Aluminum c a r b o n i t r i d e ’ 0.66666666666667 0.33333333333333 0.86700000000000 C ( 2b )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al5 C3 N’ 0.33333333333333 0.66666666666667 0.13700000000000 N ( 2b )
0.66666666666667 0.33333333333333 0.63700000000000 N ( 2b )
loop_
_publ_author_name Original BN (B12): AB_hP4_186_b_a - CIF
’ G. A. J e f f r e y ’
’ V i c t o r Y. Wu’
# CIF f i l e
_journal_name_full
;
data_findsym−output
Acta C r y s t a l l o g r a p h i c a
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
_ j o u r n a l _ v o l u m e 20
_chemical_name_mineral ’ ’
_ j o u r n a l _ y e a r 1966
_ c h e m i c a l _ f o r m u l a _ s u m ’B N’
_ j o u r n a l _ p a g e _ f i r s t 538
_ j o u r n a l _ p a g e _ l a s t 547
loop_
_publ_Section_title
_publ_author_name
;
’ A. B r a g e r ’
The s t r u c t u r e o f t h e aluminum c a r b o n i t r i d e s . I I
_journal_name_full
;
;
A c t a P h y s i c o c h i m i c a URSS
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs /
;
,→ sm_lbs_978−3−540−44820−4_208
_journal_volume 7
_ j o u r n a l _ y e a r 1937
_ a f l o w _ p r o t o ’ A5B3C_hP18_186_2a3b_2ab_b ’
_ j o u r n a l _ p a g e _ f i r s t 699
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 , z3 , z4 , z5 , z6 , z7 , z8 , z9 ’
_ j o u r n a l _ p a g e _ l a s t 706
_aflow_params_values ’ 3.281 , 6.57726302956 , 0.155 , 0.345 , 0.0 , 0.248 , 0.045 ,
_publ_Section_title
,→ 0 . 2 6 1 , 0 . 4 5 5 , 0 . 3 6 7 , 0 . 1 3 7 ’
;
_ a f l o w _ S t r u k t u r b e r i c h t ’ E9_4 ’
X−ray e x a m i n a t i o n o f t h e s t r u c t u r e o f b o r o n n i t r i d e
_ a f l o w _ P e a r s o n ’ hP18 ’
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 6c −2c "
# Found i n S t r u c t u r e R e p o r t s , Vol 18 , 125−126 ( 1940−41 )
_symmetry_space_group_name_H−M " P 63 m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 186
_ a f l o w _ p r o t o ’ AB_hP4_186_b_a ’
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 ’
_cell_length_a 3.28100
_aflow_params_values ’ 2.51 , 2.66932270916 , 0.0 , 0.05 ’
_cell_length_b 3.28100
_ a f l o w _ S t r u k t u r b e r i c h t ’ B12 ’
_cell_length_c 21.58000
_ a f l o w _ P e a r s o n ’ hP4 ’
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 6c −2c "
_cell_angle_gamma 120.00000
_symmetry_space_group_name_H−M " P 63 m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 186
loop_
_space_group_symop_id
_cell_length_a 2.51000
_space_group_symop_operation_xyz
_cell_length_b 2.51000
1 x,y,z
_cell_length_c 6.70000
2 x−y , x , z+1 / 2
_cell_angle_alpha 90.00000
3 −y , x−y , z
_cell_angle_beta 90.00000
4 −x , − y , z+1 / 2
_cell_angle_gamma 120.00000
5 −x+y , − x , z
6 y , − x+y , z+1 / 2
loop_
7 −x+y , y , z
_space_group_symop_id
8 −x , − x+y , z+1 / 2
_space_group_symop_operation_xyz
9 −y , − x , z
1 x,y,z
10 x−y , − y , z+1 / 2
2 x−y , x , z+1 / 2
11 x , x−y , z
3 −y , x−y , z
12 y , x , z+1 / 2
4 −x , − y , z+1 / 2
5 −x+y , − x , z
loop_
6 y , − x+y , z+1 / 2
_atom_site_label
7 −x+y , y , z
_atom_site_type_symbol
8 −x , − x+y , z+1 / 2
_atom_site_symmetry_multiplicity
9 −y , − x , z
_atom_site_Wyckoff_label
10 x−y , − y , z+1 / 2
_atom_site_fract_x
11 x , x−y , z
_atom_site_fract_y
12 y , x , z+1 / 2
_atom_site_fract_z
_atom_site_occupancy
loop_
Al1 Al 2 a 0.00000 0.00000 0.15500 1.00000
_atom_site_label
Al2 Al 2 a 0.00000 0.00000 0.34500 1.00000
_atom_site_type_symbol
C1 C 2 a 0.00000 0.00000 0.00000 1.00000
_atom_site_symmetry_multiplicity
C2 C 2 a 0.00000 0.00000 0.24800 1.00000
_atom_site_Wyckoff_label
Al3 Al 2 b 0.33333 0.66667 0.04500 1.00000
_atom_site_fract_x
Al4 Al 2 b 0.33333 0.66667 0.26100 1.00000
_atom_site_fract_y
Al5 Al 2 b 0.33333 0.66667 0.45500 1.00000
_atom_site_fract_z
C3 C 2 b 0.33333 0.66667 0.36700 1.00000
_atom_site_occupancy
N1 N 2 b 0.33333 0.66667 0.13700 1.00000
N1 N 2 a 0.00000 0.00000 0.00000 1.00000
B1 B 2 b 0.33333 0.66667 0.05000 1.00000
Al5 C3 N (E94 ): A5B3C_hP18_186_2a3b_2ab_b - POSCAR
Original BN (B12): AB_hP4_186_b_a - POSCAR
A5B3C_hP18_186_2a3b_2ab_b & a , c / a , z1 , z2 , z3 , z4 , z5 , z6 , z7 , z8 , z9 −−p a r a m s=
,→ 3 . 2 8 1 , 6 . 5 7 7 2 6 3 0 2 9 5 6 , 0 . 1 5 5 , 0 . 3 4 5 , 0 . 0 , 0 . 2 4 8 , 0 . 0 4 5 , 0 . 2 6 1 , 0 . 4 5 5 ,
AB_hP4_186_b_a & a , c / a , z1 , z2 −−p a r a m s=2 . 5 1 , 2 . 6 6 9 3 2 2 7 0 9 1 6 , 0 . 0 , 0 . 0 5 &
,→ 0 . 3 6 7 , 0 . 1 3 7 & P6_3mc C_{ 6v }^ 4 # 186 ( a ^ 4b ^ 5 ) & hP18 & E9_4 &
,→ P6_3mc C_{ 6v }^ 4 # 186 ( ab ) & hP4 & B12 & BN & & A. B r a g r e r ,
,→ Al5C3N & & G. A. J e f f r e y and V. Y. Wu, A c t a C r y s t . 20 , 538−547
,→ A c t a P h y s i c o c h i m i c a URSS 7 , 699−706 ( 1937 )
,→ ( 1966 )
1.0000000000000000
1.0000000000000000
1 . 2 5 5 0 0 0 0 0 0 0 0 0 0 0 −2 . 1 7 3 7 2 3 7 6 3 4 9 8 9 4 0.00000000000000
1 . 6 4 0 5 0 0 0 0 0 0 0 0 0 0 −2 . 8 4 1 4 2 9 3 4 9 8 1 6 7 4 0.00000000000000
1.25500000000000 2.17372376349894 0.00000000000000
1.64050000000000 2.84142934981674 0.00000000000000
0.00000000000000 0.00000000000000 6.70000000000000
0.00000000000000 0.00000000000000 21.58000000000000
B N
Al C N
2 2
10 6 2
Direct
Direct
0.33333333333333 0.66666666666667 0.05000000000000 B ( 2b )
0.00000000000000 0.00000000000000 0.15500000000000 Al ( 2a )
0.66666666666667 0.33333333333333 0.55000000000000 B ( 2b )
0.00000000000000 0.00000000000000 0.65500000000000 Al ( 2a )
0.00000000000000 0.00000000000000 0.00000000000000 N ( 2a )
0.00000000000000 0.00000000000000 0.34500000000000 Al ( 2a )
0.00000000000000 0.00000000000000 0.50000000000000 N ( 2a )
0.00000000000000 0.00000000000000 0.84500000000000 Al ( 2a )
0.33333333333333 0.66666666666667 0.04500000000000 Al ( 2b )
0.66666666666667 0.33333333333333 0.54500000000000 Al ( 2b ) BaPtSb: ABC_hP3_187_a_d_f - CIF
0.33333333333333 0.66666666666667 0.26100000000000 Al ( 2b )
0.66666666666667 0.33333333333333 0.76100000000000 Al ( 2b ) # CIF f i l e
0.33333333333333 0.66666666666667 0.45500000000000 Al ( 2b )
0.66666666666667 0 . 3 3 3 3 3 3 3 3 3 3 3 3 3 3 −0 . 0 4 5 0 0 0 0 0 0 0 0 0 0 0 Al ( 2b ) data_findsym−output
0.00000000000000 0.00000000000000 0.00000000000000 C ( 2a ) _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.00000000000000 0.00000000000000 0.50000000000000 C ( 2a )
0.00000000000000 0.00000000000000 0.24800000000000 C ( 2a ) _chemical_name_mineral ’ ’
0.00000000000000 0.00000000000000 0.74800000000000 C ( 2a ) _ c h e m i c a l _ f o r m u l a _ s u m ’ Ba P t Sb ’

737
 _ j o u r n a l _ p a g e _ l a s t 200
loop_ _publ_Section_title
_publ_author_name ;
’ G. Wenski ’ A n o t e on t h e s t r u c t u r e o f t u n g s t e n c a r b i d e
’ A. Mewis ’ ;
_journal_name_full
; # Found i n P e a r s o n ’ s A l l o y s , p p . 479
Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
; _ a f l o w _ p r o t o ’ AB_hP2_187_d_a ’
_ j o u r n a l _ v o l u m e 535 _aflow_params ’a , c / a ’
_ j o u r n a l _ y e a r 1986 _aflow_params_values ’ 2.9065 , 0.975950455875 ’
_ j o u r n a l _ p a g e _ f i r s t 110 _ a f l o w _ S t r u k t u r b e r i c h t ’ B_h ’
_ j o u r n a l _ p a g e _ l a s t 122 _ a f l o w _ P e a r s o n ’ hP2 ’
_publ_Section_title
; _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −6 2 "
T r i g o n a l − p l a n a r k o o r d i n i e r t e s P l a t i n : D a r s t e l l u n g und S t r u k t u r von _symmetry_space_group_name_H−M " P −6 m 2 "
,→ S r P t A s ( Sb ) , BaPtP ( As , Sb ) , S r P t $ _ x $ P $ _ { 2−x }$ , S r P t $ _ x $ A s $ _ { _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 187
,→ 0 . 9 0 } $ und BaPt$_x$As$_ { 0 . 9 0 } $
; _cell_length_a 2.90650
_cell_length_b 2.90650
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / _cell_length_c 2.83660
,→ s d _ 2 0 8 0 1 3 4 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_ a f l o w _ p r o t o ’ ABC_hP3_187_a_d_f ’ _cell_angle_gamma 120.00000
_aflow_params ’a , c / a ’
_aflow_params_values ’ 4.535 , 1.0769570011 ’ loop_
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _space_group_symop_id
_ a f l o w _ P e a r s o n ’ hP3 ’ _space_group_symop_operation_xyz
1 x,y,z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −6 2 " 2 −y , x−y , z
_symmetry_space_group_name_H−M " P −6 m 2 " 3 −x+y , − x , z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 187 4 x , x−y , − z
5 −x+y , y , − z
_cell_length_a 4.53500 6 −y , − x , − z
_cell_length_b 4.53500 7 −x+y , − x , − z
_cell_length_c 4.88400 8 x , y ,− z
_cell_angle_alpha 90.00000 9 −y , x−y , − z
_cell_angle_beta 90.00000 10 −x+y , y , z
_cell_angle_gamma 120.00000 11 −y , − x , z
12 x , x−y , z
loop_
_space_group_symop_id loop_
_space_group_symop_operation_xyz _atom_site_label
1 x,y,z _atom_site_type_symbol
2 −y , x−y , z _atom_site_symmetry_multiplicity
3 −x+y , − x , z _atom_site_Wyckoff_label
4 x , x−y , − z _atom_site_fract_x
5 −x+y , y , − z _atom_site_fract_y
6 −y , − x , − z _atom_site_fract_z
7 −x+y , − x , − z _atom_site_occupancy
8 x , y ,− z W1 W 1 a 0.00000 0.00000 0.00000 1.00000
9 −y , x−y , − z C1 C 1 d 0.33333 0.66667 0.50000 1.00000
10 −x+y , y , z
11 −y , − x , z Tungsten Carbide (Bh ): AB_hP2_187_d_a - POSCAR
12 x , x−y , z
AB_hP2_187_d_a & a , c / a −−p a r a m s=2 . 9 0 6 5 , 0 . 9 7 5 9 5 0 4 5 5 8 7 5 & P(− 6 ) m2 D_{ 3h
loop_
,→ }^ 1 # 187 ( ad ) & hP2 & B_h & WC & & J . L e c i e j e w i c z , A c t a C r y s t .
_atom_site_label
,→ 14 , 200 ( 1961 )
_atom_site_type_symbol
1.0000000000000000
_atom_site_symmetry_multiplicity
1 . 4 5 3 2 5 0 0 0 0 0 0 0 0 0 −2 . 5 1 7 1 0 2 8 3 6 0 9 9 0 0 0.00000000000000
_atom_site_Wyckoff_label
1.45325000000000 2.51710283609900 0.00000000000000
_atom_site_fract_x
0.00000000000000 0.00000000000000 2.83660000000000
_atom_site_fract_y
C W
_atom_site_fract_z
1 1
_atom_site_occupancy
Direct
Ba1 Ba 1 a 0.00000 0.00000 0.00000 1.00000
0.33333333333333 0.66666666666667 0.50000000000000 C ( 1d )
Pt1 Pt 1 d 0.33333 0.66667 0.50000 1.00000
0.00000000000000 0.00000000000000 0.00000000000000 W ( 1a )
Sb1 Sb 1 f 0.66667 0.33333 0.50000 1.00000

Revised Fe2 P (C22): A2B_hP9_189_fg_bc - CIF

BaPtSb: ABC_hP3_187_a_d_f - POSCAR
# CIF f i l e
ABC_hP3_187_a_d_f & a , c / a −−p a r a m s=4 . 5 3 5 , 1 . 0 7 6 9 5 7 0 0 1 1 & P(− 6 ) m2 D_{ 3h
,→ }^ 1 # 187 ( a d f ) & hP3 & & BaPtSb & & G. Wenski and A. Mewis , Z .
data_findsym−output
,→ a n o r g . a l l g . Chem. 535 , 110−122 ( 1986 )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
1.0000000000000000
2 . 2 6 7 5 0 0 0 0 0 0 0 0 0 0 −3 . 9 2 7 4 2 5 2 0 6 1 6 2 0 0 0.00000000000000
_chemical_name_mineral ’ ’
2.26750000000000 3.92742520616200 0.00000000000000
_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe2 P ’
0.00000000000000 0.00000000000000 4.88400000000000
Ba Pt Sb
loop_
1 1 1
_publ_author_name
Direct
’ Hironobu F u j i i ’
0.00000000000000 0.00000000000000 0.00000000000000 Ba ( 1a )
’ S h i g e h i r o Komura ’
0.33333333333333 0.66666666666667 0.50000000000000 Pt ( 1d )
’ T a k a y o s h i Takeda ’
0.66666666666667 0.33333333333333 0.50000000000000 Sb ( 1f )
’ T e t s u h i k o Okamoto ’
’ Yuji Ito ’
Tungsten Carbide (Bh ): AB_hP2_187_d_a - CIF ’ Jun Akimitsu ’
_journal_name_full
# CIF f i l e ;
J o u r n a l of the P h y s i c a l Society of Japan
data_findsym−output ;
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ j o u r n a l _ v o l u m e 46
_ j o u r n a l _ y e a r 1979
_chemical_name_mineral ’ Tungsten Carbide ’ _ j o u r n a l _ p a g e _ f i r s t 1616
_ c h e m i c a l _ f o r m u l a _ s u m ’W C’ _ j o u r n a l _ p a g e _ l a s t 1621
_publ_Section_title
loop_ ;
_publ_author_name P o l a r i z e d N e u t r o n D i f f r a c t i o n S t u d y o f Fe$_2$P S i n g l e C r y s t a l
’ J . Leciejewicz ’ ;
_journal_name_full
; # Found i n Wyckoff , V o l . I , ( IV , h1 ) p p . 360
Acta C r y s t a l l o g r a p h i c a
; _ a f l o w _ p r o t o ’ A2B_hP9_189_fg_bc ’
_ j o u r n a l _ v o l u m e 14 _ a f l o w _ p a r a m s ’ a , c / a , x3 , x4 ’
_ j o u r n a l _ y e a r 1961 _aflow_params_values ’ 5.877 , 0.584822188191 , 0.256 , 0.589 ’
_ j o u r n a l _ p a g e _ f i r s t 200 _ a f l o w _ S t r u k t u r b e r i c h t ’ C22 ’

738
_ a f l o w _ P e a r s o n ’ hP9 ’ P h y s i c a l Review B
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −6 −2 " _ j o u r n a l _ v o l u m e 66
_symmetry_space_group_name_H−M " P −6 2 m" _ j o u r n a l _ y e a r 2002
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 189 _ j o u r n a l _ p a g e _ f i r s t 014518
_ j o u r n a l _ p a g e _ l a s t 014518
_cell_length_a 5.87700 _publ_Section_title
_cell_length_b 5.87700 ;
_cell_length_c 3.43700 C r y s t a l s t r u c t u r e o f t h e Mg$_{ 1−x } $Al$_x$B$_2$ s u p e r c o n d u c t o r s n e a r $x
_cell_angle_alpha 90.00000 ,→ \ a p p r o x 0 . 5 $
_cell_angle_beta 90.00000 ;
_cell_angle_gamma 120.00000
_ a f l o w _ p r o t o ’ AB4C_hP6_191_a_h_b ’
loop_ _ a f l o w _ p a r a m s ’ a , c / a , z3 ’
_space_group_symop_id _aflow_params_values ’ 3.04436 , 2.20489035462 , 0.2413 ’
_space_group_symop_operation_xyz _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
1 x,y,z _ a f l o w _ P e a r s o n ’ hP6 ’
2 −y , x−y , z
3 −x+y , − x , z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6 2 "
_ a f l o w _ S t r u k t u r b e r i c h t ’ C22 ’ _symmetry_space_group_name_H−M " P 6 /m m m"
_ a f l o w _ P e a r s o n ’ hP9 ’ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 191

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −6 −2 " _cell_length_a 3.04436

_symmetry_space_group_name_H−M " P −6 2 m" _cell_length_b 3.04436
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 189 _cell_length_c 6.71248
_cell_angle_alpha 90.00000
_cell_length_a 5.87700 _cell_angle_beta 90.00000
_cell_length_b 5.87700 _cell_angle_gamma 120.00000
_cell_length_c 3.43700
_cell_angle_alpha 90.00000 loop_
_cell_angle_beta 90.00000 _space_group_symop_id
_cell_angle_gamma 120.00000 _space_group_symop_operation_xyz
1 x,y,z
loop_ 2 x−y , x , z
_space_group_symop_id 3 −y , x−y , z
_space_group_symop_operation_xyz 4 −x , − y , z
1 x,y,z 5 −x+y , − x , z
2 −y , x−y , z 6 y , − x+y , z
3 −x+y , − x , z 7 x−y , − y , − z
4 x−y , − y , − z 8 x , x−y , − z
5 y , x ,− z 9 y , x ,− z
6 −x , − x+y , − z 10 −x+y , y , − z
7 −x+y , − x , − z 11 −x , − x+y , − z
8 x , y ,− z 12 −y , − x , − z
9 −y , x−y , − z 13 −x , − y , − z
10 −x , − x+y , z 14 −x+y , − x , − z
11 x−y , − y , z 15 y , − x+y , − z
12 y , x , z 16 x , y , − z
17 x−y , x , − z
loop_ 18 −y , x−y , − z
_atom_site_label 19 −x+y , y , z
_atom_site_type_symbol 20 −x , − x+y , z
_atom_site_symmetry_multiplicity 21 −y , − x , z
_atom_site_Wyckoff_label 22 x−y , − y , z
_atom_site_fract_x 23 x , x−y , z
_atom_site_fract_y 24 y , x , z
_atom_site_fract_z
_atom_site_occupancy loop_
P1 P 1 b 0.00000 0.00000 0.50000 1.00000 _atom_site_label
P2 P 2 c 0.33333 0.66667 0.00000 1.00000 _atom_site_type_symbol
Fe1 Fe 3 f 0.25600 0.00000 0.00000 1.00000 _atom_site_symmetry_multiplicity
Fe2 Fe 3 g 0.58900 0.00000 0.50000 1.00000 _atom_site_Wyckoff_label
_atom_site_fract_x
Revised Fe2 P (C22): A2B_hP9_189_fg_bc - POSCAR _atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
A2B_hP9_189_fg_bc & a , c / a , x3 , x4 −−p a r a m s=5 . 8 7 7 , 0 . 5 8 4 8 2 2 1 8 8 1 9 1 , 0 . 2 5 6 ,
Al1 Al 1 a 0.00000 0.00000 0.00000 1.00000
,→ 0 . 5 8 9 & P(− 6 ) 2m D_{ 3h }^ 3 # 189 ( b c f g ) & hP9 & C22 & Fe2P & &
Mg1 Mg 1 b 0.00000 0.00000 0.50000 1.00000
,→ H. F u j i i e t a l . , J . P h y s . S o c . J a p a n 46 , 1616−1621 ( 1979 )
B1 B 4 h 0.33333 0.66667 0.24130 1.00000
1.0000000000000000
2 . 9 3 8 5 0 0 0 0 0 0 0 0 0 0 −5 . 0 8 9 6 3 1 2 9 8 0 4 1 1 5 0.00000000000000
2.93850000000000 5.08963129804115 0.00000000000000 AlB4 Mg: AB4C_hP6_191_a_h_b - POSCAR
0.00000000000000 0.00000000000000 3.43700000000000
Fe P AB4C_hP6_191_a_h_b & a , c / a , z3 −−p a r a m s=3 . 0 4 4 3 6 , 2 . 2 0 4 8 9 0 3 5 4 6 2 , 0 . 2 4 1 3 & P6
6 3 ,→ /mmm D_{ 6h }^{ 1 } # 191 ( abh ) & hP6 & & AlB4Mg & & S .
Direct ,→ Margadonna e t a l . , PRB 66 , 014518 ( 2002 )
0.00000000000000 0.25600000000000 0.00000000000000 Fe ( 3f ) 1.0000000000000000
0.25600000000000 0.00000000000000 0.00000000000000 Fe ( 3f ) 1 . 5 2 2 1 8 0 0 0 0 0 0 0 0 0 −2 . 6 3 6 4 9 3 0 9 8 2 6 5 0 0 0.00000000000000
0.74400000000000 0.74400000000000 0.00000000000000 Fe ( 3f ) 1.52218000000000 2.63649309826500 0.00000000000000
0.00000000000000 0.58900000000000 0.50000000000000 Fe ( 3g ) 0.00000000000000 0.00000000000000 6.71248000000000
0.41100000000000 0.41100000000000 0.50000000000000 Fe ( 3g ) Al B Mg
0.58900000000000 0.00000000000000 0.50000000000000 Fe ( 3g ) 1 4 1
0.00000000000000 0.00000000000000 0.50000000000000 P ( 1b ) Direct
0.33333333333333 0.66666666666667 0.00000000000000 P ( 2c ) 0.00000000000000 0.00000000000000 0.00000000000000 Al ( 1a )
0.66666666666667 0.33333333333333 0.00000000000000 P ( 2c ) 0.33333333333333 0.66666666666667 0.24130000000000 B ( 4h )
0.33333333333333 0.66666666666667 0.75870000000000 B ( 4h )
AlB4 Mg: AB4C_hP6_191_a_h_b - CIF 0.66666666666667 0.33333333333333 0.24130000000000 B ( 4h )
0.66666666666667 0.33333333333333 0.75870000000000 B ( 4h )
0.00000000000000 0.00000000000000 0.50000000000000 Mg ( 1b )
# CIF f i l e

data_findsym−output CaCu5 (D2d ): AB5_hP6_191_a_cg - CIF

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al B4 Mg’ data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_publ_author_name _chemical_name_mineral ’ ’
’ S e r e n a Margadonna ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Ca Cu5 ’
’ Kosmas P r a s s i d e s ’
’ Ioannis Arvanitidis ’ loop_
’ Michael Pissas ’ _publ_author_name
’ Georgios Papavassiliou ’ ’ Werner Haucke ’
’ Andrew N. F i t c h ’ _journal_name_full
_journal_name_full ;
; Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie

739
; Acta M e t a l l u r g i c a
_ j o u r n a l _ v o l u m e 244 ;
_ j o u r n a l _ y e a r 1940 _journal_volume 2
_ j o u r n a l _ p a g e _ f i r s t 17 _ j o u r n a l _ y e a r 1954
_ j o u r n a l _ p a g e _ l a s t 22 _ j o u r n a l _ p a g e _ f i r s t 616
_publ_Section_title _ j o u r n a l _ p a g e _ l a s t 620
; _publ_Section_title
K r i s t a l l s t r u k t u r von CaZn$_5$ und CaCu$_5$ ;
; The t i n − r i c h i n t e r m e d i a t e p h a s e s i n t h e a l l o y s o f t i n w i t h cadmium ,
,→ i n d i u m and m e r c u r y
# Found i n P e a r s o n ’ s A l l o y s , p p . 645 ;

_ a f l o w _ p r o t o ’ AB5_hP6_191_a_cg ’ # Found i n P e a r s o n ’ s Handbook , I I I , p p . 3947

_aflow_params ’a , c / a ’
_aflow_params_values ’ 5.405 , 0.773913043478 ’ _ a f l o w _ p r o t o ’ A_hP1_191_a ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D2_d ’ _aflow_params ’a , c / a ’
_ a f l o w _ P e a r s o n ’ hP6 ’ _aflow_params_values ’ 3.2062 , 0.931195808122 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ A_f ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6 2 " _ a f l o w _ P e a r s o n ’ hP1 ’
_symmetry_space_group_name_H−M " P 6 /m m m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 191 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6 2 "
_symmetry_space_group_name_H−M " P 6 /m m m"
_cell_length_a 5.40500 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 191
_cell_length_b 5.40500
_cell_length_c 4.18300 _cell_length_a 3.20620
_cell_angle_alpha 90.00000 _cell_length_b 3.20620
_cell_angle_beta 90.00000 _cell_length_c 2.98560
_cell_angle_gamma 120.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
loop_ _cell_angle_gamma 120.00000
_space_group_symop_id
_space_group_symop_operation_xyz loop_
1 x,y,z _space_group_symop_id
2 x−y , x , z _space_group_symop_operation_xyz
3 −y , x−y , z 1 x,y,z
4 −x , − y , z 2 x−y , x , z
5 −x+y , − x , z 3 −y , x−y , z
6 y , − x+y , z 4 −x , − y , z
7 x−y , − y , − z 5 −x+y , − x , z
8 x , x−y , − z 6 y , − x+y , z
9 y , x ,− z 7 x−y , − y , − z
10 −x+y , y , − z 8 x , x−y , − z
11 −x , − x+y , − z 9 y , x ,− z
12 −y , − x , − z 10 −x+y , y , − z
13 −x , − y , − z 11 −x , − x+y , − z
14 −x+y , − x , − z 12 −y , − x , − z
15 y , − x+y , − z 13 −x , − y , − z
16 x , y , − z 14 −x+y , − x , − z
17 x−y , x , − z 15 y , − x+y , − z
18 −y , x−y , − z 16 x , y , − z
19 −x+y , y , z 17 x−y , x , − z
20 −x , − x+y , z 18 −y , x−y , − z
21 −y , − x , z 19 −x+y , y , z
22 x−y , − y , z 20 −x , − x+y , z
23 x , x−y , z 21 −y , − x , z
24 y , x , z 22 x−y , − y , z
23 x , x−y , z
loop_ 24 y , x , z
_atom_site_label
_atom_site_type_symbol loop_
_atom_site_symmetry_multiplicity _atom_site_label
_atom_site_Wyckoff_label _atom_site_type_symbol
_atom_site_fract_x _atom_site_symmetry_multiplicity
_atom_site_fract_y _atom_site_Wyckoff_label
_atom_site_fract_z _atom_site_fract_x
_atom_site_occupancy _atom_site_fract_y
Ca1 Ca 1 a 0.00000 0.00000 0.00000 1.00000 _atom_site_fract_z
Cu1 Cu 2 c 0.33333 0.66667 0.00000 1.00000 _atom_site_occupancy
Cu2 Cu 3 g 0.50000 0.00000 0.50000 1.00000 Sn1 Sn 1 a 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1 . 0 0 0 0 0

CaCu5 (D2d ): AB5_hP6_191_a_cg - POSCAR Simple Hexagonal Lattice (A f ): A_hP1_191_a - POSCAR

AB5_hP6_191_a_cg & a , c / a −−p a r a m s=5 . 4 0 5 , 0 . 7 7 3 9 1 3 0 4 3 4 7 8 & P6 /mmm D_{ 6h A_hP1_191_a & a , c / a −−p a r a m s=3 . 2 0 6 2 , 0 . 9 3 1 1 9 5 8 0 8 1 2 2 & P6 /mmm D_{ 6h }^{ 1
,→ }^{ 1 } # 191 ( a c g ) & hP6 & D2_d & CaCu5 & & W. Haucke , ZAAC 244 , ,→ } # 191 ( a ) & hP1 & A_f & HgSn6−10 & & G. V. Raynor and J . A.
,→ 17−22 ( 1940 ) ,→ Lee , A c t a M e t a l l u r g i c a 2 , 616−620 ( 1954 )
1.0000000000000000 1.0000000000000000
2 . 7 0 2 5 0 0 0 0 0 0 0 0 0 0 −4 . 6 8 0 8 6 7 3 0 7 4 5 4 8 9 0.00000000000000 1 . 6 0 3 1 0 0 0 0 0 0 0 0 0 0 −2 . 7 7 6 6 5 0 6 4 9 6 1 3 6 7 0.00000000000000
2.70250000000000 4.68086730745489 0.00000000000000 1.60310000000000 2.77665064961367 0.00000000000000
0.00000000000000 0.00000000000000 4.18300000000000 0.00000000000000 0.00000000000000 2.98560000000076
Ca Cu M
1 5 1
Direct Direct
0.00000000000000 0.00000000000000 0.00000000000000 Ca ( 1a ) 0.00000000000000 0.00000000000000 0.00000000000000 M ( 1a )
0.33333333333333 0.66666666666667 0.00000000000000 Cu ( 2c )
0.66666666666667 0.33333333333333 0.00000000000000 Cu ( 2c ) Li3 N: A3B_hP4_191_bc_a - CIF
0.00000000000000 0.50000000000000 0.50000000000000 Cu ( 3g )
0.50000000000000 0.00000000000000 0.50000000000000 Cu ( 3g )
# CIF f i l e
0.50000000000000 0.50000000000000 0.50000000000000 Cu ( 3g )
data_findsym−output
Simple Hexagonal Lattice (A f ): A_hP1_191_a - CIF _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

# CIF f i l e _chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ L i 3 N’
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM loop_
_publ_author_name
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Hg_xSn ’ ’ Duncan H. Gregory ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Sn ’ ’ P a u l M. O’ Meara ’
’ A l e x a n d r a G. Gordon ’
loop_ ’ J a s o n P . Hodges ’
_publ_author_name ’ Simine Short ’
’ G. V. Raynor ’ ’ James D. J o r g e n s e n ’
’ J . A. Lee ’ _journal_name_full
_journal_name_full ;
; Chemistry of M a t e r i a l s

740
; ’ H o r s t Borrmann ’
_ j o u r n a l _ v o l u m e 14 ’ Walter Schnelle ’
_ j o u r n a l _ y e a r 2002 ’ A l e x a n d e r Yaresko ’
_ j o u r n a l _ p a g e _ f i r s t 2063 ’ Y u r i Grin ’
_ j o u r n a l _ p a g e _ l a s t 2070 _journal_name_full
_publ_Section_title ;
; Journal of Solid S t a t e Chemistry
S t r u c t u r e o f L i t h i u m N i t r i d e and T r a n s i t i o n − M e t a l − D o p e d D e r i v a t i v e s , ;
,→ L i $ _ {3−x−y}$M$_x$N (M = Ni , Cu ) : âĂL’ A Powder N e u t r o n _ j o u r n a l _ v o l u m e 177
,→ D i f f r a c t i o n S t u d y _ j o u r n a l _ y e a r 2004
; _ j o u r n a l _ p a g e _ f i r s t 389
_ j o u r n a l _ p a g e _ l a s t 394
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs / _publ_Section_title
,→ sm_lbs_978−3−540−32682−3_554 } ;
On t h e e l e c t r o n i c and s t r u c t u r a l p r o p e r t i e s o f aluminum d i b o r i d e Al$_ {
_ a f l o w _ p r o t o ’ A3B_hP4_191_bc_a ’ ,→ 0 . 9 } $B$_2$
_aflow_params ’a , c / a ’ ;
_aflow_params_values ’ 3.6576 , 1.05902777778 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ # Found i n h t t p : / / e n . w i k i p e d i a . o r g / wiki / Aluminium_diboride
_ a f l o w _ P e a r s o n ’ hP4 ’
_ a f l o w _ p r o t o ’ AB2_hP3_191_a_d ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6 2 " _aflow_params ’a , c / a ’
_symmetry_space_group_name_H−M " P 6 /m m m" _aflow_params_values ’ 3.005 , 1.08276206323 ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 191 _ a f l o w _ S t r u k t u r b e r i c h t ’ C32 ’
_ a f l o w _ P e a r s o n ’ hP3 ’
_cell_length_a 3.65760
_cell_length_b 3.65760 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6 2 "
_cell_length_c 3.87350 _symmetry_space_group_name_H−M " P 6 /m m m"
_cell_angle_alpha 90.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 191
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000 _cell_length_a 3.00500
_cell_length_b 3.00500
loop_ _cell_length_c 3.25370
_space_group_symop_id _cell_angle_alpha 90.00000
_space_group_symop_operation_xyz _cell_angle_beta 90.00000
1 x,y,z _cell_angle_gamma 120.00000
2 x−y , x , z
3 −y , x−y , z loop_
4 −x , − y , z _space_group_symop_id
5 −x+y , − x , z _space_group_symop_operation_xyz
6 y , − x+y , z 1 x,y,z
7 x−y , − y , − z 2 x−y , x , z
8 x , x−y , − z 3 −y , x−y , z
9 y , x ,− z 4 −x , − y , z
10 −x+y , y , − z 5 −x+y , − x , z
11 −x , − x+y , − z 6 y , − x+y , z
12 −y , − x , − z 7 x−y , − y , − z
13 −x , − y , − z 8 x , x−y , − z
14 −x+y , − x , − z 9 y , x ,− z
15 y , − x+y , − z 10 −x+y , y , − z
16 x , y , − z 11 −x , − x+y , − z
17 x−y , x , − z 12 −y , − x , − z
18 −y , x−y , − z 13 −x , − y , − z
19 −x+y , y , z 14 −x+y , − x , − z
20 −x , − x+y , z 15 y , − x+y , − z
21 −y , − x , z 16 x , y , − z
22 x−y , − y , z 17 x−y , x , − z
23 x , x−y , z 18 −y , x−y , − z
24 y , x , z 19 −x+y , y , z
20 −x , − x+y , z
loop_ 21 −y , − x , z
_atom_site_label 22 x−y , − y , z
_atom_site_type_symbol 23 x , x−y , z
_atom_site_symmetry_multiplicity 24 y , x , z
_atom_site_Wyckoff_label
_atom_site_fract_x loop_
_atom_site_fract_y _atom_site_label
_atom_site_fract_z _atom_site_type_symbol
_atom_site_occupancy _atom_site_symmetry_multiplicity
N1 N 1 a 0.00000 0.00000 0.00000 1.00000 _atom_site_Wyckoff_label
Li1 Li 1 b 0.00000 0.00000 0.50000 1.00000 _atom_site_fract_x
Li2 Li 2 c 0.33333 0.66667 0.00000 1.00000 _atom_site_fract_y
_atom_site_fract_z
Li3 N: A3B_hP4_191_bc_a - POSCAR _atom_site_occupancy
Al1 Al 1 a 0.00000 0.00000 0.00000 1.00000
B1 B 2 d 0.33333 0.66667 0.50000 1.00000
A3B_hP4_191_bc_a & a , c / a −−p a r a m s=3 . 6 5 7 6 , 1 . 0 5 9 0 2 7 7 7 7 7 8 & P6 /mmm D_{ 6h
,→ }^ 4 # 191 ( a b c ) & hP4 & & Li3N & & D. H. G r e g o r y e t a l . , Chem.
,→ M a t e r . 14 , 2063−2070 ( 2002 ) Hexagonal ω (C32): AB2_hP3_191_a_d - POSCAR
1.0000000000000000
1 . 8 2 8 8 0 0 0 0 0 0 0 0 0 0 −3 . 1 6 7 5 7 4 5 1 6 8 8 1 9 6 0.00000000000000 AB2_hP3_191_a_d & a , c / a −−p a r a m s=3 . 0 0 5 , 1 . 0 8 2 7 6 2 0 6 3 2 3 & P6 /mmm D_{ 6h
1.82880000000000 3.16757451688196 0.00000000000000 ,→ }^{ 1 } # 191 ( ad ) & hP3 & C32 & AlB2 & h e x a g o n a l omega & U.
0.00000000000000 0.00000000000000 3.87350000000000 ,→ B u r k h a r d t e t a l . , JSSC 177 , 389−394 ( 2004 )
Li N 1.0000000000000000
3 1 1 . 5 0 2 5 0 0 0 0 0 0 0 0 0 0 −2 . 6 0 2 4 0 6 3 3 8 3 7 2 2 4 0.00000000000000
Direct 1.50250000000000 2.60240633837224 0.00000000000000
0.00000000000000 0.00000000000000 0.50000000000000 Li ( 1b ) 0.00000000000000 0.00000000000000 3.25370000000000
0.33333333333333 0.66666666666667 0.00000000000000 Li ( 2c ) Al B
0.66666666666667 0.33333333333333 0.00000000000000 Li ( 2c ) 1 2
0.00000000000000 0.00000000000000 0.00000000000000 N ( 1a ) Direct
0.00000000000000 0.00000000000000 0.00000000000000 Al ( 1a )
Hexagonal ω (C32): AB2_hP3_191_a_d - CIF 0.33333333333333 0.66666666666667 0.50000000000000 B ( 2d )
0.66666666666667 0.33333333333333 0.50000000000000 B ( 2d )
# CIF f i l e
Cu2 Te (Ch ): A2B_hP6_191_h_e - CIF
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM # CIF f i l e

_ c h e m i c a l _ n a m e _ m i n e r a l ’ h e x a g o n a l omega s t r u c t u r e ’ data_findsym−output
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al B2 ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

loop_ _chemical_name_mineral ’ ’
_publ_author_name _ c h e m i c a l _ f o r m u l a _ s u m ’ Cu2 Te ’
’ Ulrich Burkhardt ’
’ V l a d i m i r Gurin ’ loop_
’ F r a n k Haarmann ’ _publ_author_name

741
 ’ H. Nowotny ’ ’ M. H a e b e r l e i n ’
_journal_name_full ’ S. Lidin ’
; ’ U. Schwarz ’
Z e i t s c h r i f t f \ " { u} r Metallkunde _journal_name_full
; ;
_ j o u r n a l _ v o l u m e 37 J o u r n a l o f A l l o y s and Compounds
_ j o u r n a l _ y e a r 1946 ;
_ j o u r n a l _ p a g e _ f i r s t 40 _ j o u r n a l _ v o l u m e 240
_ j o u r n a l _ p a g e _ l a s t 42 _ j o u r n a l _ y e a r 1996
_publ_Section_title _ j o u r n a l _ p a g e _ f i r s t 79
; _ j o u r n a l _ p a g e _ l a s t 84
Die K r i s t a l l s t r u k t u r von Cu$_2$Te _publ_Section_title
; ;
S i n g l e c r y s t a l s t r u c t u r e r e f i n e m e n t and h i g h − p r e s s u r e p r o p e r t i e s o f
# Found i n P e a r s o n ’ s Handbook , V o l . I I I , p p . 3014 ,→ CoSn
;
_ a f l o w _ p r o t o ’ A2B_hP6_191_h_e ’
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 ’ _ a f l o w _ p r o t o ’ AB_hP6_191_f_ad ’
_aflow_params_values ’ 4.237 , 1.71040830776 , 0.306 , 0.16 ’ _aflow_params ’a , c / a ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ C_h ’ _aflow_params_values ’ 5.279 , 0.806914188293 ’
_ a f l o w _ P e a r s o n ’ hP6 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ B35 ’
_ a f l o w _ P e a r s o n ’ hP6 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6 2 "
_symmetry_space_group_name_H−M " P 6 /m m m" _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6 2 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 191 _symmetry_space_group_name_H−M " P 6 /m m m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 191
_cell_length_a 4.23700
_cell_length_b 4.23700 _cell_length_a 5.27900
_cell_length_c 7.24700 _cell_length_b 5.27900
_cell_angle_alpha 90.00000 _cell_length_c 4.25970
_cell_angle_beta 90.00000 _cell_angle_alpha 90.00000
_cell_angle_gamma 120.00000 _cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
loop_
_space_group_symop_id loop_
_space_group_symop_operation_xyz _space_group_symop_id
1 x,y,z _space_group_symop_operation_xyz
2 x−y , x , z 1 x,y,z
3 −y , x−y , z 2 x−y , x , z
4 −x , − y , z 3 −y , x−y , z
5 −x+y , − x , z 4 −x , − y , z
6 y , − x+y , z 5 −x+y , − x , z
7 x−y , − y , − z 6 y , − x+y , z
8 x , x−y , − z 7 x−y , − y , − z
9 y , x ,− z 8 x , x−y , − z
10 −x+y , y , − z 9 y , x ,− z
11 −x , − x+y , − z 10 −x+y , y , − z
12 −y , − x , − z 11 −x , − x+y , − z
13 −x , − y , − z 12 −y , − x , − z
14 −x+y , − x , − z 13 −x , − y , − z
15 y , − x+y , − z 14 −x+y , − x , − z
16 x , y , − z 15 y , − x+y , − z
17 x−y , x , − z 16 x , y , − z
18 −y , x−y , − z 17 x−y , x , − z
19 −x+y , y , z 18 −y , x−y , − z
20 −x , − x+y , z 19 −x+y , y , z
21 −y , − x , z 20 −x , − x+y , z
22 x−y , − y , z 21 −y , − x , z
23 x , x−y , z 22 x−y , − y , z
24 y , x , z 23 x , x−y , z
24 y , x , z
loop_
_atom_site_label loop_
_atom_site_type_symbol _atom_site_label
_atom_site_symmetry_multiplicity _atom_site_type_symbol
_atom_site_Wyckoff_label _atom_site_symmetry_multiplicity
_atom_site_fract_x _atom_site_Wyckoff_label
_atom_site_fract_y _atom_site_fract_x
_atom_site_fract_z _atom_site_fract_y
_atom_site_occupancy _atom_site_fract_z
Te1 Te 2 e 0.00000 0.00000 0.30600 1.00000 _atom_site_occupancy
Cu1 Cu 4 h 0.33333 0.66667 0.16000 1.00000 Sn1 Sn 1 a 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 2 d 0.33333 0.66667 0.50000 1.00000
Cu2 Te (Ch ): A2B_hP6_191_h_e - POSCAR Co1 Co 3 f 0.50000 0.00000 0.00000 1.00000

A2B_hP6_191_h_e & a , c / a , z1 , z2 −−p a r a m s=4 . 2 3 7 , 1 . 7 1 0 4 0 8 3 0 7 7 6 , 0 . 3 0 6 , 0 . 1 6 & CoSn (B35): AB_hP6_191_f_ad - POSCAR

,→ P6 /mmm D_{ 6h }^{ 1 } # 191 ( eh ) & hP6 & C_h & Cu2Te & & H.
,→ Nowotny , Z . M e t a l l k d . 37 , 40−42 ( 1946 ) AB_hP6_191_f_ad & a , c / a −−p a r a m s=5 . 2 7 9 , 0 . 8 0 6 9 1 4 1 8 8 2 9 3 & P6 /mmm D_{ 6h
1.0000000000000000 ,→ }^{ 1 } # 191 ( a d f ) & hP6 & B35 & CoSn & & A. K. L a r s s o n e t a l . ,
2 . 1 1 8 5 0 0 0 0 0 0 0 0 0 0 −3 . 6 6 9 3 4 9 6 3 5 8 3 4 6 7 0.00000000000000 ,→ J . A l l o y s Comp. 240 , 79−84 ( 1996 )
2.11850000000000 3.66934963583467 0.00000000000000 1.0000000000000000
0.00000000000000 0.00000000000000 7.24700000000000 2 . 6 3 9 5 0 0 0 0 0 0 0 0 0 0 −4 . 5 7 1 7 4 8 1 0 6 5 7 8 0 5 0.00000000000000
Cu Te 2.63950000000000 4.57174810657805 0.00000000000000
4 2 0.00000000000000 0.00000000000000 4.25970000000000
Direct Co Sn
0.33333333333333 0.66666666666667 0.16000000000000 Cu ( 4h ) 3 3
0.33333333333333 0.66666666666667 0.84000000000000 Cu ( 4h ) Direct
0.66666666666667 0.33333333333333 0.16000000000000 Cu ( 4h ) 0.00000000000000 0.50000000000000 0.00000000000000 Co ( 3f )
0.66666666666667 0.33333333333333 0.84000000000000 Cu ( 4h ) 0.50000000000000 0.00000000000000 0.00000000000000 Co ( 3f )
0.00000000000000 0.00000000000000 0.30600000000000 Te ( 2e ) 0.50000000000000 0.50000000000000 0.00000000000000 Co ( 3f )
0.00000000000000 0.00000000000000 0.69400000000000 Te ( 2e ) 0.00000000000000 0.00000000000000 0.00000000000000 Sn ( 1a )
0.33333333333333 0.66666666666667 0.50000000000000 Sn ( 2d )
CoSn (B35): AB_hP6_191_f_ad - CIF 0.66666666666667 0.33333333333333 0.50000000000000 Sn ( 2d )

# CIF f i l e AsTi (Bi ): AB_hP8_194_ad_f - CIF

data_findsym−output # CIF f i l e
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_chemical_name_mineral ’ ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ c h e m i c a l _ f o r m u l a _ s u m ’Co Sn ’
_chemical_name_mineral ’ ’
loop_ _ c h e m i c a l _ f o r m u l a _ s u m ’ As Ti ’
_publ_author_name
’ A.K. L a r s s o n ’ loop_

742
_publ_author_name _ c h e m i c a l _ n a m e _ m i n e r a l ’ T h e o r e t i c a l Carbon S t r u c t u r e ’
’ K. Bachmayer ’ _ c h e m i c a l _ f o r m u l a _ s u m ’C’
’ H. Nowotny ’
’ A. Kohl ’ loop_
_journal_name_full _publ_author_name
; ’ P e t e r A. S c h u l t z ’
M o n a t s h e f t e f \ " { u } r Chemie und v e r w a n d t e T e i l e a n d e r e r W i s s e n s c h a f t e n ’ Kevin Leung ’
; ’ E . B. S t e c h e l ’
_ j o u r n a l _ v o l u m e 86 _journal_name_full
_ j o u r n a l _ y e a r 1955 ;
_ j o u r n a l _ p a g e _ f i r s t 39 P h y s i c a l Review B
_ j o u r n a l _ p a g e _ l a s t 43 ;
_publ_Section_title _ j o u r n a l _ v o l u m e 59
; _ j o u r n a l _ y e a r 1999
Die S t r u k t u r von TiAs _ j o u r n a l _ p a g e _ f i r s t 733
; _ j o u r n a l _ p a g e _ l a s t 741
_publ_Section_title
# Found i n Wyckoff , V o l . I , p p . 146−149 ;
S m a l l r i n g s and amorphous t e t r a h e d r a l c a r b o n
_ a f l o w _ p r o t o ’ AB_hP8_194_ad_f ’ ;
_ a f l o w _ p a r a m s ’ a , c / a , z3 ’
_aflow_params_values ’ 3.64 , 3.37362637363 , 0.125 ’ _ a f l o w _ p r o t o ’ A_hP6_194_h ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ B_i ’ _ a f l o w _ p a r a m s ’ a , c / a , x1 ’
_ a f l o w _ P e a r s o n ’ hP8 ’ _aflow_params_values ’ 4.40445 , 0.568892824303 , 0.44799 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " _ a f l o w _ P e a r s o n ’ hP6 ’
_symmetry_space_group_name_H−M " P 63 /m m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_symmetry_space_group_name_H−M " P 63 /m m c "
_cell_length_a 3.64000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_cell_length_b 3.64000
_cell_length_c 12.28000 _cell_length_a 4.40445
_cell_angle_alpha 90.00000 _cell_length_b 4.40445
_cell_angle_beta 90.00000 _cell_length_c 2.50566
_cell_angle_gamma 120.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
loop_ _cell_angle_gamma 120.00000
_space_group_symop_id
_space_group_symop_operation_xyz loop_
1 x,y,z _space_group_symop_id
2 x−y , x , z+1 / 2 _space_group_symop_operation_xyz
3 −y , x−y , z 1 x,y,z
4 −x , − y , z+1 / 2 2 x−y , x , z+1 / 2
5 −x+y , − x , z 3 −y , x−y , z
6 y , − x+y , z+1 / 2 4 −x , − y , z+1 / 2
7 x−y , − y , − z 5 −x+y , − x , z
8 x , x−y , − z+1 / 2 6 y , − x+y , z+1 / 2
9 y , x ,− z 7 x−y , − y , − z
10 −x+y , y , − z+1 / 2 8 x , x−y , − z+1 / 2
11 −x , − x+y , − z 9 y , x ,− z
12 −y , − x , − z+1 / 2 10 −x+y , y , − z+1 / 2
13 −x , − y , − z 11 −x , − x+y , − z
14 −x+y , − x , − z+1 / 2 12 −y , − x , − z+1 / 2
15 y , − x+y , − z 13 −x , − y , − z
16 x , y , − z+1 / 2 14 −x+y , − x , − z+1 / 2
17 x−y , x , − z 15 y , − x+y , − z
18 −y , x−y , − z+1 / 2 16 x , y , − z+1 / 2
19 −x+y , y , z 17 x−y , x , − z
20 −x , − x+y , z+1 / 2 18 −y , x−y , − z+1 / 2
21 −y , − x , z 19 −x+y , y , z
22 x−y , − y , z+1 / 2 20 −x , − x+y , z+1 / 2
23 x , x−y , z 21 −y , − x , z
24 y , x , z+1 / 2 22 x−y , − y , z+1 / 2
23 x , x−y , z
loop_ 24 y , x , z+1 / 2
_atom_site_label
_atom_site_type_symbol loop_
_atom_site_symmetry_multiplicity _atom_site_label
_atom_site_Wyckoff_label _atom_site_type_symbol
_atom_site_fract_x _atom_site_symmetry_multiplicity
_atom_site_fract_y _atom_site_Wyckoff_label
_atom_site_fract_z _atom_site_fract_x
_atom_site_occupancy _atom_site_fract_y
As1 As 2 a 0.00000 0.00000 0.00000 1.00000 _atom_site_fract_z
As2 As 2 d 0.33333 0.66667 0.75000 1.00000 _atom_site_occupancy
Ti1 Ti 4 f 0.33333 0.66667 0.12500 1.00000 C1 C 6 h 0.44799 0.89598 0.25000 1.00000

AsTi (Bi ): AB_hP8_194_ad_f - POSCAR Hypothetical Tetrahedrally Bonded Carbon with 3-Member Rings: A_hP6_194_h - POSCAR

AB_hP8_194_ad_f & a , c / a , z3 −−p a r a m s=3 . 6 4 , 3 . 3 7 3 6 2 6 3 7 3 6 3 , 0 . 1 2 5 & P6_3 / mmc A_hP6_194_h & a , c / a , x1 −−p a r a m s=4 . 4 0 4 4 5 , 0 . 5 6 8 8 9 2 8 2 4 3 0 3 , 0 . 4 4 7 9 9 & P6_3 /
,→ D_{ 6h }^ 4 # 194 ( a d f ) & hP8 & B_i & AsTi & & K. Bachmayer , H. ,→ mmc D_{ 6h }^ 4 # 194 ( h ) & hP6 & & C & h y p o t h e t i c a l 3−member r i n g
,→ Nowtny and A. Kohl , M o n a t s h e f t e f " { u } r Chemie 86 , 39−43 ( 1955 ) ,→ s t r u c t u r e & P . A. S c h u l t z , K. Leung and E . B. S t e c h e l , PRB 59 ,
1.0000000000000000 ,→ 733−741 ( 1999 )
1 . 8 2 0 0 0 0 0 0 0 0 0 0 0 0 −3 . 1 5 2 3 3 2 4 6 9 7 7 5 3 6 0.00000000000000 1.0000000000000000
1.82000000000000 3.15233246977536 0.00000000000000 2 . 2 0 2 2 2 4 1 8 6 1 2 5 5 2 −3 . 8 1 4 3 6 4 1 8 0 0 2 6 4 2 0.00000000000000
0.00000000000000 0.00000000000000 12.28000000000000 2.20222418612552 3.81436418002642 0.00000000000000
As Ti 0.00000000000000 0.00000000000000 2.50566256627303
4 4 C
Direct 6
0.00000000000000 0.00000000000000 0.00000000000000 As ( 2a ) Direct
0.00000000000000 0.00000000000000 0.50000000000000 As ( 2a ) 0.10401971341143 0.55200985670572 0.25000000000000 C ( 6h )
0.33333333333333 0.66666666666667 0.75000000000000 As ( 2d ) 0.44799014329428 0.55200985670572 0.25000000000000 C ( 6h )
0.66666666666667 0.33333333333333 0.25000000000000 As ( 2d ) 0.44799014329428 0.89598028658856 0.25000000000000 C ( 6h )
0.33333333333333 0.66666666666667 0.12500000000000 Ti ( 4f ) 0.55200985670572 0.10401971341143 0.75000000000000 C ( 6h )
0.33333333333333 0.66666666666667 0.37500000000000 Ti ( 4f ) 0.55200985670572 0.44799014329428 0.75000000000000 C ( 6h )
0.66666666666667 0.33333333333333 0.62500000000000 Ti ( 4f ) 0.89598028658856 0.44799014329428 0.75000000000000 C ( 6h )
0.66666666666667 0.33333333333333 0.87500000000000 Ti ( 4f )
CMo: AB_hP12_194_af_bf - CIF
Hypothetical Tetrahedrally Bonded Carbon with 3-Member Rings: A_hP6_194_h - CIF
# CIF f i l e
# CIF f i l e
data_findsym−output
data_findsym−output _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Molybdenum C a r b i d e MAX Phase ’

743
_ c h e m i c a l _ f o r m u l a _ s u m ’C Mo’ α-La (A3’): A_hP4_194_ac - CIF

loop_ # CIF f i l e
_publ_author_name
’ H. Nowotny ’ data_findsym−output
’ R. P a r t h \ ’ { e } ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ R. K i e f f e r ’
’ F . Benesovsky ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a La ’
_journal_name_full _ c h e m i c a l _ f o r m u l a _ s u m ’ La ’
;
M o n a t s h e f t e f \ " { u } r Chemie und v e r w a n d t e T e i l e a n d e r e r W i s s e n s c h a f t e n loop_
; _publ_author_name
_ j o u r n a l _ v o l u m e 85 ’ F.H. Spedding ’
_ j o u r n a l _ y e a r 1954 ’ J . J . Hanak ’
_ j o u r n a l _ p a g e _ f i r s t 255 ’ A.H. Daane ’
_ j o u r n a l _ p a g e _ l a s t 272 _journal_name_full
_publ_Section_title ;
; J o u r n a l o f t h e L e s s Common M e t a l s
Das D r e i s t o f f s y s t e m : Molybd \ " { a } n − − S i l i z i u m − − K o h l e n s t o f f ;
; _journal_volume 3
_ j o u r n a l _ y e a r 1961
_ a f l o w _ p r o t o ’ AB_hP12_194_af_bf ’ _ j o u r n a l _ p a g e _ f i r s t 110
_ a f l o w _ p a r a m s ’ a , c / a , z3 , z4 ’ _ j o u r n a l _ p a g e _ l a s t 124
_aflow_params_values ’ 3.01 , 4.85382059801 , 0.166 , 0.583 ’ _publ_Section_title
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ ;
_ a f l o w _ P e a r s o n ’ hP12 ’ High t e m p e r a t u r e a l l o t r o p y and t h e r m a l e x p a n s i o n o f t h e r a r e − e a r t h
,→ m e t a l s
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " ;
_symmetry_space_group_name_H−M " P 63 /m m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 # Found i n Donohue , p p . 83−86

_cell_length_a 3.01000 _ a f l o w _ p r o t o ’ A_hP4_194_ac ’

_cell_length_b 3.01000 _aflow_params ’a , c / a ’
_cell_length_c 14.61000 _aflow_params_values ’ 3.77 , 3.2175066313 ’
_cell_angle_alpha 90.00000 _ a f l o w _ S t r u k t u r b e r i c h t ’A3 ’ ’
_cell_angle_beta 90.00000 _ a f l o w _ P e a r s o n ’ hP4 ’
_cell_angle_gamma 120.00000
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
loop_ _symmetry_space_group_name_H−M " P 63 /m m c "
_space_group_symop_id _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_space_group_symop_operation_xyz
1 x,y,z _cell_length_a 3.77000
2 x−y , x , z+1 / 2 _cell_length_b 3.77000
3 −y , x−y , z _cell_length_c 12.13000
4 −x , − y , z+1 / 2 _cell_angle_alpha 90.00000
5 −x+y , − x , z _cell_angle_beta 90.00000
6 y , − x+y , z+1 / 2 _cell_angle_gamma 120.00000
7 x−y , − y , − z
8 x , x−y , − z+1 / 2 loop_
9 y , x ,− z _space_group_symop_id
10 −x+y , y , − z+1 / 2 _space_group_symop_operation_xyz
11 −x , − x+y , − z 1 x,y,z
12 −y , − x , − z+1 / 2 2 x−y , x , z+1 / 2
13 −x , − y , − z 3 −y , x−y , z
14 −x+y , − x , − z+1 / 2 4 −x , − y , z+1 / 2
15 y , − x+y , − z 5 −x+y , − x , z
16 x , y , − z+1 / 2 6 y , − x+y , z+1 / 2
17 x−y , x , − z 7 x−y , − y , − z
18 −y , x−y , − z+1 / 2 8 x , x−y , − z+1 / 2
19 −x+y , y , z 9 y , x ,− z
20 −x , − x+y , z+1 / 2 10 −x+y , y , − z+1 / 2
21 −y , − x , z 11 −x , − x+y , − z
22 x−y , − y , z+1 / 2 12 −y , − x , − z+1 / 2
23 x , x−y , z 13 −x , − y , − z
24 y , x , z+1 / 2 14 −x+y , − x , − z+1 / 2
15 y , − x+y , − z
loop_ 16 x , y , − z+1 / 2
_atom_site_label 17 x−y , x , − z
_atom_site_type_symbol 18 −y , x−y , − z+1 / 2
_atom_site_symmetry_multiplicity 19 −x+y , y , z
_atom_site_Wyckoff_label 20 −x , − x+y , z+1 / 2
_atom_site_fract_x 21 −y , − x , z
_atom_site_fract_y 22 x−y , − y , z+1 / 2
_atom_site_fract_z 23 x , x−y , z
_atom_site_occupancy 24 y , x , z+1 / 2
C1 C 2 a 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 2 b 0.00000 0.00000 0.25000 1.00000 loop_
C2 C 4 f 0.33333 0.66667 0.16600 1.00000 _atom_site_label
Mo2 Mo 4 f 0.33333 0.66667 0.58300 1.00000 _atom_site_type_symbol
_atom_site_symmetry_multiplicity
CMo: AB_hP12_194_af_bf - POSCAR _atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
AB_hP12_194_af_bf & a , c / a , z3 , z4 −−p a r a m s=3 . 0 1 , 4 . 8 5 3 8 2 0 5 9 8 0 1 , 0 . 1 6 6 , 0 . 5 8 3
_atom_site_fract_z
,→ & P6_3 / mmc D_{ 6h }^ 4 # 194 ( a b f ^ 2 ) & hP12 & & CMo & MAX P h a s e &
_atom_site_occupancy
,→ H. Nowotny e t a l . M o n a t s h . \ Chem. \ Verw. \ T l . 85 , 255−272 ( 1954
La1 La 2 a 0.00000 0.00000 0.00000 1.00000
,→ )
La2 La 2 c 0.33333 0.66667 0.25000 1.00000
1.0000000000000000
1 . 5 0 5 0 0 0 0 0 0 0 0 0 0 0 −2 . 6 0 6 7 3 6 4 6 5 3 9 1 1 6 0.00000000000000
1.50500000000000 2.60673646539116 0.00000000000000 α-La (A3’): A_hP4_194_ac - POSCAR
0.00000000000000 0.00000000000000 14.61000000000000
C Mo A_hP4_194_ac & a , c / a −−p a r a m s=3 . 7 7 , 3 . 2 1 7 5 0 6 6 3 1 3 & P6_3 / mmc D_{ 6h }^ 4 #
6 6 ,→ 194 ( a c ) & hP4 & A3 ’ & La & a l p h a & F . H. S p e d d i n g , J . J . Hanak
Direct ,→ and A. H. Daane , J . Less−Common M e t a l s 3 , 110−124 ( 1961 )
0.00000000000000 0.00000000000000 0.00000000000000 C ( 2a ) 1.0000000000000000
0.00000000000000 0.00000000000000 0.50000000000000 C ( 2a ) 1 . 8 8 5 0 0 0 0 0 0 0 0 0 0 0 −3 . 2 6 4 9 1 5 7 7 2 2 6 7 0 0 0.00000000000000
0.33333333333333 0.66666666666667 0.16600000000000 C ( 4f ) 1.88500000000000 3.26491577226700 0.00000000000000
0.33333333333333 0.66666666666667 0.33400000000000 C ( 4f ) 0.00000000000000 0.00000000000000 12.13000000000000
0.66666666666667 0.33333333333333 0.66600000000000 C ( 4f ) La
0.66666666666667 0.33333333333333 0.83400000000000 C ( 4f ) 4
0.00000000000000 0.00000000000000 0.25000000000000 Mo ( 2b ) Direct
0.00000000000000 0.00000000000000 0.75000000000000 Mo ( 2b ) 0.00000000000000 0.00000000000000 0.00000000000000 La ( 2a )
0.33333333333333 0.66666666666667 0.58300000000000 Mo ( 4f ) 0.00000000000000 0.00000000000000 0.50000000000000 La ( 2a )
0.33333333333333 0 . 6 6 6 6 6 6 6 6 6 6 6 6 6 7 −0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0 Mo ( 4f ) 0.33333333333333 0.66666666666667 0.25000000000000 La ( 2c )
0.66666666666667 0.33333333333333 0.41700000000000 Mo ( 4f ) 0.66666666666667 0.33333333333333 0.75000000000000 La ( 2c )
0.66666666666667 0.33333333333333 0.08300000000000 Mo ( 4f )

744
Na3 As (D018 ): AB3_hP8_194_c_bf - CIF 0.33333333333333 0.66666666666667 −0 . 0 8 3 0 0 0 0 0 0 0 0 0 0 0 Na ( 4f )
0.33333333333333 0.66666666666667 0.58300000000000 Na ( 4f )
# CIF f i l e 0.66666666666667 0.33333333333333 0.08300000000000 Na ( 4f )
0.66666666666667 0.33333333333333 0.41700000000000 Na ( 4f )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM CaIn2 : AB2_hP6_194_b_f - CIF

_ c h e m i c a l _ n a m e _ m i n e r a l ’ Sodium a r s e n i d e ’ # CIF f i l e
_ c h e m i c a l _ f o r m u l a _ s u m ’ Na3 As ’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ G. B r a u e r ’ _chemical_name_mineral ’ ’
’ E. Z i n t l ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Ca In2 ’
_journal_name_full
; loop_
Z e i t s c h r i f t f \ " { u } r P h y s i k a l i s c h e Chemie _publ_author_name
; ’ A. I a n d e l l i ’
_ j o u r n a l _ v o l u m e 37B _journal_name_full
_ j o u r n a l _ y e a r 1937 ;
_ j o u r n a l _ p a g e _ f i r s t 323 Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
_ j o u r n a l _ p a g e _ l a s t 352 ;
_publ_Section_title _ j o u r n a l _ v o l u m e 330
; _ j o u r n a l _ y e a r 1964
K o n s t i t u t i o n von P h o s p h i d e n , A r s e n i d e n , A n t i m o n i d e n und W i s m u t i d e n d e s _ j o u r n a l _ p a g e _ f i r s t 221
,→ L i t h i u m s , N a t r i u m s und K a l i u m s _ j o u r n a l _ p a g e _ l a s t 232
; _publ_Section_title
;
# Found i n P e a r s o n ’ s Handbook , V o l . I , p p . 1187 MX$_2$−Verbindungen d e r E r d a l k a l i − und S e l t e n e n E r d m e t a l l e m i t G a l l i u m ,
,→ I n d i u m und T h a l l i u m
_ a f l o w _ p r o t o ’ AB3_hP8_194_c_bf ’ ;
_ a f l o w _ p a r a m s ’ a , c / a , z3 ’
_aflow_params_values ’ 5.088 , 1.76533018868 ,− 0.083 ’ # Found i n P e a r s o n ’ s A l l o y s , p p . 499−501
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_18 ’
_ a f l o w _ P e a r s o n ’ hP8 ’ _ a f l o w _ p r o t o ’ AB2_hP6_194_b_f ’
_ a f l o w _ p a r a m s ’ a , c / a , z2 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " _aflow_params_values ’ 4.895 , 1.58324821246 , 0.045 ’
_symmetry_space_group_name_H−M " P 63 /m m c " _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 _ a f l o w _ P e a r s o n ’ hP6 ’

_cell_length_a 5.08800 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "

_cell_length_b 5.08800 _symmetry_space_group_name_H−M " P 63 /m m c "
_cell_length_c 8.98200 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _cell_length_a 4.89500
_cell_angle_gamma 120.00000 _cell_length_b 4.89500
_cell_length_c 7.75000
loop_ _cell_angle_alpha 90.00000
_space_group_symop_id _cell_angle_beta 90.00000
_space_group_symop_operation_xyz _cell_angle_gamma 120.00000
1 x,y,z
2 x−y , x , z+1 / 2 loop_
3 −y , x−y , z _space_group_symop_id
4 −x , − y , z+1 / 2 _space_group_symop_operation_xyz
5 −x+y , − x , z 1 x,y,z
6 y , − x+y , z+1 / 2 2 x−y , x , z+1 / 2
7 x−y , − y , − z 3 −y , x−y , z
8 x , x−y , − z+1 / 2 4 −x , − y , z+1 / 2
9 y , x ,− z 5 −x+y , − x , z
10 −x+y , y , − z+1 / 2 6 y , − x+y , z+1 / 2
11 −x , − x+y , − z 7 x−y , − y , − z
12 −y , − x , − z+1 / 2 8 x , x−y , − z+1 / 2
13 −x , − y , − z 9 y , x ,− z
14 −x+y , − x , − z+1 / 2 10 −x+y , y , − z+1 / 2
15 y , − x+y , − z 11 −x , − x+y , − z
16 x , y , − z+1 / 2 12 −y , − x , − z+1 / 2
17 x−y , x , − z 13 −x , − y , − z
18 −y , x−y , − z+1 / 2 14 −x+y , − x , − z+1 / 2
19 −x+y , y , z 15 y , − x+y , − z
20 −x , − x+y , z+1 / 2 16 x , y , − z+1 / 2
21 −y , − x , z 17 x−y , x , − z
22 x−y , − y , z+1 / 2 18 −y , x−y , − z+1 / 2
23 x , x−y , z 19 −x+y , y , z
24 y , x , z+1 / 2 20 −x , − x+y , z+1 / 2
21 −y , − x , z
loop_ 22 x−y , − y , z+1 / 2
_atom_site_label 23 x , x−y , z
_atom_site_type_symbol 24 y , x , z+1 / 2
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label loop_
_atom_site_fract_x _atom_site_label
_atom_site_fract_y _atom_site_type_symbol
_atom_site_fract_z _atom_site_symmetry_multiplicity
_atom_site_occupancy _atom_site_Wyckoff_label
Na1 Na 2 b 0.00000 0.00000 0.25000 1.00000 _atom_site_fract_x
As1 As 2 c 0.33333 0.66667 0.25000 1.00000 _atom_site_fract_y
Na2 Na 4 f 0.33333 0.66667 −0.08300 1.00000 _atom_site_fract_z
_atom_site_occupancy
Na3 As (D018 ): AB3_hP8_194_c_bf - POSCAR Ca1 Ca 2 b 0.00000 0.00000 0.25000 1.00000
In1 In 4 f 0.33333 0.66667 0.04500 1.00000
AB3_hP8_194_c_bf & a , c / a , z3 −−p a r a m s=5 . 0 8 8 , 1 . 7 6 5 3 3 0 1 8 8 6 8 , − 0 . 0 8 3 & P6_3 /
,→ mmc D_{ 6h }^ 4 # 194 ( b c f ) & hP8 & D0_18 & Na3As & & G. B r a u e r CaIn2 : AB2_hP6_194_b_f - POSCAR
,→ and E . Z i n t l , Z e i t s c h r i f t f \ " { u } r P h y s i k a l i s c h e Chemie 37B ,
,→ 323−352 ( 1937 ) AB2_hP6_194_b_f & a , c / a , z2 −−p a r a m s=4 . 8 9 5 , 1 . 5 8 3 2 4 8 2 1 2 4 6 , 0 . 0 4 5 & P6_3 / mmc
1.0000000000000000 ,→ D_{ 6h }^ 4 # 194 ( b f ) & hP6 & & CaIn2 & & A. I a n d e l l i , ZAAC 330 ,
2 . 5 4 4 0 0 0 0 0 0 0 0 0 0 0 −4 . 4 0 6 3 3 7 2 5 4 4 5 5 0 0 0.00000000000000 ,→ 221−232 ( 1964 )
2.54400000000000 4.40633725445500 0.00000000000000 1.0000000000000000
0.00000000000000 0.00000000000000 8.98200000000000 2 . 4 4 7 5 0 0 0 0 0 0 0 0 0 0 −4 . 2 3 9 1 9 4 3 5 1 5 2 4 8 3 0.00000000000000
As Na 2.44750000000000 4.23919435152483 0.00000000000000
2 6 0.00000000000000 0.00000000000000 7.75000000000000
Direct Ca In
0.33333333333333 0.66666666666667 0.25000000000000 As ( 2c ) 2 4
0.66666666666667 0.33333333333333 0.75000000000000 As ( 2c ) Direct
0.00000000000000 0.00000000000000 0.25000000000000 Na ( 2b ) 0.00000000000000 0.00000000000000 0.25000000000000 Ca ( 2b )
0.00000000000000 0.00000000000000 0.75000000000000 Na ( 2b ) 0.00000000000000 0.00000000000000 0.75000000000000 Ca ( 2b )

745
 0.33333333333333 0.66666666666667 0.04500000000000 In ( 4f ) 0.66666666666667 0.33333333333333 0.25000000000000 N ( 2d )
0.33333333333333 0.66666666666667 0.45500000000000 In ( 4f )
0.66666666666667 0.33333333333333 −0 . 0 4 5 0 0 0 0 0 0 0 0 0 0 0 In ( 4f ) AlCCr2 : ABC2_hP8_194_d_a_f - CIF
0.66666666666667 0.33333333333333 0.54500000000000 In ( 4f )
# CIF f i l e
BN (Bk ): AB_hP4_194_c_d - CIF
data_findsym−output
# CIF f i l e _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

data_findsym−output _ c h e m i c a l _ n a m e _ m i n e r a l ’ H−Phase ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ c h e m i c a l _ f o r m u l a _ s u m ’ Al C Cr2 ’

_ c h e m i c a l _ n a m e _ m i n e r a l ’ Boron N i t r i d e ’ loop_
_ c h e m i c a l _ f o r m u l a _ s u m ’B N’ _publ_author_name
’W. J e i t s c h k o ’
loop_ ’ H. Nowotny ’
_publ_author_name ’ F . Benesovsky ’
’ R. S . P e a s e ’ _journal_name_full
_journal_name_full ;
; M o n a t s h e f t e f \ " { u } r Chemie und v e r w a n d t e T e i l e a n d e r e r W i s s e n s c h a f t e n
Acta C r y s t a l l o g r a p h i c a ;
; _ j o u r n a l _ v o l u m e 94
_journal_volume 5 _ j o u r n a l _ y e a r 1963
_ j o u r n a l _ y e a r 1952 _ j o u r n a l _ p a g e _ f i r s t 672
_ j o u r n a l _ p a g e _ f i r s t 356 _ j o u r n a l _ p a g e _ l a s t 676
_ j o u r n a l _ p a g e _ l a s t 361 _publ_Section_title
_publ_Section_title ;
; K o h l e n s t o f f h a l t i g e t e r n \ " { a } r e V e r b i n d u n g e n ( H−Phase )
An X−ray s t u d y o f b o r o n n i t r i d e ;
;
# Found i n P e a r s o n ’ s Handbook , V o l . I , p p . 677
# Found i n Wyckoff , V o l . I , p p . 184−185
_ a f l o w _ p r o t o ’ ABC2_hP8_194_d_a_f ’
_ a f l o w _ p r o t o ’ AB_hP4_194_c_d ’ _ a f l o w _ p a r a m s ’ a , c / a , z3 ’
_aflow_params ’a , c / a ’ _aflow_params_values ’ 2.86 , 4.48251748252 , 0.086 ’
_aflow_params_values ’ 2.50399 , 2.66023426611 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ B_k ’ _ a f l o w _ P e a r s o n ’ hP8 ’
_ a f l o w _ P e a r s o n ’ hP4 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " _symmetry_space_group_name_H−M " P 63 /m m c "
_symmetry_space_group_name_H−M " P 63 /m m c " _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_cell_length_a 2.86000
_cell_length_a 2.50399 _cell_length_b 2.86000
_cell_length_b 2.50399 _cell_length_c 12.82000
_cell_length_c 6.66120 _cell_angle_alpha 90.00000
_cell_angle_alpha 90.00000 _cell_angle_beta 90.00000
_cell_angle_beta 90.00000 _cell_angle_gamma 120.00000
_cell_angle_gamma 120.00000
loop_
loop_ _space_group_symop_id
_space_group_symop_id _space_group_symop_operation_xyz
_space_group_symop_operation_xyz 1 x,y,z
1 x,y,z 2 x−y , x , z+1 / 2
2 x−y , x , z+1 / 2 3 −y , x−y , z
3 −y , x−y , z 4 −x , − y , z+1 / 2
4 −x , − y , z+1 / 2 5 −x+y , − x , z
5 −x+y , − x , z 6 y , − x+y , z+1 / 2
6 y , − x+y , z+1 / 2 7 x−y , − y , − z
7 x−y , − y , − z 8 x , x−y , − z+1 / 2
8 x , x−y , − z+1 / 2 9 y , x ,− z
9 y , x ,− z 10 −x+y , y , − z+1 / 2
10 −x+y , y , − z+1 / 2 11 −x , − x+y , − z
11 −x , − x+y , − z 12 −y , − x , − z+1 / 2
12 −y , − x , − z+1 / 2 13 −x , − y , − z
13 −x , − y , − z 14 −x+y , − x , − z+1 / 2
14 −x+y , − x , − z+1 / 2 15 y , − x+y , − z
15 y , − x+y , − z 16 x , y , − z+1 / 2
16 x , y , − z+1 / 2 17 x−y , x , − z
17 x−y , x , − z 18 −y , x−y , − z+1 / 2
18 −y , x−y , − z+1 / 2 19 −x+y , y , z
19 −x+y , y , z 20 −x , − x+y , z+1 / 2
20 −x , − x+y , z+1 / 2 21 −y , − x , z
21 −y , − x , z 22 x−y , − y , z+1 / 2
22 x−y , − y , z+1 / 2 23 x , x−y , z
23 x , x−y , z 24 y , x , z+1 / 2
24 y , x , z+1 / 2
loop_
loop_ _atom_site_label
_atom_site_label _atom_site_type_symbol
_atom_site_type_symbol _atom_site_symmetry_multiplicity
_atom_site_symmetry_multiplicity _atom_site_Wyckoff_label
_atom_site_Wyckoff_label _atom_site_fract_x
_atom_site_fract_x _atom_site_fract_y
_atom_site_fract_y _atom_site_fract_z
_atom_site_fract_z _atom_site_occupancy
_atom_site_occupancy C1 C 2 a 0.00000 0.00000 0.00000 1.00000
B1 B 2 c 0.33333 0.66667 0.25000 1.00000 Al1 Al 2 d 0.33333 0.66667 0.75000 1.00000
N1 N 2 d 0.33333 0.66667 0.75000 1.00000 Cr1 Cr 4 f 0.33333 0.66667 0.08600 1.00000

BN (Bk ): AB_hP4_194_c_d - POSCAR AlCCr2 : ABC2_hP8_194_d_a_f - POSCAR

AB_hP4_194_c_d & a , c / a −−p a r a m s=2 . 5 0 3 9 9 , 2 . 6 6 0 2 3 4 2 6 6 1 1 & P6_3 / mmc D_{ 6h ABC2_hP8_194_d_a_f & a , c / a , z3 −−p a r a m s=2 . 8 6 , 4 . 4 8 2 5 1 7 4 8 2 5 2 , 0 . 0 8 6 & P6_3 /
,→ }^ 4 # 194 ( cd ) & hP4 & B_k & BN & & R. S . P e a s e , A c t a C r y s t . 5 , ,→ mmc D_{ 6h }^ 4 # 194 ( a d f ) & hP8 & & AlCCr2 & H−Phase & W.
,→ 356−361 ( 1952 ) ,→ J e i t s c h k o , H. Nowotny and F . Benesovsky , M o n a t s h e f t e f " { u } r
1.0000000000000000 ,→ Chemie 94 , 672−676 ( 1963 )
1 . 2 5 1 9 9 5 0 0 0 0 0 0 0 0 −2 . 1 6 8 5 1 8 9 5 0 8 2 2 2 0 0.00000000000000 1.0000000000000000
1.25199500000000 2.16851895082220 0.00000000000000 1 . 4 3 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 4 7 6 8 3 2 6 5 4 8 2 3 0 0 0.00000000000000
0.00000000000000 0.00000000000000 6.66120000000000 1.43000000000000 2.47683265482300 0.00000000000000
B N 0.00000000000000 0.00000000000000 12.82000000000000
2 2 Al C Cr
Direct 2 2 4
0.33333333333333 0.66666666666667 0.25000000000000 B ( 2c ) Direct
0.66666666666667 0.33333333333333 0.75000000000000 B ( 2c ) 0.33333333333333 0.66666666666667 0.75000000000000 Al ( 2d )
0.33333333333333 0.66666666666667 0.75000000000000 N ( 2d ) 0.66666666666667 0.33333333333333 0.25000000000000 Al ( 2d )

746
 0.00000000000000 0.00000000000000 0.00000000000000 C ( 2a ) Direct
0.00000000000000 0.00000000000000 0.50000000000000 C ( 2a ) 0.16080000000000 0.32160000000000 0.75000000000000 Ni ( 6h )
0.33333333333333 0.66666666666667 0.08600000000000 Cr ( 4f ) 0.16080000000000 0.83920000000000 0.75000000000000 Ni ( 6h )
0.33333333333333 0.66666666666667 0.41400000000000 Cr ( 4f ) 0.32160000000000 0.16080000000000 0.25000000000000 Ni ( 6h )
0.66666666666667 0.33333333333333 −0 . 0 8 6 0 0 0 0 0 0 0 0 0 0 0 Cr ( 4f ) 0.67840000000000 0.83920000000000 0.75000000000000 Ni ( 6h )
0.66666666666667 0.33333333333333 0.58600000000000 Cr ( 4f ) 0.83920000000000 0.16080000000000 0.25000000000000 Ni ( 6h )
0.83920000000000 0.67840000000000 0.25000000000000 Ni ( 6h )
Ni3 Sn (D019 ): A3B_hP8_194_h_c - CIF 0.33333333333333 0.66666666666667 0.25000000000000 Sn ( 2c )
0.66666666666667 0.33333333333333 0.75000000000000 Sn ( 2c )
# CIF f i l e
Hexagonal Graphite (A9): A_hP4_194_bc - CIF
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM # CIF f i l e

_chemical_name_mineral ’ ’ data_findsym−output
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ni3 Sn ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

loop_ _chemical_name_mineral ’ Graphite ’

_publ_author_name _ c h e m i c a l _ f o r m u l a _ s u m ’C’
’ Andrei L. Lyubimtsev ’
’ A l e x e y I . Baranov ’ loop_
’ Andreas Fischer ’ _publ_author_name
’ L a r s Kloo ’ ’ P e t e r Trucano ’
’ B o r i s A. Popovkin ’ ’ Ruey Chen ’
_journal_name_full _journal_name_full
; ;
J o u r n a l o f A l l o y s and Compounds Nature
; ;
_ j o u r n a l _ v o l u m e 340 _ j o u r n a l _ v o l u m e 258
_ j o u r n a l _ y e a r 2002 _ j o u r n a l _ y e a r 1975
_ j o u r n a l _ p a g e _ f i r s t 167 _ j o u r n a l _ p a g e _ f i r s t 136
_ j o u r n a l _ p a g e _ l a s t 172 _ j o u r n a l _ p a g e _ l a s t 137
_publ_Section_title _publ_Section_title
; ;
The s t r u c t u r e and b o n d i n g o f Ni$_3$Sn S t r u c t u r e o f g r a p h i t e by n e u t r o n d i f f r a c t i o n
; ;

_ a f l o w _ p r o t o ’ A3B_hP8_194_h_c ’ # Found i n AMS D a t a b a s e

_ a f l o w _ p a r a m s ’ a , c / a , x2 ’
_aflow_params_values ’ 5.295 , 0.802077431539 , 0.8392 ’ _ a f l o w _ p r o t o ’ A_hP4_194_bc ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_19 ’ _aflow_params ’a , c / a ’
_ a f l o w _ P e a r s o n ’ hP8 ’ _aflow_params_values ’ 2.464 , 2.72362012987 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’A9 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " _ a f l o w _ P e a r s o n ’ hP4 ’
_symmetry_space_group_name_H−M " P 63 /m m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_symmetry_space_group_name_H−M " P 63 /m m c "
_cell_length_a 5.29500 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_cell_length_b 5.29500
_cell_length_c 4.24700 _cell_length_a 2.46400
_cell_angle_alpha 90.00000 _cell_length_b 2.46400
_cell_angle_beta 90.00000 _cell_length_c 6.71100
_cell_angle_gamma 120.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
loop_ _cell_angle_gamma 120.00000
_space_group_symop_id
_space_group_symop_operation_xyz loop_
1 x,y,z _space_group_symop_id
2 x−y , x , z+1 / 2 _space_group_symop_operation_xyz
3 −y , x−y , z 1 x,y,z
4 −x , − y , z+1 / 2 2 x−y , x , z+1 / 2
5 −x+y , − x , z 3 −y , x−y , z
6 y , − x+y , z+1 / 2 4 −x , − y , z+1 / 2
7 x−y , − y , − z 5 −x+y , − x , z
8 x , x−y , − z+1 / 2 6 y , − x+y , z+1 / 2
9 y , x ,− z 7 x−y , − y , − z
10 −x+y , y , − z+1 / 2 8 x , x−y , − z+1 / 2
11 −x , − x+y , − z 9 y , x ,− z
12 −y , − x , − z+1 / 2 10 −x+y , y , − z+1 / 2
13 −x , − y , − z 11 −x , − x+y , − z
14 −x+y , − x , − z+1 / 2 12 −y , − x , − z+1 / 2
15 y , − x+y , − z 13 −x , − y , − z
16 x , y , − z+1 / 2 14 −x+y , − x , − z+1 / 2
17 x−y , x , − z 15 y , − x+y , − z
18 −y , x−y , − z+1 / 2 16 x , y , − z+1 / 2
19 −x+y , y , z 17 x−y , x , − z
20 −x , − x+y , z+1 / 2 18 −y , x−y , − z+1 / 2
21 −y , − x , z 19 −x+y , y , z
22 x−y , − y , z+1 / 2 20 −x , − x+y , z+1 / 2
23 x , x−y , z 21 −y , − x , z
24 y , x , z+1 / 2 22 x−y , − y , z+1 / 2
23 x , x−y , z
loop_ 24 y , x , z+1 / 2
_atom_site_label
_atom_site_type_symbol loop_
_atom_site_symmetry_multiplicity _atom_site_label
_atom_site_Wyckoff_label _atom_site_type_symbol
_atom_site_fract_x _atom_site_symmetry_multiplicity
_atom_site_fract_y _atom_site_Wyckoff_label
_atom_site_fract_z _atom_site_fract_x
_atom_site_occupancy _atom_site_fract_y
Sn1 Sn 2 c 0.33333 0.66667 0.25000 1.00000 _atom_site_fract_z
Ni1 Ni 6 h 0.83920 0.67840 0.25000 1.00000 _atom_site_occupancy
C1 C 2 b 0.00000 0.00000 0.25000 1.00000
Ni3 Sn (D019 ): A3B_hP8_194_h_c - POSCAR C2 C 2 c 0.33333 0.66667 0.25000 1.00000

A3B_hP8_194_h_c & a , c / a , x2 −−p a r a m s=5 . 2 9 5 , 0 . 8 0 2 0 7 7 4 3 1 5 3 9 , 0 . 8 3 9 2 & P6_3 / Hexagonal Graphite (A9): A_hP4_194_bc - POSCAR
,→ mmc D_{ 6h }^ 4 # 194 ( ch ) & hP8 & D0_19 & Ni3Sn & & A. L .
,→ L y u b i m t s e v e t a l . , J . A l l o y s Compd. 340 , 167−172 ( 2002 ) A_hP4_194_bc & a , c / a −−p a r a m s=2 . 4 6 4 , 2 . 7 2 3 6 2 0 1 2 9 8 7 & P6_3 / mmc D_{ 6h }^
1.0000000000000000 ,→ 4 # 194 ( bc ) & hP4 & A9 & C & G r a p h i t e ( u n b u c k l e d ) & P . T r u c a n o
2 . 6 4 7 5 0 0 0 0 0 0 0 0 0 0 −4 . 5 8 5 6 0 4 5 1 3 0 3 9 0 0 0.00000000000000 ,→ and R. Chen , N a t u r e 258 , 136−137 ( 1975 )
2.64750000000000 4.58560451303900 0.00000000000000 1.0000000000000000
0.00000000000000 0.00000000000000 4.24700000000000 1 . 2 3 2 0 0 0 0 0 0 0 0 0 0 0 −2 . 1 3 3 8 8 6 5 9 4 9 2 4 8 6 0.00000000000000
Ni Sn 1.23200000000000 2.13388659492486 0.00000000000000
6 2 0.00000000000000 0.00000000000000 6.71100000000000

747
 C Mo S
4 2 4
Direct Direct
0.00000000000000 0.00000000000000 0.25000000000000 C ( 2b ) 0.33333333333333 0.66666666666667 0.25000000000000 Mo ( 2c )
0.00000000000000 0.00000000000000 0.75000000000000 C ( 2b ) 0.66666666666667 0.33333333333333 0.75000000000000 Mo ( 2c )
0.33333333333333 0.66666666666667 0.25000000000000 C ( 2c ) 0.33333333333333 0.66666666666667 −0 . 1 2 7 5 0 0 0 0 0 0 0 0 0 0 S ( 4f )
0.66666666666667 0.33333333333333 0.75000000000000 C ( 2c ) 0.33333333333333 0.66666666666667 0.62750000000000 S ( 4f )
0.66666666666667 0.33333333333333 0.12750000000000 S ( 4f )
Molybdenite (MoS2 , C7): AB2_hP6_194_c_f - CIF 0.66666666666667 0.33333333333333 0.37250000000000 S ( 4f )

# CIF f i l e W2 B5 (D8h ): A5B2_hP14_194_abdf_f - CIF

data_findsym−output # CIF f i l e
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_chemical_name_mineral ’ Molybdenite ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ c h e m i c a l _ f o r m u l a _ s u m ’Mo S2 ’
_chemical_name_mineral ’ Tungsten boride ’
loop_ _ c h e m i c a l _ f o r m u l a _ s u m ’W2 B5 ’
_publ_author_name
’ B. Sch \ " { o } n f e l d ’ loop_
’ J . J . Huang ’ _publ_author_name
’ S . C. Moss ’ ’ Roland K i e s s l i n g ’
_journal_name_full _journal_name_full
; ;
Acta C r y s t a l l o g r a p h i c a B A c t a Chemica S c a n d i n a v i c a
; ;
_ j o u r n a l _ v o l u m e 39 _journal_volume 1
_ j o u r n a l _ y e a r 1983 _ j o u r n a l _ y e a r 1947
_ j o u r n a l _ p a g e _ f i r s t 404 _ j o u r n a l _ p a g e _ f i r s t 893
_ j o u r n a l _ p a g e _ l a s t 407 _ j o u r n a l _ p a g e _ l a s t 916
_publ_Section_title _publ_Section_title
; ;
A n i s o t r o p i c Mean−Square D i s p l a c e m e n t s (MSD) i n s i n g l e C r y s t a l s o f 2H− The C r y s t a l S t r u c t u r e s o f Molybdenum and T u n g s t e n B o r i d e s
,→ and 3R−MoS$_2$ ;
;
# Found i n Wyckoff , V o l . I I , p p . 188−189
# Found i n AMS D a t a b a s e
_ a f l o w _ p r o t o ’ A5B2_hP14_194_abdf_f ’
_ a f l o w _ p r o t o ’ AB2_hP6_194_c_f ’ _ a f l o w _ p a r a m s ’ a , c / a , z4 , z5 ’
_ a f l o w _ p a r a m s ’ a , c / a , z2 ’ _aflow_params_values ’ 2.982 , 4.651240778 , 0.528 , 0.139 ’
_aflow_params_values ’ 3.161 , 3.8895919013 , 0.6275 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ D8_h ’
_ a f l o w _ S t r u k t u r b e r i c h t ’C7 ’ _ a f l o w _ P e a r s o n ’ hP14 ’
_ a f l o w _ P e a r s o n ’ hP6 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " _symmetry_space_group_name_H−M " P 63 /m m c "
_symmetry_space_group_name_H−M " P 63 /m m c " _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_cell_length_a 2.98200
_cell_length_a 3.16100 _cell_length_b 2.98200
_cell_length_b 3.16100 _cell_length_c 13.87000
_cell_length_c 12.29500 _cell_angle_alpha 90.00000
_cell_angle_alpha 90.00000 _cell_angle_beta 90.00000
_cell_angle_beta 90.00000 _cell_angle_gamma 120.00000
_cell_angle_gamma 120.00000
loop_
loop_ _space_group_symop_id
_space_group_symop_id _space_group_symop_operation_xyz
_space_group_symop_operation_xyz 1 x,y,z
1 x,y,z 2 x−y , x , z+1 / 2
2 x−y , x , z+1 / 2 3 −y , x−y , z
3 −y , x−y , z 4 −x , − y , z+1 / 2
4 −x , − y , z+1 / 2 5 −x+y , − x , z
5 −x+y , − x , z 6 y , − x+y , z+1 / 2
6 y , − x+y , z+1 / 2 7 x−y , − y , − z
7 x−y , − y , − z 8 x , x−y , − z+1 / 2
8 x , x−y , − z+1 / 2 9 y , x ,− z
9 y , x ,− z 10 −x+y , y , − z+1 / 2
10 −x+y , y , − z+1 / 2 11 −x , − x+y , − z
11 −x , − x+y , − z 12 −y , − x , − z+1 / 2
12 −y , − x , − z+1 / 2 13 −x , − y , − z
13 −x , − y , − z 14 −x+y , − x , − z+1 / 2
14 −x+y , − x , − z+1 / 2 15 y , − x+y , − z
15 y , − x+y , − z 16 x , y , − z+1 / 2
16 x , y , − z+1 / 2 17 x−y , x , − z
17 x−y , x , − z 18 −y , x−y , − z+1 / 2
18 −y , x−y , − z+1 / 2 19 −x+y , y , z
19 −x+y , y , z 20 −x , − x+y , z+1 / 2
20 −x , − x+y , z+1 / 2 21 −y , − x , z
21 −y , − x , z 22 x−y , − y , z+1 / 2
22 x−y , − y , z+1 / 2 23 x , x−y , z
23 x , x−y , z 24 y , x , z+1 / 2
24 y , x , z+1 / 2
loop_
loop_ _atom_site_label
_atom_site_label _atom_site_type_symbol
_atom_site_type_symbol _atom_site_symmetry_multiplicity
_atom_site_symmetry_multiplicity _atom_site_Wyckoff_label
_atom_site_Wyckoff_label _atom_site_fract_x
_atom_site_fract_x _atom_site_fract_y
_atom_site_fract_y _atom_site_fract_z
_atom_site_fract_z _atom_site_occupancy
_atom_site_occupancy B1 B 2 a 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 2 c 0.33333 0.66667 0.25000 1.00000 B2 B 2 b 0.00000 0.00000 0.25000 1.00000
S1 S 4 f 0.33333 0.66667 0.62750 1.00000 B3 B 2 d 0.33333 0.66667 0.75000 1.00000
B4 B 4 f 0.33333 0.66667 0.52800 1.00000
Molybdenite (MoS2 , C7): AB2_hP6_194_c_f - POSCAR W1 W 4 f 0.33333 0.66667 0.13900 1.00000

AB2_hP6_194_c_f & a , c / a , z2 −−p a r a m s=3 . 1 6 1 , 3 . 8 8 9 5 9 1 9 0 1 3 , 0 . 6 2 7 5 & P6_3 / mmc W2 B5 (D8h ): A5B2_hP14_194_abdf_f - POSCAR
,→ D_{ 6h }^ 4 # 194 ( c f ) & hP6 & C7 & MoS2 & & B. Sch " { o } n f e l d , J .
,→ J . Huang and S . C. Moss , A c t a C r y s t . B 39 , 404−407 ( 1983 ) A5B2_hP14_194_abdf_f & a , c / a , z4 , z5 −−p a r a m s=2 . 9 8 2 , 4 . 6 5 1 2 4 0 7 7 8 , 0 . 5 2 8 ,
1.0000000000000000 ,→ 0 . 1 3 9 & P6_3 / mmc D_{ 6h }^ 4 # 194 ( a b d f ^ 2 ) & hP14 & D8_h & W2B5 &
1 . 5 8 0 5 0 0 0 0 0 0 0 0 0 0 −2 . 7 3 7 5 0 6 3 0 1 3 6 2 6 1 0.00000000000000 ,→ e p s i l o n & R K i e s s l i n g , A c t a Chem. S c a n d . 1 , 893−916 ( 1947 )
1.58050000000000 2.73750630136261 0.00000000000000 1.0000000000000000
0.00000000000000 0.00000000000000 12.29500000000000 1 . 4 9 1 0 0 0 0 0 0 0 0 0 0 0 −2 . 5 8 2 4 8 7 7 5 4 0 8 5 2 0 0.00000000000000

748
 1.49100000000000 2.58248775408520 0.00000000000000 MgZn2 Hexagonal Laves (C14): AB2_hP12_194_f_ah - POSCAR
0.00000000000000 0.00000000000000 13.87000000000000
B W AB2_hP12_194_f_ah & a , c / a , z2 , x3 −−p a r a m s=5 . 2 2 3 , 1 . 6 4 0 0 5 3 6 0 9 0 4 , 0 . 0 6 2 8 6 ,
10 4 ,→ 0 . 8 3 0 4 8 & P6_3 / mmc D_{ 6h }^ 4 # 194 ( a f h ) & hP12 & C14 & MgZn2 &
Direct ,→ L a v e s & T . Ohba , Y. K i t a n o and Y. Komura , A c t a C r y s t . C 40 , 1−5
0.00000000000000 0.00000000000000 0.00000000000000 B ( 2a ) ,→ ( 1984 )
0.00000000000000 0.00000000000000 0.50000000000000 B ( 2a ) 1.0000000000000000
0.00000000000000 0.00000000000000 0.25000000000000 B ( 2b ) 2 . 6 1 1 5 0 0 0 0 0 0 0 0 0 0 −4 . 5 2 3 2 5 0 6 8 3 9 6 6 1 2 0.00000000000000
0.00000000000000 0.00000000000000 0.75000000000000 B ( 2b ) 2.61150000000000 4.52325068396612 0.00000000000000
0.33333333333333 0.66666666666667 0.75000000000000 B ( 2d ) 0.00000000000000 0.00000000000000 8.56600000000000
0.66666666666667 0.33333333333333 0.25000000000000 B ( 2d ) Mg Zn
0.33333333333333 0.66666666666667 −0 . 0 2 8 0 0 0 0 0 0 0 0 0 0 0 B ( 4f ) 4 8
0.33333333333333 0.66666666666667 0.52800000000000 B ( 4f ) Direct
0.66666666666667 0.33333333333333 0.02800000000000 B ( 4f ) 0.33333333333333 0.66666666666667 0.06286000000000 Mg ( 4f )
0.66666666666667 0.33333333333333 0.47200000000000 B ( 4f ) 0.33333333333333 0.66666666666667 0.43714000000000 Mg ( 4f )
0.33333333333333 0.66666666666667 0.13900000000000 W ( 4f ) 0.66666666666667 0 . 3 3 3 3 3 3 3 3 3 3 3 3 3 3 −0 . 0 6 2 8 6 0 0 0 0 0 0 0 0 0 Mg ( 4f )
0.33333333333333 0.66666666666667 0.36100000000000 W ( 4f ) 0.66666666666667 0.33333333333333 0.56286000000000 Mg ( 4f )
0.66666666666667 0.33333333333333 −0 . 1 3 9 0 0 0 0 0 0 0 0 0 0 0 W ( 4f ) 0.00000000000000 0.00000000000000 0.00000000000000 Zn ( 2a )
0.66666666666667 0.33333333333333 0.63900000000000 W ( 4f ) 0.00000000000000 0.00000000000000 0.50000000000000 Zn ( 2a )
0.16952000000000 0.33904000000000 0.75000000000000 Zn ( 6h )
MgZn2 Hexagonal Laves (C14): AB2_hP12_194_f_ah - CIF 0.16952000000000 0.83048000000000 0.75000000000000 Zn ( 6h )
0.33904000000000 0.16952000000000 0.25000000000000 Zn ( 6h )
# CIF f i l e 0.66096000000000 0.83048000000000 0.75000000000000 Zn ( 6h )
0.83048000000000 0.16952000000000 0.25000000000000 Zn ( 6h )
data_findsym−output 0.83048000000000 0.66096000000000 0.25000000000000 Zn ( 6h )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
LiBC: ABC_hP6_194_c_d_a - CIF
_ c h e m i c a l _ n a m e _ m i n e r a l ’ H e x a g o n a l Laves ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Mg Zn2 ’ # CIF f i l e

loop_ data_findsym−output
_publ_author_name _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
’ T . Ohba ’
’ Y. K i t a n o ’ _chemical_name_mineral ’ ’
’ Y. Komura ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ L i B C’
_journal_name_full
; loop_
Acta C r y s t a l l o g r a p h i c C _publ_author_name
; ’ M i c h a e l W\ " { o } r l e ’
_ j o u r n a l _ v o l u m e 40 ’ R e i n h a r d Nesper ’
_ j o u r n a l _ y e a r 1984 ’ G u n t e r Mair ’
_journal_page_first 1 ’ M a r t i n Schwarz ’
_journal_page_last 5 ’ Hans Georg Von S c h n e r i n g ’
_publ_Section_title _journal_name_full
; ;
The c h a r g e − d e n s i t y s t u d y o f t h e L a v e s p h a s e s , MgZn$_2$ and MgCu$_2$ Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
; ;
_ j o u r n a l _ v o l u m e 621
_ a f l o w _ p r o t o ’ AB2_hP12_194_f_ah ’ _ j o u r n a l _ y e a r 1995
_ a f l o w _ p a r a m s ’ a , c / a , z2 , x3 ’ _ j o u r n a l _ p a g e _ f i r s t 1153
_aflow_params_values ’ 5.223 , 1.64005360904 , 0.06286 , 0.83048 ’ _ j o u r n a l _ p a g e _ l a s t 1159
_ a f l o w _ S t r u k t u r b e r i c h t ’ C14 ’ _publ_Section_title
_ a f l o w _ P e a r s o n ’ hP12 ’ ;
LiBC −− e i n v o l l s t \ " { a } n d i g i n t e r k a l i e r t e r H e t e r o g r a p h i t
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " ;
_symmetry_space_group_name_H−M " P 63 /m m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 _ a f l o w _ p r o t o ’ ABC_hP6_194_c_d_a ’
_aflow_params ’a , c / a ’
_cell_length_a 5.22300 _aflow_params_values ’ 2.752 , 2.56468023256 ’
_cell_length_b 5.22300 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_length_c 8.56600 _ a f l o w _ P e a r s o n ’ hP6 ’
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_cell_angle_gamma 120.00000 _symmetry_space_group_name_H−M " P 63 /m m c "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
loop_
_space_group_symop_id _cell_length_a 2.75200
_space_group_symop_operation_xyz _cell_length_b 2.75200
1 x,y,z _cell_length_c 7.05800
2 x−y , x , z+1 / 2 _cell_angle_alpha 90.00000
3 −y , x−y , z _cell_angle_beta 90.00000
4 −x , − y , z+1 / 2 _cell_angle_gamma 120.00000
5 −x+y , − x , z
6 y , − x+y , z+1 / 2 loop_
7 x−y , − y , − z _space_group_symop_id
8 x , x−y , − z+1 / 2 _space_group_symop_operation_xyz
9 y , x ,− z 1 x,y,z
10 −x+y , y , − z+1 / 2 2 x−y , x , z+1 / 2
11 −x , − x+y , − z 3 −y , x−y , z
12 −y , − x , − z+1 / 2 4 −x , − y , z+1 / 2
13 −x , − y , − z 5 −x+y , − x , z
14 −x+y , − x , − z+1 / 2 6 y , − x+y , z+1 / 2
15 y , − x+y , − z 7 x−y , − y , − z
16 x , y , − z+1 / 2 8 x , x−y , − z+1 / 2
17 x−y , x , − z 9 y , x ,− z
18 −y , x−y , − z+1 / 2 10 −x+y , y , − z+1 / 2
19 −x+y , y , z 11 −x , − x+y , − z
20 −x , − x+y , z+1 / 2 12 −y , − x , − z+1 / 2
21 −y , − x , z 13 −x , − y , − z
22 x−y , − y , z+1 / 2 14 −x+y , − x , − z+1 / 2
23 x , x−y , z 15 y , − x+y , − z
24 y , x , z+1 / 2 16 x , y , − z+1 / 2
17 x−y , x , − z
loop_ 18 −y , x−y , − z+1 / 2
_atom_site_label 19 −x+y , y , z
_atom_site_type_symbol 20 −x , − x+y , z+1 / 2
_atom_site_symmetry_multiplicity 21 −y , − x , z
_atom_site_Wyckoff_label 22 x−y , − y , z+1 / 2
_atom_site_fract_x 23 x , x−y , z
_atom_site_fract_y 24 y , x , z+1 / 2
_atom_site_fract_z
_atom_site_occupancy loop_
Zn1 Zn 2 a 0.00000 0.00000 0.00000 1.00000 _atom_site_label
Mg1 Mg 4 f 0.33333 0.66667 0.06286 1.00000 _atom_site_type_symbol
Zn2 Zn 6 h 0.83048 0.16952 0.25000 1.00000 _atom_site_symmetry_multiplicity

749
_atom_site_Wyckoff_label _atom_site_type_symbol
_atom_site_fract_x _atom_site_symmetry_multiplicity
_atom_site_fract_y _atom_site_Wyckoff_label
_atom_site_fract_z _atom_site_fract_x
_atom_site_occupancy _atom_site_fract_y
Li1 Li 2 a 0.00000 0.00000 0.00000 1.00000 _atom_site_fract_z
B1 B 2 c 0.33333 0.66667 0.25000 1.00000 _atom_site_occupancy
C1 C 2 d 0.33333 0.66667 0.75000 1.00000 C1 C 4 f 0.33333 0.66667 0.05995 1.00000

LiBC: ABC_hP6_194_c_d_a - POSCAR Lonsdaleite (Hexagonal Diamond): A_hP4_194_f - POSCAR

ABC_hP6_194_c_d_a & a , c / a −−p a r a m s=2 . 7 5 2 , 2 . 5 6 4 6 8 0 2 3 2 5 6 & P6_3 / mmc D_{ 6h A_hP4_194_f & a , c / a , z1 −−p a r a m s=2 . 5 0 8 , 1 . 6 6 7 8 6 2 8 3 8 9 2 , 0 . 0 5 9 9 5 & P6_3 / mmc
,→ }^ 4 # 194 ( a c d ) & hP6 & & LiBC & & W\ " o r l e e t a l . , Z . A n o r g . ,→ D_{ 6h }^ 4 # 194 ( f ) & hP4 & & C & L o n s d a l e i t e ( h e x a g o n a l diamond )
,→ A l l g . Chem. 621 , 1153−1159 ( 1995 ) ,→ & A. Y o s h i a s a , Y. Murai , O. O h t a k a and T . K a t s u r a , J p n . J .
1.0000000000000000 ,→ A p p l . P h y s . 42 , 1694−1704 ( 2003 )
1 . 3 7 6 0 0 0 0 0 0 0 0 0 0 0 −2 . 3 8 3 3 0 1 9 1 1 2 1 5 0 0 0.00000000000000 1.0000000000000000
1.37600000000000 2.38330191121500 0.00000000000000 1 . 2 5 4 0 0 0 0 0 0 0 0 0 0 0 −2 . 1 7 1 9 9 1 7 1 2 6 9 1 0 0 0.00000000000000
0.00000000000000 0.00000000000000 7.05800000000000 1.25400000000000 2.17199171269100 0.00000000000000
B C Li 0.00000000000000 0.00000000000000 4.18300000000000
2 2 2 C
Direct 4
0.33333333333333 0.66666666666667 0.25000000000000 B ( 2c ) Direct
0.66666666666667 0.33333333333333 0.75000000000000 B ( 2c ) 0.33333333333333 0.66666666666667 0.05994501553900 C ( 4f )
0.33333333333333 0.66666666666667 0.75000000000000 C ( 2d ) 0.33333333333333 0.66666666666667 0.44005498446100 C ( 4f )
0.66666666666667 0.33333333333333 0.25000000000000 C ( 2d ) 0.66666666666667 0 . 3 3 3 3 3 3 3 3 3 3 3 3 3 3 −0 . 0 5 9 9 4 5 0 1 5 5 3 9 0 0 C ( 4f )
0.00000000000000 0.00000000000000 0.00000000000000 Li ( 2a ) 0.66666666666667 0.33333333333333 0.55994501553900 C ( 4f )
0.00000000000000 0.00000000000000 0.50000000000000 Li ( 2a )
Ni2 In (B82 ): AB2_hP6_194_c_ad - CIF
Lonsdaleite (Hexagonal Diamond): A_hP4_194_f - CIF
# CIF f i l e
# CIF f i l e
data_findsym−output
data_findsym−output _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_chemical_name_mineral ’ ’
_chemical_name_mineral ’ Lonsdaleite ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Ni2 In ’
_ c h e m i c a l _ f o r m u l a _ s u m ’C’
loop_
loop_ _publ_author_name
_publ_author_name ’ M. E l l n e r ’
’ Akira Yoshiasa ’ _journal_name_full
’Yu Murai ’ ;
’ Osamu Ohtaka ’ J o u r n a l o f t h e L e s s Common M e t a l s
’ Tomoo K a t s u r a ’ ;
_journal_name_full _ j o u r n a l _ v o l u m e 48
; _ j o u r n a l _ y e a r 1976
Japanese Journal of Applied Physics _ j o u r n a l _ p a g e _ f i r s t 21
; _ j o u r n a l _ p a g e _ l a s t 52
_ j o u r n a l _ v o l u m e 42 _publ_Section_title
_ j o u r n a l _ y e a r 2003 ;
_ j o u r n a l _ p a g e _ f i r s t 1694 " {U} b e r d i e k r i s t a l l c h e m i s c h e n p a r a m e t e r d e r Ni− , Co− und F e − h a l t i g e n
_ j o u r n a l _ p a g e _ l a s t 1704 ,→ p h a s e n vom NiAs−Typ
_publ_Section_title ;
;
D e t a i l e d S t r u c t u r e s o f H e x a g o n a l Diamond ( l o n s d a l e i t e ) and # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
,→ W u r t z i t e − t y p e BN ,→ s d _ 0 4 5 0 6 2 1
;
_ a f l o w _ p r o t o ’ AB2_hP6_194_c_ad ’
_ a f l o w _ p r o t o ’ A_hP4_194_f ’ _aflow_params ’a , c / a ’
_ a f l o w _ p a r a m s ’ a , c / a , z1 ’ _aflow_params_values ’ 4.186 , 1.22527472527 ’
_aflow_params_values ’ 2.508 , 1.66786283892 , 0.05995 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ B8_2 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ a f l o w _ P e a r s o n ’ hP6 ’
_ a f l o w _ P e a r s o n ’ hP4 ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " _symmetry_space_group_name_H−M " P 63 /m m c "
_symmetry_space_group_name_H−M " P 63 /m m c " _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_cell_length_a 4.18600
_cell_length_a 2.50800 _cell_length_b 4.18600
_cell_length_b 2.50800 _cell_length_c 5.12900
_cell_length_c 4.18300 _cell_angle_alpha 90.00000
_cell_angle_alpha 90.00000 _cell_angle_beta 90.00000
_cell_angle_beta 90.00000 _cell_angle_gamma 120.00000
_cell_angle_gamma 120.00000
loop_
loop_ _space_group_symop_id
_space_group_symop_id _space_group_symop_operation_xyz
_space_group_symop_operation_xyz 1 x,y,z
1 x,y,z 2 x−y , x , z+1 / 2
2 x−y , x , z+1 / 2 3 −y , x−y , z
3 −y , x−y , z 4 −x , − y , z+1 / 2
4 −x , − y , z+1 / 2 5 −x+y , − x , z
5 −x+y , − x , z 6 y , − x+y , z+1 / 2
6 y , − x+y , z+1 / 2 7 x−y , − y , − z
7 x−y , − y , − z 8 x , x−y , − z+1 / 2
8 x , x−y , − z+1 / 2 9 y , x ,− z
9 y , x ,− z 10 −x+y , y , − z+1 / 2
10 −x+y , y , − z+1 / 2 11 −x , − x+y , − z
11 −x , − x+y , − z 12 −y , − x , − z+1 / 2
12 −y , − x , − z+1 / 2 13 −x , − y , − z
13 −x , − y , − z 14 −x+y , − x , − z+1 / 2
14 −x+y , − x , − z+1 / 2 15 y , − x+y , − z
15 y , − x+y , − z 16 x , y , − z+1 / 2
16 x , y , − z+1 / 2 17 x−y , x , − z
17 x−y , x , − z 18 −y , x−y , − z+1 / 2
18 −y , x−y , − z+1 / 2 19 −x+y , y , z
19 −x+y , y , z 20 −x , − x+y , z+1 / 2
20 −x , − x+y , z+1 / 2 21 −y , − x , z
21 −y , − x , z 22 x−y , − y , z+1 / 2
22 x−y , − y , z+1 / 2 23 x , x−y , z
23 x , x−y , z 24 y , x , z+1 / 2
24 y , x , z+1 / 2
loop_
loop_ _atom_site_label
_atom_site_label _atom_site_type_symbol

750
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label loop_
_atom_site_fract_x _atom_site_label
_atom_site_fract_y _atom_site_type_symbol
_atom_site_fract_z _atom_site_symmetry_multiplicity
_atom_site_occupancy _atom_site_Wyckoff_label
Ni1 Ni 2 a 0.00000 0.00000 0.00000 1.00000 _atom_site_fract_x
In1 In 2 c 0.33333 0.66667 0.25000 1.00000 _atom_site_fract_y
Ni2 Ni 2 d 0.33333 0.66667 0.75000 1.00000 _atom_site_fract_z
_atom_site_occupancy
Ni2 In (B82 ): AB2_hP6_194_c_ad - POSCAR N1 N 2 a 0.00000 0.00000 0.00000 1.00000
Al1 Al 2 c 0.33333 0.66667 0.25000 1.00000
Ti1 Ti 4 e 0.00000 0.00000 0.15430 1.00000
AB2_hP6_194_c_ad & a , c / a −−p a r a m s=4 . 1 8 6 , 1 . 2 2 5 2 7 4 7 2 5 2 7 & P6_3 / mmc D_{ 6h
N2 N 4 f 0.33333 0.66667 0.60500 1.00000
,→ }^ 4 # 194 ( a c d ) & hP6 & B8_2 & N i 2 I n & & M. E l l n e r , J .
Ti2 Ti 4 f 0.33333 0.66667 0.05390 1.00000
,→ Less−Common M e t . 48 , 21−52 ( 1976 )
1.0000000000000000
2 . 0 9 3 0 0 0 0 0 0 0 0 0 0 0 −3 . 6 2 5 1 8 2 3 4 0 2 4 2 0 0 0.00000000000000 AlN3 Ti4 : AB3C4_hP16_194_c_af_ef - POSCAR
2.09300000000000 3.62518234024200 0.00000000000000
0.00000000000000 0.00000000000000 5.12900000000000 AB3C4_hP16_194_c_af_ef & a , c / a , z3 , z4 , z5 −−p a r a m s=2 . 9 8 8 , 7 . 8 2 1 9 5 4 4 8 4 6 1 ,
In Ni ,→ 0 . 1 5 4 3 , 0 . 6 0 5 , 0 . 0 5 3 9 & P6_3 / mmc D_{ 6h }^ 4 # 194 ( a c e f ^ 2 ) & hP16 &
2 4 ,→ & AlN3Ti4 & MAX P h a s e & M. W. Barsoum e t a l . , JAP 87 ,
Direct ,→ 8407−8414 ( 2000 )
0.33333333333333 0.66666666666667 0.25000000000000 In ( 2c ) 1.0000000000000000
0.66666666666667 0.33333333333333 0.75000000000000 In ( 2c ) 1 . 4 9 4 0 0 0 0 0 0 0 0 0 0 0 −2 . 5 8 7 6 8 3 9 0 6 5 0 8 0 0 0.00000000000000
0.00000000000000 0.00000000000000 0.00000000000000 Ni ( 2a ) 1.49400000000000 2.58768390650800 0.00000000000000
0.00000000000000 0.00000000000000 0.50000000000000 Ni ( 2a ) 0.00000000000000 0.00000000000000 23.37200000000000
0.33333333333333 0.66666666666667 0.75000000000000 Ni ( 2d ) Al N Ti
0.66666666666667 0.33333333333333 0.25000000000000 Ni ( 2d ) 2 6 8
Direct
AlN3 Ti4 : AB3C4_hP16_194_c_af_ef - CIF 0.33333333333333 0.66666666666667 0.25000000000000 Al ( 2c )
0.66666666666667 0.33333333333333 0.75000000000000 Al ( 2c )
0.00000000000000 0.00000000000000 0.00000000000000 N ( 2a )
# CIF f i l e
0.00000000000000 0.00000000000000 0.50000000000000 N ( 2a )
0.33333333333333 0.66666666666667 0.60500000000000 N ( 4f )
data_findsym−output
0.33333333333333 0.66666666666667 0.89500000000000 N ( 4f )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.66666666666667 0.33333333333333 0.10500000000000 N ( 4f )
0.66666666666667 0.33333333333333 0.39500000000000 N ( 4f )
_ c h e m i c a l _ n a m e _ m i n e r a l ’MAX Phase ’
0.00000000000000 0.00000000000000 0.15430000000000 Ti ( 4e )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al N3 Ti4 ’
0.00000000000000 0.00000000000000 0.34570000000000 Ti ( 4e )
0.00000000000000 0.00000000000000 0.65430000000000 Ti ( 4e )
loop_
0.00000000000000 0.00000000000000 0.84570000000000 Ti ( 4e )
_publ_author_name
0.33333333333333 0.66666666666667 0.05390000000000 Ti ( 4f )
’ M. W. Barsoum ’
0.33333333333333 0.66666666666667 0.44610000000000 Ti ( 4f )
’ C. J . Rawn ’
0.66666666666667 0.33333333333333 −0 . 0 5 3 9 0 0 0 0 0 0 0 0 0 0 Ti ( 4f )
’ T . El−Raghy ’
0.66666666666667 0.33333333333333 0.55390000000000 Ti ( 4f )
’ A. T . P r o c o p i o ’
’W. D. P o r t e r ’
’ H. Wang ’ Hexagonal Close Packed (Mg, A3): A_hP2_194_c - CIF
’ C. R. Hubbard ’
_journal_name_full # CIF f i l e
;
Journal of Applied Physics data_findsym−output
; _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ j o u r n a l _ v o l u m e 87
_ j o u r n a l _ y e a r 2000 _ c h e m i c a l _ n a m e _ m i n e r a l ’ Magnesium ’
_ j o u r n a l _ p a g e _ f i r s t 8407 _ c h e m i c a l _ f o r m u l a _ s u m ’Mg’
_ j o u r n a l _ p a g e _ l a s t 8414
_publ_Section_title loop_
; _publ_author_name
T h e r m a l P r o p e r t i e s o f Ti$_4$AlN$_3$ ’ F . W. von B a t c h e l d e r ’
; ’ R. F . R a e u c h l e ’
_journal_name_full
_ a f l o w _ p r o t o ’ AB3C4_hP16_194_c_af_ef ’ ;
_ a f l o w _ p a r a m s ’ a , c / a , z3 , z4 , z5 ’ P h y s i c a l Review
_aflow_params_values ’ 2.988 , 7.82195448461 , 0.1543 , 0.605 , 0.0539 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ j o u r n a l _ v o l u m e 105
_ a f l o w _ P e a r s o n ’ hP16 ’ _ j o u r n a l _ y e a r 1957
_ j o u r n a l _ p a g e _ f i r s t 59
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " _ j o u r n a l _ p a g e _ l a s t 61
_symmetry_space_group_name_H−M " P 63 /m m c " _publ_Section_title
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 ;
L a t t i c e C o n s t a n t s and B r i l l o u i n Zone O v e r l a p i n D i l u t e Magnesium A l l o y s
_cell_length_a 2.98800 ;
_cell_length_b 2.98800
_cell_length_c 23.37200 # Found i n Donohue , p p . 39−40
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _ a f l o w _ p r o t o ’ A_hP2_194_c ’
_cell_angle_gamma 120.00000 _aflow_params ’a , c / a ’
_aflow_params_values ’ 3.2093 , 1.62359393014 ’
loop_ _ a f l o w _ S t r u k t u r b e r i c h t ’A3 ’
_space_group_symop_id _ a f l o w _ P e a r s o n ’ hP2 ’
_space_group_symop_operation_xyz
1 x,y,z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
2 x−y , x , z+1 / 2 _symmetry_space_group_name_H−M " P 63 /m m c "
3 −y , x−y , z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
4 −x , − y , z+1 / 2
5 −x+y , − x , z _cell_length_a 3.20930
6 y , − x+y , z+1 / 2 _cell_length_b 3.20930
7 x−y , − y , − z _cell_length_c 5.21060
8 x , x−y , − z+1 / 2 _cell_angle_alpha 90.00000
9 y , x ,− z _cell_angle_beta 90.00000
10 −x+y , y , − z+1 / 2 _cell_angle_gamma 120.00000
11 −x , − x+y , − z
12 −y , − x , − z+1 / 2 loop_
13 −x , − y , − z _space_group_symop_id
14 −x+y , − x , − z+1 / 2 _space_group_symop_operation_xyz
15 y , − x+y , − z 1 x,y,z
16 x , y , − z+1 / 2 2 x−y , x , z+1 / 2
17 x−y , x , − z 3 −y , x−y , z
18 −y , x−y , − z+1 / 2 4 −x , − y , z+1 / 2
19 −x+y , y , z 5 −x+y , − x , z
20 −x , − x+y , z+1 / 2 6 y , − x+y , z+1 / 2
21 −y , − x , z 7 x−y , − y , − z
22 x−y , − y , z+1 / 2 8 x , x−y , − z+1 / 2
23 x , x−y , z 9 y , x ,− z
24 y , x , z+1 / 2 10 −x+y , y , − z+1 / 2

751
11 −x , − x+y , − z 17 x−y , x , − z
12 −y , − x , − z+1 / 2 18 −y , x−y , − z+1 / 2
13 −x , − y , − z 19 −x+y , y , z
14 −x+y , − x , − z+1 / 2 20 −x , − x+y , z+1 / 2
15 y , − x+y , − z 21 −y , − x , z
16 x , y , − z+1 / 2 22 x−y , − y , z+1 / 2
17 x−y , x , − z 23 x , x−y , z
18 −y , x−y , − z+1 / 2 24 y , x , z+1 / 2
19 −x+y , y , z
20 −x , − x+y , z+1 / 2 loop_
21 −y , − x , z _atom_site_label
22 x−y , − y , z+1 / 2 _atom_site_type_symbol
23 x , x−y , z _atom_site_symmetry_multiplicity
24 y , x , z+1 / 2 _atom_site_Wyckoff_label
_atom_site_fract_x
loop_ _atom_site_fract_y
_atom_site_label _atom_site_fract_z
_atom_site_type_symbol _atom_site_occupancy
_atom_site_symmetry_multiplicity Mg1 Mg 4 e 0.00000 0.00000 0.04598 1.00000
_atom_site_Wyckoff_label Mg2 Mg 4 f 0.33333 0.66667 0.84417 1.00000
_atom_site_fract_x Ni1 Ni 4 f 0.33333 0.66667 0.12514 1.00000
_atom_site_fract_y Ni2 Ni 6 g 0.50000 0.00000 0.00000 1.00000
_atom_site_fract_z Ni3 Ni 6 h 0.16429 0.32858 0.25000 1.00000
_atom_site_occupancy
Mg1 Mg 2 c 0.33333 0.66667 0.25000 1.00000 MgNi2 Hexagonal Laves (C36): AB2_hP24_194_ef_fgh - POSCAR

Hexagonal Close Packed (Mg, A3): A_hP2_194_c - POSCAR AB2_hP24_194_ef_fgh & a , c / a , z1 , z2 , z3 , x5 −−p a r a m s=4 . 8 2 4 , 3 . 2 8 0 6 7 9 9 3 3 6 7 ,
,→ 0 . 0 4 5 9 8 , 0 . 8 4 4 1 7 , 0 . 1 2 5 1 4 , 0 . 1 6 4 2 9 & P6_3 / mmc D_{ 6h }^ 4 # 194 ( e f ^
A_hP2_194_c & a , c / a −−p a r a m s=3 . 2 0 9 3 , 1 . 6 2 3 5 9 3 9 3 0 1 4 & P6_3 / mmc D_{ 6h }^ 4 # ,→ 2gh ) & hP24 & C36 & MgNi2 & L a v e s & Y. Komura and K. Tokunaga ,
,→ 194 ( c ) & hP2 & A3 & Mg & hcp & F . W. von B a t c h e l d e r and R. F . ,→ A c t a C r y s t . B 36 , 1548−1554 ( 1980 )
,→ R a e u c h l e , P h y s . R e v . 105 , 59−61 ( 1957 ) 1.0000000000000000
1.0000000000000000 2 . 4 1 2 0 0 0 0 0 0 0 0 0 0 0 −4 . 1 7 7 7 0 6 5 4 7 8 5 6 1 3 0.00000000000000
1 . 6 0 4 6 5 0 0 0 0 0 0 0 0 0 −2 . 7 7 9 3 3 5 3 2 8 3 6 5 0 0 0.00000000000000 2.41200000000000 4.17770654785613 0.00000000000000
1.60465000000000 2.77933532836500 0.00000000000000 0.00000000000000 0.00000000000000 15.82600000000000
0.00000000000000 0.00000000000000 5.21060000000000 Mg Ni
Mg 8 16
2 Direct
Direct 0.00000000000000 0.00000000000000 0.04598000000000 Mg ( 4e )
0.33333333333333 0.66666666666667 0.25000000000000 Mg ( 2c ) 0.00000000000000 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 4 5 9 8 0 0 0 0 0 0 0 0 0 Mg ( 4e )
0.66666666666667 0.33333333333333 0.75000000000000 Mg ( 2c ) 0.00000000000000 0.00000000000000 0.45402000000000 Mg ( 4e )
0.00000000000000 0.00000000000000 0.54598000000000 Mg ( 4e )
MgNi2 Hexagonal Laves (C36): AB2_hP24_194_ef_fgh - CIF 0.33333333333333 0.66666666666667 0.65583000000000 Mg ( 4f )
0.33333333333333 0.66666666666667 0.84417000000000 Mg ( 4f )
0.66666666666667 0.33333333333333 0.15583000000000 Mg ( 4f )
# CIF f i l e
0.66666666666667 0.33333333333333 0.34417000000000 Mg ( 4f )
0.33333333333333 0.66666666666667 0.12514000000000 Ni ( 4f )
data_findsym−output
0.33333333333333 0.66666666666667 0.37486000000000 Ni ( 4f )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.66666666666667 0.33333333333333 0.62514000000000 Ni ( 4f )
0.66666666666667 0.33333333333333 0.87486000000000 Ni ( 4f )
_ c h e m i c a l _ n a m e _ m i n e r a l ’ H e x a g o n a l Laves ’
0.00000000000000 0.50000000000000 0.00000000000000 Ni ( 6g )
_ c h e m i c a l _ f o r m u l a _ s u m ’Mg Ni2 ’
0.00000000000000 0.50000000000000 0.50000000000000 Ni ( 6g )
0.50000000000000 0.00000000000000 0.00000000000000 Ni ( 6g )
loop_
0.50000000000000 0.00000000000000 0.50000000000000 Ni ( 6g )
_publ_author_name
0.50000000000000 0.50000000000000 0.00000000000000 Ni ( 6g )
’ Y. Komura ’
0.50000000000000 0.50000000000000 0.50000000000000 Ni ( 6g )
’ K. Tokunaga ’
0.16429000000000 0.32858000000000 0.25000000000000 Ni ( 6h )
_journal_name_full
0.16429000000000 0.83571000000000 0.25000000000000 Ni ( 6h )
;
0.32858000000000 0.16429000000000 0.75000000000000 Ni ( 6h )
Acta C r y s t a l l o g r a p h i c a B
0.67142000000000 0.83571000000000 0.25000000000000 Ni ( 6h )
;
0.83571000000000 0.16429000000000 0.75000000000000 Ni ( 6h )
_ j o u r n a l _ v o l u m e 36
0.83571000000000 0.67142000000000 0.75000000000000 Ni ( 6h )
_ j o u r n a l _ y e a r 1980
_ j o u r n a l _ p a g e _ f i r s t 1548
_ j o u r n a l _ p a g e _ l a s t 1554 Covellite (CuS, B18): AB_hP12_194_df_ce - CIF
_publ_Section_title
; # CIF f i l e
S t r u c t u r a l s t u d i e s o f s t a c k i n g v a r i a n t s i n Mg−base F r i a u f − L a v e s p h a s e s
; data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ a f l o w _ p r o t o ’ AB2_hP24_194_ef_fgh ’
_ a f l o w _ p a r a m s ’ a , c / a , z1 , z2 , z3 , x5 ’ _chemical_name_mineral ’ Covellite ’
_aflow_params_values ’ 4.824 , 3.28067993367 , 0.04598 , 0.84417 , 0.12514 , _ c h e m i c a l _ f o r m u l a _ s u m ’Cu S ’
,→ 0 . 1 6 4 2 9 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ C36 ’ loop_
_ a f l o w _ P e a r s o n ’ hP24 ’ _publ_author_name
’ M a s a a k i Ohmasa ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c " ’ Masatoshi Suzuki ’
_symmetry_space_group_name_H−M " P 63 /m m c " ’ Y o s h i o Tak \ ’ { e } u c h i ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 _journal_name_full
;
_cell_length_a 4.82400 Mineralogical Journal
_cell_length_b 4.82400 ;
_cell_length_c 15.82600 _journal_volume 8
_cell_angle_alpha 90.00000 _ j o u r n a l _ y e a r 1977
_cell_angle_beta 90.00000 _ j o u r n a l _ p a g e _ f i r s t 311
_cell_angle_gamma 120.00000 _ j o u r n a l _ p a g e _ l a s t 319
_publ_Section_title
loop_ ;
_space_group_symop_id A r e f i n e m e n t o f t h e c r y s t a l s t r u c t u r e o f c o v e l l i t e , CuS
_space_group_symop_operation_xyz ;
1 x,y,z
2 x−y , x , z+1 / 2 _ a f l o w _ p r o t o ’ AB_hP12_194_df_ce ’
3 −y , x−y , z _ a f l o w _ p a r a m s ’ a , c / a , z3 , z4 ’
4 −x , − y , z+1 / 2 _aflow_params_values ’ 3.976 , 4.12022132797 , 0.0637 , 0.10724 ’
5 −x+y , − x , z _ a f l o w _ S t r u k t u r b e r i c h t ’ B18 ’
6 y , − x+y , z+1 / 2 _ a f l o w _ P e a r s o n ’ hP12 ’
7 x−y , − y , − z
8 x , x−y , − z+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
9 y , x ,− z _symmetry_space_group_name_H−M " P 63 /m m c "
10 −x+y , y , − z+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
11 −x , − x+y , − z
12 −y , − x , − z+1 / 2 _cell_length_a 3.97600
13 −x , − y , − z _cell_length_b 3.97600
14 −x+y , − x , − z+1 / 2 _cell_length_c 16.38200
15 y , − x+y , − z _cell_angle_alpha 90.00000
16 x , y , − z+1 / 2 _cell_angle_beta 90.00000

752
_cell_angle_gamma 120.00000 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_symmetry_space_group_name_H−M " P 63 /m m c "
loop_ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194
_space_group_symop_id
_space_group_symop_operation_xyz _cell_length_a 3.61900
1 x,y,z _cell_length_b 3.61900
2 x−y , x , z+1 / 2 _cell_length_c 5.04400
3 −y , x−y , z _cell_angle_alpha 90.00000
4 −x , − y , z+1 / 2 _cell_angle_beta 90.00000
5 −x+y , − x , z _cell_angle_gamma 120.00000
6 y , − x+y , z+1 / 2
7 x−y , − y , − z loop_
8 x , x−y , − z+1 / 2 _space_group_symop_id
9 y , x ,− z _space_group_symop_operation_xyz
10 −x+y , y , − z+1 / 2 1 x,y,z
11 −x , − x+y , − z 2 x−y , x , z+1 / 2
12 −y , − x , − z+1 / 2 3 −y , x−y , z
13 −x , − y , − z 4 −x , − y , z+1 / 2
14 −x+y , − x , − z+1 / 2 5 −x+y , − x , z
15 y , − x+y , − z 6 y , − x+y , z+1 / 2
16 x , y , − z+1 / 2 7 x−y , − y , − z
17 x−y , x , − z 8 x , x−y , − z+1 / 2
18 −y , x−y , − z+1 / 2 9 y , x ,− z
19 −x+y , y , z 10 −x+y , y , − z+1 / 2
20 −x , − x+y , z+1 / 2 11 −x , − x+y , − z
21 −y , − x , z 12 −y , − x , − z+1 / 2
22 x−y , − y , z+1 / 2 13 −x , − y , − z
23 x , x−y , z 14 −x+y , − x , − z+1 / 2
24 y , x , z+1 / 2 15 y , − x+y , − z
16 x , y , − z+1 / 2
loop_ 17 x−y , x , − z
_atom_site_label 18 −y , x−y , − z+1 / 2
_atom_site_type_symbol 19 −x+y , y , z
_atom_site_symmetry_multiplicity 20 −x , − x+y , z+1 / 2
_atom_site_Wyckoff_label 21 −y , − x , z
_atom_site_fract_x 22 x−y , − y , z+1 / 2
_atom_site_fract_y 23 x , x−y , z
_atom_site_fract_z 24 y , x , z+1 / 2
_atom_site_occupancy
S1 S 2 c 0.33333 0.66667 0.25000 1.00000 loop_
Cu1 Cu 2 d 0.33333 0.66667 0.75000 1.00000 _atom_site_label
S2 S 4 e 0.00000 0.00000 0.06370 1.00000 _atom_site_type_symbol
Cu2 Cu 4 f 0.33333 0.66667 0.10724 1.00000 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
Covellite (CuS, B18): AB_hP12_194_df_ce - POSCAR _atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
AB_hP12_194_df_ce & a , c / a , z3 , z4 −−p a r a m s=3 . 9 7 6 , 4 . 1 2 0 2 2 1 3 2 7 9 7 , 0 . 0 6 3 7 ,
_atom_site_occupancy
,→ 0 . 1 0 7 2 4 & P6_3 / mmc D_{ 6h }^ 4 # 194 ( c d e f ) & hP12 & B18 & CuS &
Ni1 Ni 2 a 0.00000 0.00000 0.00000 1.00000
,→ C o v e l l i t e & M. Ohmasa , M. S u z u k i and Y. Tak \ ’ { e } u c h i ,
As1 As 2 c 0.33333 0.66667 0.25000 1.00000
,→ M i n e r a l o g i c a l J o u r n a l 8 , 311−319 ( 1977 )
1.0000000000000000
1 . 9 8 8 0 0 0 0 0 0 0 0 0 0 0 −3 . 4 4 3 3 1 7 0 0 5 4 4 7 0 0 0.00000000000000 NiAs (B81 ): AB_hP4_194_c_a - POSCAR
1.98800000000000 3.44331700544700 0.00000000000000
0.00000000000000 0.00000000000000 16.38200000000000 AB_hP4_194_c_a & a , c / a −−p a r a m s=3 . 6 1 9 , 1 . 3 9 3 7 5 5 1 8 0 9 9 & P6_3 / mmc D_{ 6h }^ 4
Cu S ,→ # 194 ( a c ) & hP4 & B8_1 & NiAs & & P . Brand and J . B r i e s t , ZAAC
6 6 ,→ 337 , 209−213 ( 1965 )
Direct 1.0000000000000000
0.33333333333300 0.66666666666700 0.75000000000000 Cu ( 2d ) 1 . 8 0 9 5 0 0 0 0 0 0 0 0 0 0 −3 . 1 3 4 1 4 5 9 3 6 2 9 6 0 0 0.00000000000000
0.66666666666700 0.33333333333300 0.25000000000000 Cu ( 2d ) 1.80950000000000 3.13414593629600 0.00000000000000
0.33333333333300 0.66666666666700 0.10724000000000 Cu ( 4f ) 0.00000000000000 0.00000000000000 5.04400000000000
0.33333333333300 0.66666666666700 0.39276000000000 Cu ( 4f ) As Ni
0.66666666666700 0.33333333333300 0.60724000000000 Cu ( 4f ) 2 2
0.66666666666700 0.33333333333300 0.89276000000000 Cu ( 4f ) Direct
0.33333333333300 0.66666666666700 0.25000000000000 S ( 2c ) 0.33333333333333 0.66666666666667 0.25000000000000 As ( 2c )
0.66666666666700 0.33333333333300 0.75000000000000 S ( 2c ) 0.66666666666667 0.33333333333333 0.75000000000000 As ( 2c )
0.00000000000000 0.00000000000000 0.06370000000000 S ( 4e ) 0.00000000000000 0.00000000000000 0.00000000000000 Ni ( 2a )
0.00000000000000 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 3 7 0 0 0 0 0 0 0 0 0 0 S ( 4e ) 0.00000000000000 0.00000000000000 0.50000000000000 Ni ( 2a )
0.00000000000000 0.00000000000000 0.43630000000000 S ( 4e )
0.00000000000000 0.00000000000000 0.56370000000000 S ( 4e ) β-Tridymite (SiO2 ) (C10): A2B_hP12_194_cg_f - CIF

NiAs (B81 ): AB_hP4_194_c_a - CIF # CIF f i l e

# CIF f i l e data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _chemical_name_mineral ’ beta Tridymite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’
_chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ni As ’ loop_
_publ_author_name
loop_ ’ Kuniaki Kihara ’
_publ_author_name _journal_name_full
’ P . Brand ’ ;
’ J. Briest ’ Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e
_journal_name_full ;
; _ j o u r n a l _ v o l u m e 148
Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie _ j o u r n a l _ y e a r 1978
; _ j o u r n a l _ p a g e _ f i r s t 237
_ j o u r n a l _ v o l u m e 337 _ j o u r n a l _ p a g e _ l a s t 253
_ j o u r n a l _ y e a r 1965 _publ_Section_title
_ j o u r n a l _ p a g e _ f i r s t 209 ;
_ j o u r n a l _ p a g e _ l a s t 213 T h e r m a l c h a n g e i n u n i t − c e l l d i m e n s i o n s , and a h e x a g o n a l s t r u c t u r e o f
_publ_Section_title ,→ t r i d y m i t e
; ;
Das q u a s i − b i n \ " { a } r e System NiAs−−Ni$_ { 1 . 5 } $Sn
; # Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 4759

# Found i n P e a r s o n ’ s Handbook , V o l . I , p p . 1192 _ a f l o w _ p r o t o ’ A2B_hP12_194_cg_f ’

_ a f l o w _ p a r a m s ’ a , c / a , z2 ’
_ a f l o w _ p r o t o ’ AB_hP4_194_c_a ’ _aflow_params_values ’ 5.052 , 1.63697545527 , 0.062 ’
_aflow_params ’a , c / a ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ C10 ’
_aflow_params_values ’ 3.619 , 1.39375518099 ’ _ a f l o w _ P e a r s o n ’ hP12 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ B8_1 ’
_ a f l o w _ P e a r s o n ’ hP4 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 6c 2c "
_symmetry_space_group_name_H−M " P 63 /m m c "

753
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 194 # Found i n P e a r s o n ’ s Handbook V o l . I I I , p p . 3509

_cell_length_a 5.05200 _ a f l o w _ p r o t o ’ A4B_cI40_197_cde_c ’

_cell_length_b 5.05200 _ a f l o w _ p a r a m s ’ a , x1 , x2 , x3 , x4 ’
_cell_length_c 8.27000 _aflow_params_values ’ 8.4295 , 0.1668 , 0.3345 , 0.6476 , 0.7484 ’
_cell_angle_alpha 90.00000 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_cell_angle_beta 90.00000 _aflow_Pearson ’ cI40 ’
_cell_angle_gamma 120.00000
_symmetry_space_group_name_Hall " I 2 2 3"
loop_ _symmetry_space_group_name_H−M " I 2 3 "
_space_group_symop_id _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 197
_space_group_symop_operation_xyz
1 x,y,z _cell_length_a 8.42950
2 x−y , x , z+1 / 2 _cell_length_b 8.42950
3 −y , x−y , z _cell_length_c 8.42950
4 −x , − y , z+1 / 2 _cell_angle_alpha 90.00000
5 −x+y , − x , z _cell_angle_beta 90.00000
6 y , − x+y , z+1 / 2 _cell_angle_gamma 90.00000
7 x−y , − y , − z
8 x , x−y , − z+1 / 2 loop_
9 y , x ,− z _space_group_symop_id
10 −x+y , y , − z+1 / 2 _space_group_symop_operation_xyz
11 −x , − x+y , − z 1 x,y,z
12 −y , − x , − z+1 / 2 2 x ,− y ,− z
13 −x , − y , − z 3 −x , y , − z
14 −x+y , − x , − z+1 / 2 4 −x , − y , z
15 y , − x+y , − z 5 y,z,x
16 x , y , − z+1 / 2 6 y ,− z ,− x
17 x−y , x , − z 7 −y , z , − x
18 −y , x−y , − z+1 / 2 8 −y , − z , x
19 −x+y , y , z 9 z ,x,y
20 −x , − x+y , z+1 / 2 10 z , − x , − y
21 −y , − x , z 11 −z , x , − y
22 x−y , − y , z+1 / 2 12 −z , − x , y
23 x , x−y , z 13 x+1 / 2 , y+1 / 2 , z+1 / 2
24 y , x , z+1 / 2 14 x+1 / 2 , − y+1 / 2 , − z+1 / 2
15 −x+1 / 2 , y+1 / 2 , − z+1 / 2
loop_ 16 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_label 17 y+1 / 2 , z+1 / 2 , x+1 / 2
_atom_site_type_symbol 18 y+1 / 2 , − z+1 / 2 , − x+1 / 2
_atom_site_symmetry_multiplicity 19 −y+1 / 2 , z+1 / 2 , − x+1 / 2
_atom_site_Wyckoff_label 20 −y+1 / 2 , − z+1 / 2 , x+1 / 2
_atom_site_fract_x 21 z+1 / 2 , x+1 / 2 , y+1 / 2
_atom_site_fract_y 22 z+1 / 2 , − x+1 / 2 , − y+1 / 2
_atom_site_fract_z 23 −z+1 / 2 , x+1 / 2 , − y+1 / 2
_atom_site_occupancy 24 −z+1 / 2 , − x+1 / 2 , y+1 / 2
O1 O 2 c 0.33333 0.66667 0.25000 1.00000
Si1 Si 4 f 0.33333 0.66667 0.06200 1.00000 loop_
O2 O 6 g 0.50000 0.00000 0.00000 1.00000 _atom_site_label
_atom_site_type_symbol
β-Tridymite (SiO2 ) (C10): A2B_hP12_194_cg_f - POSCAR _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
A2B_hP12_194_cg_f & a , c / a , z2 −−p a r a m s=5 . 0 5 2 , 1 . 6 3 6 9 7 5 4 5 5 2 7 , 0 . 0 6 2 & P6_3 /
_atom_site_fract_y
,→ mmc D_{ 6h }^ 4 # 194 ( c f g ) & hP12 & C10 & SiO2 & b e t a t r i d y m i t e &
_atom_site_fract_z
,→ K. K i h a r a , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e 148 , 237−253 (
_atom_site_occupancy
,→ 1978 )
Ga1 Ga 8 c 0.16680 0.16680 0.16680 1.00000
1.0000000000000000
Ni1 Ni 8 c 0.33450 0.33450 0.33450 1.00000
2 . 5 2 6 0 0 0 0 0 0 0 0 0 0 0 −4 . 3 7 5 1 6 0 3 3 9 9 1 8 9 9 0.00000000000000
Ga2 Ga 12 d 0 . 6 4 7 6 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1.00000
2.52600000000000 4.37516033991899 0.00000000000000
Ga3 Ga 12 e 0 . 7 4 8 4 0 0 . 5 0 0 0 0 0 . 0 0 0 0 0 1.00000
0.00000000000000 0.00000000000000 8.27000000000000
O Si
8 4 Ga4 Ni: A4B_cI40_197_cde_c - POSCAR
Direct
0.33333333333333 0.66666666666667 0.25000000000000 O ( 2c ) A4B_cI40_197_cde_c & a , x1 , x2 , x3 , x4 −−p a r a m s=8 . 4 2 9 5 , 0 . 1 6 6 8 , 0 . 3 3 4 5 , 0 . 6 4 7 6 ,
0.66666666666667 0.33333333333333 0.75000000000000 O ( 2c ) ,→ 0 . 7 4 8 4 & I 2 3 T^ 3 # 197 ( c ^ 2de ) & c I 4 0 & & Ga4Ni & & L i a n g
0.00000000000000 0.50000000000000 0.00000000000000 O ( 6g ) ,→ J i n g k u i and Xie S i s h e n , S c i e n t i a S i n i c a A 26 , 1305−1313 ( 1983 )
0.00000000000000 0.50000000000000 0.50000000000000 O ( 6g ) 1.0000000000000000
0.50000000000000 0.00000000000000 0.00000000000000 O ( 6g ) −4 . 2 1 4 7 5 0 0 0 0 0 0 0 0 0 4.21475000000000 4.21475000000000
0.50000000000000 0.00000000000000 0.50000000000000 O ( 6g ) 4 . 2 1 4 7 5 0 0 0 0 0 0 0 0 0 −4 . 2 1 4 7 5 0 0 0 0 0 0 0 0 0 4.21475000000000
0.50000000000000 0.50000000000000 0.00000000000000 O ( 6g ) 4.21475000000000 4 . 2 1 4 7 5 0 0 0 0 0 0 0 0 0 −4 . 2 1 4 7 5 0 0 0 0 0 0 0 0 0
0.50000000000000 0.50000000000000 0.50000000000000 O ( 6g ) Ga Ni
0.33333333333333 0.66666666666667 0.06200000000000 Si ( 4f ) 16 4
0.33333333333333 0.66666666666667 0.43800000000000 Si ( 4f ) Direct
0.66666666666667 0 . 3 3 3 3 3 3 3 3 3 3 3 3 3 3 −0 . 0 6 2 0 0 0 0 0 0 0 0 0 0 0 Si ( 4f ) 0.00000000000000 0.35240000000000 0.35240000000000 Ga ( 12d )
0.66666666666667 0.33333333333333 0.56200000000000 Si ( 4f ) 0.00000000000000 0.64760000000000 0.64760000000000 Ga ( 12d )
0.35240000000000 0.00000000000000 0.35240000000000 Ga ( 12d )
Ga4 Ni: A4B_cI40_197_cde_c - CIF 0.35240000000000 0.35240000000000 0.00000000000000 Ga ( 12d )
0.64760000000000 0.00000000000000 0.64760000000000 Ga ( 12d )
0.64760000000000 0.64760000000000 0.00000000000000 Ga ( 12d )
# CIF f i l e
0.24840000000000 0.50000000000000 0.74840000000000 Ga ( 12e )
0.25160000000000 0.75160000000000 0.50000000000000 Ga ( 12e )
data_findsym−output
0.50000000000000 0.25160000000000 0.75160000000000 Ga ( 12e )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0.50000000000000 0.74840000000000 0.24840000000000 Ga ( 12e )
0.74840000000000 0.24840000000000 0.50000000000000 Ga ( 12e )
_chemical_name_mineral ’ ’
0.75160000000000 0.50000000000000 0.25160000000000 Ga ( 12e )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ga4 Ni ’
0.00000000000000 0.00000000000000 0.66640000000000 Ga ( 8c )
0.00000000000000 0.66640000000000 0.00000000000000 Ga ( 8c )
loop_
0.33360000000000 0.33360000000000 0.33360000000000 Ga ( 8c )
_publ_author_name
0.66640000000000 0.00000000000000 0.00000000000000 Ga ( 8c )
’ Liang Jingkui ’
0.00000000000000 0.00000000000000 0.33100000000000 Ni ( 8c )
’ Xie S i s h e n ’
0.00000000000000 0.33100000000000 0.00000000000000 Ni ( 8c )
_journal_name_full
0.33100000000000 0.00000000000000 0.00000000000000 Ni ( 8c )
;
0.66900000000000 0.66900000000000 0.66900000000000 Ni ( 8c )
S c i e n t i a S i n i c a , S e r i e s A: M a t h e m a t i c a l , P h y s i c a l , A s t r o n o m i c a l and
,→ T e c h n i c a l S c i e n c e s , E n g l i s h E d i t i o n
; Ullmanite (NiSSb, F01 ): ABC_cP12_198_a_a_a - CIF
_ j o u r n a l _ v o l u m e 26
_ j o u r n a l _ y e a r 1983 # CIF f i l e
_ j o u r n a l _ p a g e _ f i r s t 1305
_ j o u r n a l _ p a g e _ l a s t 1313 data_findsym−output
_publ_Section_title _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
;
The S t r u c t u r e o f NiGa$_4$ C r y s t a l −− A New Vacancy C o n t r o l l e d $ \ _chemical_name_mineral ’ Ullmanite ’
,→ gamma$−Brass P h a s e _ c h e m i c a l _ f o r m u l a _ s u m ’ Ni S Sb ’
;
loop_

754
_publ_author_name ;
’ Y o s h i o Tak \ ’ { e } u c h i ’ Journal of Physical Chemistry B
_journal_name_full ;
; _ j o u r n a l _ v o l u m e 101
Mineralogical Journal _ j o u r n a l _ y e a r 1997
; _ j o u r n a l _ p a g e _ f i r s t 5794
_journal_volume 2 _ j o u r n a l _ p a g e _ l a s t 5799
_ j o u r n a l _ y e a r 1957 _publ_Section_title
_ j o u r n a l _ p a g e _ f i r s t 90 ;
_ j o u r n a l _ p a g e _ l a s t 102 S i n g l e − C r y s t a l S t r u c t u r e and E l e c t r o n D e n s i t y D i s t r i b u t i o n o f Ammonia
_publ_Section_title ,→ a t 160 K on t h e B a s i s o f X−ray D i f f r a c t i o n D a t a
; ;
The A b s o l u t e S t r u c t u r e o f U l l m a n i t e , NiSbS
; _ a f l o w _ p r o t o ’ A3B_cP16_198_b_a ’
_ a f l o w _ p a r a m s ’ a , x1 , x2 , y2 , z2 ’
_ a f l o w _ p r o t o ’ ABC_cP12_198_a_a_a ’ _aflow_params_values ’ 5.1305 , 0.2107 , 0.3689 , 0.2671 , 0.1159 ’
_ a f l o w _ p a r a m s ’ a , x1 , x2 , x3 ’ _ a f l o w _ S t r u k t u r b e r i c h t ’D1 ’
_aflow_params_values ’ 5.881 ,− 0.024 , 0.39 , 0.875 ’ _ a f l o w _ P e a r s o n ’ cP16 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ F0_1 ’
_ a f l o w _ P e a r s o n ’ cP12 ’ _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 a c 2ab 3 P2_13 "
_symmetry_space_group_name_H−M " P 21 3 "
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 a c 2ab 3 P2_13 " _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 198
_symmetry_space_group_name_H−M " P 21 3 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 198 _cell_length_a 5.13050
_cell_length_b 5.13050
_cell_length_a 5.88100 _cell_length_c 5.13050
_cell_length_b 5.88100 _cell_angle_alpha 90.00000
_cell_length_c 5.88100 _cell_angle_beta 90.00000
_cell_angle_alpha 90.00000 _cell_angle_gamma 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000 loop_
_space_group_symop_id
loop_ _space_group_symop_operation_xyz
_space_group_symop_id 1 x,y,z
_space_group_symop_operation_xyz 2 x+1 / 2 , − y+1 / 2 , − z
1 x,y,z 3 −x , y+1 / 2 , − z+1 / 2
2 x+1 / 2 , − y+1 / 2 , − z 4 −x+1 / 2 , − y , z+1 / 2
3 −x , y+1 / 2 , − z+1 / 2 5 y,z,x
4 −x+1 / 2 , − y , z+1 / 2 6 y+1 / 2 , − z+1 / 2 , − x
5 y,z,x 7 −y , z+1 / 2 , − x+1 / 2
6 y+1 / 2 , − z+1 / 2 , − x 8 −y+1 / 2 , − z , x+1 / 2
7 −y , z+1 / 2 , − x+1 / 2 9 z ,x,y
8 −y+1 / 2 , − z , x+1 / 2 10 z+1 / 2 , − x+1 / 2 , − y
9 z ,x,y 11 −z , x+1 / 2 , − y+1 / 2
10 z+1 / 2 , − x+1 / 2 , − y 12 −z+1 / 2 , − x , y+1 / 2
11 −z , x+1 / 2 , − y+1 / 2
12 −z+1 / 2 , − x , y+1 / 2 loop_
_atom_site_label
loop_ _atom_site_type_symbol
_atom_site_label _atom_site_symmetry_multiplicity
_atom_site_type_symbol _atom_site_Wyckoff_label
_atom_site_symmetry_multiplicity _atom_site_fract_x
_atom_site_Wyckoff_label _atom_site_fract_y
_atom_site_fract_x _atom_site_fract_z
_atom_site_fract_y _atom_site_occupancy
_atom_site_fract_z N1 N 4 a 0.21070 0.21070 0.21070 1.00000
_atom_site_occupancy H1 H 12 b 0 . 3 6 8 9 0 0 . 2 6 7 1 0 0 . 1 1 5 9 0 1 . 0 0 0 0 0
Ni1 Ni 4 a −0.02400 −0.02400 −0.02400 1.00000
S1 S 4 a 0.39000 0.39000 0.39000 1.00000 Ammonia (NH3 , D1): A3B_cP16_198_b_a - POSCAR
Sb1 Sb 4 a 0.87500 0.87500 0.87500 1.00000
A3B_cP16_198_b_a & a , x1 , x2 , y2 , z2 −−p a r a m s=5 . 1 3 0 5 , 0 . 2 1 0 7 , 0 . 3 6 8 9 , 0 . 2 6 7 1 ,
Ullmanite (NiSSb, F01 ): ABC_cP12_198_a_a_a - POSCAR ,→ 0 . 1 1 5 9 & P2_13 T^ 4 # 198 ( ab ) & cP16 & D1 & NH3 & Ammonia &
,→ R. Boese e t a l . , J . P h y s . Chem. B 101 , 5794−5799 ( 1997 )
ABC_cP12_198_a_a_a & a , x1 , x2 , x3 −−p a r a m s=5 . 8 8 1 , − 0 . 0 2 4 , 0 . 3 9 , 0 . 8 7 5 & P2_13 1.0000000000000000
,→ T^ 4 # 198 ( a ^ 3 ) & cP12 & F0_1 & NiSSb & U l l m a n i t e & Y. 5.13050000000000 0.00000000000000 0.00000000000000
,→ T a k e u c h i , M i n e r a l o g i c a l J o u r n a l 2 , 90−102 ( 1957 ) 0.00000000000000 5.13050000000000 0.00000000000000
1.0000000000000000 0.00000000000000 0.00000000000000 5.13050000000000
5.88100000000000 0.00000000000000 0.00000000000000 H N
0.00000000000000 5.88100000000000 0.00000000000000 12 4
0.00000000000000 0.00000000000000 5.88100000000000 Direct
Ni S Sb 0.11590000000000 0.36890000000000 0.26710000000000 H ( 12b )
4 4 4 −0 . 1 1 5 9 0 0 0 0 0 0 0 0 0 0 0.86890000000000 0.23290000000000 H ( 12b )
Direct 0 . 1 3 1 1 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 7 1 0 0 0 0 0 0 0 0 0 0 0.61590000000000 H ( 12b )
−0 . 0 2 4 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 4 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 2 4 0 0 0 0 0 0 0 0 0 0 0 Ni ( 4a ) 0 . 2 3 2 9 0 0 0 0 0 0 0 0 0 0 −0 . 1 1 5 9 0 0 0 0 0 0 0 0 0 0 0.86890000000000 H ( 12b )
0.02400000000000 0.47600000000000 0.52400000000000 Ni ( 4a ) 0.26710000000000 0.11590000000000 0.36890000000000 H ( 12b )
0.47600000000000 0.52400000000000 0.02400000000000 Ni ( 4a ) −0 . 2 6 7 1 0 0 0 0 0 0 0 0 0 0 0.61590000000000 0.13110000000000 H ( 12b )
0.52400000000000 0.02400000000000 0.47600000000000 Ni ( 4a ) 0.36890000000000 0.26710000000000 0.11590000000000 H ( 12b )
0.11000000000000 0.61000000000000 0.89000000000000 S ( 4a ) −0 . 3 6 8 9 0 0 0 0 0 0 0 0 0 0 0.76710000000000 0.38410000000000 H ( 12b )
0.39000000000000 0.39000000000000 0.39000000000000 S ( 4a ) 0 . 3 8 4 1 0 0 0 0 0 0 0 0 0 0 −0 . 3 6 8 9 0 0 0 0 0 0 0 0 0 0 0.76710000000000 H ( 12b )
0.61000000000000 0.89000000000000 0.11000000000000 S ( 4a ) 0.61590000000000 0 . 1 3 1 1 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 7 1 0 0 0 0 0 0 0 0 0 0 H ( 12b )
0.89000000000000 0.11000000000000 0.61000000000000 S ( 4a ) 0.76710000000000 0 . 3 8 4 1 0 0 0 0 0 0 0 0 0 0 −0 . 3 6 8 9 0 0 0 0 0 0 0 0 0 0 H ( 12b )
0.12500000000000 0.37500000000000 0.62500000000000 Sb ( 4a ) 0.86890000000000 0 . 2 3 2 9 0 0 0 0 0 0 0 0 0 0 −0 . 1 1 5 9 0 0 0 0 0 0 0 0 0 0 H ( 12b )
0.37500000000000 0.62500000000000 0.12500000000000 Sb ( 4a ) 0.21070000000000 0.21070000000000 0.21070000000000 N ( 4a )
0.62500000000000 0.12500000000000 0.37500000000000 Sb ( 4a ) −0 . 2 1 0 7 0 0 0 0 0 0 0 0 0 0 −0 . 2 8 9 3 0 0 0 0 0 0 0 0 0 0 0.28930000000000 N ( 4a )
0.87500000000000 0.87500000000000 0.87500000000000 Sb ( 4a ) 0 . 2 8 9 3 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 0 7 0 0 0 0 0 0 0 0 0 0 −0 . 2 8 9 3 0 0 0 0 0 0 0 0 0 0 N ( 4a )
−0 . 2 8 9 3 0 0 0 0 0 0 0 0 0 0 0 . 2 8 9 3 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 0 7 0 0 0 0 0 0 0 0 0 0 N ( 4a )
Ammonia (NH3 , D1): A3B_cP16_198_b_a - CIF
α-N (P21 3): A_cP8_198_2a - CIF
# CIF f i l e
# CIF f i l e
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Ammonia ’
_ c h e m i c a l _ f o r m u l a _ s u m ’N H3 ’ _chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’N’
loop_
_publ_author_name loop_
’ R. Boese ’ _publ_author_name
’ N. N i e d e r p r \ " { u }m’ ’Sam J . La P l a c a ’
’ D. Bl \ " { a } s e r ’ ’ Walter C Hamilton ’
’ Andreas Maulitz ’ _journal_name_full
’ M i k h a e l Yu. A n t i p i n ’ ;
’ P a u l R. M a l l i n s o n ’ Acta C r y s t a l l o g r a p h i c a B
_journal_name_full ;

755
_ j o u r n a l _ v o l u m e 28 _aflow_params_values ’ 5.63 ,− 0.042 , 0.067 ’
_ j o u r n a l _ y e a r 1972 _ a f l o w _ S t r u k t u r b e r i c h t ’ B21 ’
_ j o u r n a l _ p a g e _ f i r s t 984 _ a f l o w _ P e a r s o n ’ cP8 ’
_ j o u r n a l _ p a g e _ l a s t 985
_publ_Section_title _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 a c 2ab 3 P2_13 "
; _symmetry_space_group_name_H−M " P 21 3 "
R e f i n e m e n t o f t h e c r y s t a l s t r u c t u r e o f $ \ alpha$−N$_2$ _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 198
;
_cell_length_a 5.63000
_ a f l o w _ p r o t o ’ A_cP8_198_2a ’ _cell_length_b 5.63000
_ a f l o w _ p a r a m s ’ a , x1 , x2 ’ _cell_length_c 5.63000
_aflow_params_values ’ 5.65 , 0.0699 ,− 0.0378 ’ _cell_angle_alpha 90.00000
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _cell_angle_beta 90.00000
_ a f l o w _ P e a r s o n ’ cP8 ’ _cell_angle_gamma 90.00000

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 a c 2ab 3 P2_13 " loop_

_symmetry_space_group_name_H−M " P 21 3 " _space_group_symop_id
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 198 _space_group_symop_operation_xyz
1 x,y,z
_cell_length_a 5.65000 2 x+1 / 2 , − y+1 / 2 , − z
_cell_length_b 5.65000 3 −x , y+1 / 2 , − z+1 / 2
_cell_length_c 5.65000 4 −x+1 / 2 , − y , z+1 / 2
_cell_angle_alpha 90.00000 5 y,z,x
_cell_angle_beta 90.00000 6 y+1 / 2 , − z+1 / 2 , − x
_cell_angle_gamma 90.00000 7 −y , z+1 / 2 , − x+1 / 2
8 −y+1 / 2 , − z , x+1 / 2
loop_ 9 z ,x,y
_space_group_symop_id 10 z+1 / 2 , − x+1 / 2 , − y
_space_group_symop_operation_xyz 11 −z , x+1 / 2 , − y+1 / 2
1 x,y,z 12 −z+1 / 2 , − x , y+1 / 2
2 x+1 / 2 , − y+1 / 2 , − z
3 −x , y+1 / 2 , − z+1 / 2 loop_
4 −x+1 / 2 , − y , z+1 / 2 _atom_site_label
5 y,z,x _atom_site_type_symbol
6 y+1 / 2 , − z+1 / 2 , − x _atom_site_symmetry_multiplicity
7 −y , z+1 / 2 , − x+1 / 2 _atom_site_Wyckoff_label
8 −y+1 / 2 , − z , x+1 / 2 _atom_site_fract_x
9 z ,x,y _atom_site_fract_y
10 z+1 / 2 , − x+1 / 2 , − y _atom_site_fract_z
11 −z , x+1 / 2 , − y+1 / 2 _atom_site_occupancy
12 −z+1 / 2 , − x , y+1 / 2 C1 C 4 a −0.04200 −0.04200 −0.04200 1.00000
O1 O 4 a 0.06700 0.06700 0.06700 1.00000
loop_
_atom_site_label α-CO (B21): AB_cP8_198_a_a - POSCAR
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
AB_cP8_198_a_a & a , x1 , x2 −−p a r a m s=5 . 6 3 , − 0 . 0 4 2 , 0 . 0 6 7 & P2_13 T^ 4 # 198
_atom_site_Wyckoff_label
,→ ( a ^ 2 ) & cP8 & B21 & CO & a l p h a & L . Vegard , Z . P h y s . 61 ,
_atom_site_fract_x
,→ 185−190 ( 1930 )
_atom_site_fract_y
1.0000000000000000
_atom_site_fract_z
5.63000000000000 0.00000000000000 0.00000000000000
_atom_site_occupancy
0.00000000000000 5.63000000000000 0.00000000000000
N1 N 4 a 0.06990 0.06990 0.06990 1.00000
0.00000000000000 0.00000000000000 5.63000000000000
N2 N 4 a −0.03780 −0.03780 −0.03780 1.00000
C O
4 4
α-N (P21 3): A_cP8_198_2a - POSCAR Direct
−0 . 0 4 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 4 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 4 2 0 0 0 0 0 0 0 0 0 0 0 C ( 4a )
A_cP8_198_2a & a , x1 , x2 −−p a r a m s=5 . 6 5 , 0 . 0 6 9 9 , − 0 . 0 3 7 8 & P2_13 T^ 4 # 198 0.04200000000000 0.45800000000000 0.54200000000000 C ( 4a )
,→ ( a ^ 2 ) & cP8 & & N & a l p h a & La P l a c a and H a m i l t o n , Acta C r y s t 0.45800000000000 0.54200000000000 0.04200000000000 C ( 4a )
,→ B28 , 984−985 ( 1972 ) 0.54200000000000 0.04200000000000 0.45800000000000 C ( 4a )
1.0000000000000000 0.06700000000000 0.06700000000000 0.06700000000000 O ( 4a )
5.65000000000000 0.00000000000000 0.00000000000000 −0 . 0 6 7 0 0 0 0 0 0 0 0 0 0 0 0.56700000000000 0.43300000000000 O ( 4a )
0.00000000000000 5.65000000000000 0.00000000000000 0 . 4 3 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 7 0 0 0 0 0 0 0 0 0 0 0 0.56700000000000 O ( 4a )
0.00000000000000 0.00000000000000 5.65000000000000 0.56700000000000 0 . 4 3 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 7 0 0 0 0 0 0 0 0 0 0 0 O ( 4a )
N
8 FeSi (B20): AB_cP8_198_a_a - CIF
Direct
−0 . 0 3 7 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 7 8 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 7 8 0 0 0 0 0 0 0 0 0 0 N ( 4a )
# CIF f i l e
0.03780000000000 0.46220000000000 0.53780000000000 N ( 4a )
0.06990000000000 0.06990000000000 0.06990000000000 N ( 4a )
data_findsym−output
−0 . 0 6 9 9 0 0 0 0 0 0 0 0 0 0 0.56990000000000 0.43010000000000 N ( 4a )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
0 . 4 3 0 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 9 9 0 0 0 0 0 0 0 0 0 0 0.56990000000000 N ( 4a )
0.46220000000000 0.53780000000000 0.03780000000000 N ( 4a )
_chemical_name_mineral ’ ’
0.53780000000000 0.03780000000000 0.46220000000000 N ( 4a )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe Si ’
0.56990000000000 0 . 4 3 0 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 9 9 0 0 0 0 0 0 0 0 0 0 N ( 4a )
loop_
α-CO (B21): AB_cP8_198_a_a - CIF _publ_author_name
’ L . Vo \ v { c } a d l o ’
# CIF f i l e ’ K. S . K n i g h t ’
’ G. D. P r i c e ’
data_findsym−output ’ I . G. Wood ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _journal_name_full
;
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a c a r b o n monoxide ’ P h y s i c s and C h e m i s t r y o f M i n e r a l s
_ c h e m i c a l _ f o r m u l a _ s u m ’C O’ ;
_ j o u r n a l _ v o l u m e 29
loop_ _ j o u r n a l _ y e a r 2002
_publ_author_name _ j o u r n a l _ p a g e _ f i r s t 132
’ L a r s Vegard ’ _ j o u r n a l _ p a g e _ l a s t 139
_journal_name_full _publ_Section_title
; ;
Z e i t s c h r i f t f \ " { u} r Physik T h e r m a l e x p a n s i o n and c r y s t a l s t r u c t u r e o f F e S i b e t w e e n 4 and 1173 K
; ,→ d e t e r m i n e d by t i m e − o f − f l i g h t n e u t r o n powder d i f f r a c t i o n
_ j o u r n a l _ v o l u m e 61 ;
_ j o u r n a l _ y e a r 1930
_ j o u r n a l _ p a g e _ f i r s t 185 _ a f l o w _ p r o t o ’ AB_cP8_198_a_a ’
_ j o u r n a l _ p a g e _ l a s t 190 _ a f l o w _ p a r a m s ’ a , x1 , x2 ’
_publ_Section_title _aflow_params_values ’ 4.48688 , 0.13652 , 0.8424 ’
; _ a f l o w _ S t r u k t u r b e r i c h t ’ B20 ’
S t r u k t u r und L e u c h t f \ " { a } h i g k e i t von f e s t e m Kohlenoxyd _ a f l o w _ P e a r s o n ’ cP8 ’
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 2 a c 2ab 3 P2_13 "
# Found i n AMS D a t a b a s e _symmetry_space_group_name_H−M " P 21 3 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 198
_ a f l o w _ p r o t o ’ AB_cP8_198_a_a ’
_ a f l o w _ p a r a m s ’ a , x1 , x2 ’ _cell_length_a 4.48688

756
_cell_length_b 4.48688 loop_
_cell_length_c 4.48688 _space_group_symop_id
_cell_angle_alpha 90.00000 _space_group_symop_operation_xyz
_cell_angle_beta 90.00000 1 x,y,z
_cell_angle_gamma 90.00000 2 x , − y , − z+1 / 2
3 −x+1 / 2 , y , − z
loop_ 4 −x , − y+1 / 2 , z
_space_group_symop_id 5 y,z,x
_space_group_symop_operation_xyz 6 y , − z , − x+1 / 2
1 x,y,z 7 −y+1 / 2 , z , − x
2 x+1 / 2 , − y+1 / 2 , − z 8 −y , − z+1 / 2 , x
3 −x , y+1 / 2 , − z+1 / 2 9 z ,x,y
4 −x+1 / 2 , − y , z+1 / 2 10 z , − x , − y+1 / 2
5 y,z,x 11 −z+1 / 2 , x , − y
6 y+1 / 2 , − z+1 / 2 , − x 12 −z , − x+1 / 2 , y
7 −y , z+1 / 2 , − x+1 / 2 13 x+1 / 2 , y+1 / 2 , z+1 / 2
8 −y+1 / 2 , − z , x+1 / 2 14 x+1 / 2 , − y+1 / 2 , − z
9 z ,x,y 15 −x , y+1 / 2 , − z+1 / 2
10 z+1 / 2 , − x+1 / 2 , − y 16 −x+1 / 2 , − y , z+1 / 2
11 −z , x+1 / 2 , − y+1 / 2 17 y+1 / 2 , z+1 / 2 , x+1 / 2
12 −z+1 / 2 , − x , y+1 / 2 18 y+1 / 2 , − z+1 / 2 , − x
19 −y , z+1 / 2 , − x+1 / 2
loop_ 20 −y+1 / 2 , − z , x+1 / 2
_atom_site_label 21 z+1 / 2 , x+1 / 2 , y+1 / 2
_atom_site_type_symbol 22 z+1 / 2 , − x+1 / 2 , − y
_atom_site_symmetry_multiplicity 23 −z , x+1 / 2 , − y+1 / 2
_atom_site_Wyckoff_label 24 −z+1 / 2 , − x , y+1 / 2
_atom_site_fract_x
_atom_site_fract_y loop_
_atom_site_fract_z _atom_site_label
_atom_site_occupancy _atom_site_type_symbol
Fe1 Fe 4 a 0.13652 0.13652 0.13652 1.00000 _atom_site_symmetry_multiplicity
Si1 Si 4 a 0.84240 0.84240 0.84240 1.00000 _atom_site_Wyckoff_label
_atom_site_fract_x
FeSi (B20): AB_cP8_198_a_a - POSCAR _atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
AB_cP8_198_a_a & a , x1 , x2 −−p a r a m s=4 . 4 8 6 8 8 , 0 . 1 3 6 5 2 , 0 . 8 4 2 4 & P2_13 T^ 4
Co1 Co 8 a 0.29400 0.29400 0.29400 1.00000
,→ # 198 ( a ^ 2 ) & cP8 & B20 & F e S i & & L . Vo \ v { c } a d l o , K. S . K n i g h t
U1 U 8 a 0.03470 0.03470 0.03470 1.00000
,→ , G. D. P r i c e and I . G. Wood , P h y s . Chem. M i n e r a l s 29 , 132−139
,→ ( 2002 )
1.0000000000000000 CoU (Ba ): AB_cI16_199_a_a - POSCAR
4.48687533818500 0.00000000000000 0.00000000000000
0.00000000000000 4.48687533818500 0.00000000000000 AB_cI16_199_a_a & a , x1 , x2 −−p a r a m s=6 . 3 5 5 7 , 0 . 2 9 4 , 0 . 0 3 4 7 & I 2 _ 1 3 T^ 5 #
0.00000000000000 0.00000000000000 4.48687533818500 ,→ 199 ( a ^ 2 ) & c I 1 6 & B_a & CoU & & N. C. B a e n z i g e r , R. E . Rundele
Fe Si ,→ , A. I . Snow and A. S . Wilson , A c t a C r y s t . 3 , 34−40 ( 1950 )
4 4 1.0000000000000000
Direct −3 . 1 7 7 8 5 0 0 0 0 0 0 0 0 0 3.17785000000000 3.17785000000000
0.13652000000000 0.13652000000000 0.13652000000000 Fe ( 4a ) 3 . 1 7 7 8 5 0 0 0 0 0 0 0 0 0 −3 . 1 7 7 8 5 0 0 0 0 0 0 0 0 0 3.17785000000000
0.36348000000000 0.86348000000000 0.63652000000000 Fe ( 4a ) 3.17785000000000 3 . 1 7 7 8 5 0 0 0 0 0 0 0 0 0 −3 . 1 7 7 8 5 0 0 0 0 0 0 0 0 0
0.63652000000000 0.36348000000000 0.86348000000000 Fe ( 4a ) Co U
0.86348000000000 0.63652000000000 0.36348000000000 Fe ( 4a ) 4 4
0.15760000000000 0.34240000000000 0.65760000000000 Si ( 4a ) Direct
0.34240000000000 0.65760000000000 0.15760000000000 Si ( 4a ) 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 8 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Co ( 8a )
0.65760000000000 0.15760000000000 0.34240000000000 Si ( 4a ) −0 . 0 8 8 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.00000000000000 Co ( 8a )
0.84240000000000 0.84240000000000 0.84240000000000 Si ( 4a ) 0.50000000000000 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 8 8 0 0 0 0 0 0 0 0 0 0 0 Co ( 8a )
0.58800000000000 0.58800000000000 0.58800000000000 Co ( 8a )
CoU (Ba ): AB_cI16_199_a_a - CIF 0.00000000000000 0.43060000000000 0.50000000000000 U ( 8a )
0.06940000000000 0.06940000000000 0.06940000000000 U ( 8a )
0.43060000000000 0.50000000000000 0.00000000000000 U ( 8a )
# CIF f i l e
0.50000000000000 0.00000000000000 0.43060000000000 U ( 8a )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Bergman [Mg32 (Al,Zn)49 ]: AB32C48_cI162_204_a_2efg_2gh - CIF

_chemical_name_mineral ’ ’ # CIF f i l e
_ c h e m i c a l _ f o r m u l a _ s u m ’Co U’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ N. C. B a e n z i g e r ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ Bergman S t r u c t u r e : Mg32 ( Al , Zn ) 49 Bergman ’
’ R. E . Rundle ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Al Mg32 Zn48 ’
’ A. I . Snow ’
’ A. S . Wilson ’ loop_
_journal_name_full _publ_author_name
; ’ Gunnar Bergman ’
Acta C r y s t a l l o g r a p h i c a ’ J o h n L . T . Waugh ’
; ’ Linus Pauling ’
_journal_volume 3 _journal_name_full
_ j o u r n a l _ y e a r 1950 ;
_ j o u r n a l _ p a g e _ f i r s t 34 Acta C r y s t a l l o g r a p h i c a
_ j o u r n a l _ p a g e _ l a s t 40 ;
_publ_Section_title _ j o u r n a l _ v o l u m e 10
; _ j o u r n a l _ y e a r 1957
Compounds o f u r a n i u m w i t h t h e t r a n s i t i o n m e t a l s o f t h e f i r s t l o n g _ j o u r n a l _ p a g e _ f i r s t 254
,→ p e r i o d _ j o u r n a l _ p a g e _ l a s t 259
; _publ_Section_title
;
# Found i n r o u g h 5 8 : UTh The c r y s t a l s t r u c t u r e o f t h e m e t a l l i c p h a s e Mg$_{ 32 } $ ( Al , Zn ) $_ { 49 } $
;
_ a f l o w _ p r o t o ’ AB_cI16_199_a_a ’
_ a f l o w _ p a r a m s ’ a , x1 , x2 ’ _ a f l o w _ p r o t o ’ AB32C48_cI162_204_a_2efg_2gh ’
_aflow_params_values ’ 6.3557 , 0.294 , 0.0347 ’ _ a f l o w _ p a r a m s ’ a , x2 , x3 , x4 , y5 , z5 , y6 , z6 , y7 , z7 , x8 , y8 , z8 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ B_a ’ _aflow_params_values ’ 14.16 , 0.8203 , 0.5998 , 0.1836 , 0.2942 , 0.8806 , 0.0908 ,
_aflow_Pearson ’ cI16 ’ ,→ 0 . 8 4 9 9 , 0 . 1 7 4 8 , 0 . 6 9 9 3 , 0 . 6 8 6 , 0 . 0 9 6 9 , 0 . 3 3 2 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I 2b 2c 3 " _aflow_Pearson ’ cI162 ’
_symmetry_space_group_name_H−M " I 21 3 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 199 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2 2 3 "
_symmetry_space_group_name_H−M " I m −3 "
_cell_length_a 6.35570 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 204
_cell_length_b 6.35570
_cell_length_c 6.35570 _cell_length_a 14.16000
_cell_angle_alpha 90.00000 _cell_length_b 14.16000
_cell_angle_beta 90.00000 _cell_length_c 14.16000
_cell_angle_gamma 90.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000

757
_cell_angle_gamma 90.00000 0.63280000000000 0.00000000000000 0.00000000000000 Mg ( 16f )
0.63280000000000 0.63280000000000 0.63280000000000 Mg ( 16f )
loop_ 0.11940000000000 0.29420000000000 0.41360000000000 Mg ( 24g )
_space_group_symop_id 0.11940000000000 0.70580000000000 0.82520000000000 Mg ( 24g )
_space_group_symop_operation_xyz 0.17480000000000 0.88060000000000 0.29420000000000 Mg ( 24g )
1 x,y,z 0.29420000000000 0.17480000000000 0.88060000000000 Mg ( 24g )
2 x ,− y ,− z 0.29420000000000 0.41360000000000 0.11940000000000 Mg ( 24g )
3 −x , y , − z 0.41360000000000 0.11940000000000 0.29420000000000 Mg ( 24g )
4 −x , − y , z 0.58640000000000 0.88060000000000 0.70580000000000 Mg ( 24g )
5 y,z,x 0.70580000000000 0.58640000000000 0.88060000000000 Mg ( 24g )
6 y ,− z ,− x 0.70580000000000 0.82520000000000 0.11940000000000 Mg ( 24g )
7 −y , z , − x 0.82520000000000 0.11940000000000 0.70580000000000 Mg ( 24g )
8 −y , − z , x 0.88060000000000 0.29420000000000 0.17480000000000 Mg ( 24g )
9 z ,x,y 0.88060000000000 0.70580000000000 0.58640000000000 Mg ( 24g )
10 z , − x , − y 0.05930000000000 0.15010000000000 −0 . 0 9 0 8 0 0 0 0 0 0 0 0 0 0 Zn ( 24g )
11 −z , x , − y −0 . 0 5 9 3 0 0 0 0 0 0 0 0 0 0 0.84990000000000 0.09080000000000 Zn ( 24g )
12 −z , − x , y −0 . 0 9 0 8 0 0 0 0 0 0 0 0 0 0 0.05930000000000 0.15010000000000 Zn ( 24g )
13 −x , − y , − z 0.09080000000000 −0 . 0 5 9 3 0 0 0 0 0 0 0 0 0 0 0.84990000000000 Zn ( 24g )
14 −x , y , z 0.09080000000000 0.24090000000000 0.15010000000000 Zn ( 24g )
15 x , − y , z −0 . 0 9 0 8 0 0 0 0 0 0 0 0 0 0 0.75910000000000 0.84990000000000 Zn ( 24g )
16 x , y , − z 0.15010000000000 −0 . 0 9 0 8 0 0 0 0 0 0 0 0 0 0 0.05930000000000 Zn ( 24g )
17 −y , − z , − x 0.15010000000000 0.09080000000000 0.24090000000000 Zn ( 24g )
18 −y , z , x 0.24090000000000 0.15010000000000 0.09080000000000 Zn ( 24g )
19 y , − z , x 0.75910000000000 0.84990000000000 −0 . 0 9 0 8 0 0 0 0 0 0 0 0 0 0 Zn ( 24g )
20 y , z , − x 0.84990000000000 0.09080000000000 −0 . 0 5 9 3 0 0 0 0 0 0 0 0 0 0 Zn ( 24g )
21 −z , − x , − y 0.84990000000000 −0 . 0 9 0 8 0 0 0 0 0 0 0 0 0 0 0.75910000000000 Zn ( 24g )
22 −z , x , y 0.12590000000000 0.30070000000000 0.82520000000000 Zn ( 24g )
23 z , − x , y 0.17480000000000 0.47550000000000 0.30070000000000 Zn ( 24g )
24 z , x , − y 0.17480000000000 0.87410000000000 0.69930000000000 Zn ( 24g )
25 x+1 / 2 , y+1 / 2 , z+1 / 2 0.30070000000000 0.17480000000000 0.47550000000000 Zn ( 24g )
26 x+1 / 2 , − y+1 / 2 , − z+1 / 2 0.30070000000000 0.82520000000000 0.12590000000000 Zn ( 24g )
27 −x+1 / 2 , y+1 / 2 , − z+1 / 2 0.47550000000000 0.30070000000000 0.17480000000000 Zn ( 24g )
28 −x+1 / 2 , − y+1 / 2 , z+1 / 2 0.52450000000000 0.69930000000000 0.82520000000000 Zn ( 24g )
29 y+1 / 2 , z+1 / 2 , x+1 / 2 0.69930000000000 0.17480000000000 0.87410000000000 Zn ( 24g )
30 y+1 / 2 , − z+1 / 2 , − x+1 / 2 0.69930000000000 0.82520000000000 0.52450000000000 Zn ( 24g )
31 −y+1 / 2 , z+1 / 2 , − x+1 / 2 0.82520000000000 0.12590000000000 0.30070000000000 Zn ( 24g )
32 −y+1 / 2 , − z+1 / 2 , x+1 / 2 0.82520000000000 0.52450000000000 0.69930000000000 Zn ( 24g )
33 z+1 / 2 , x+1 / 2 , y+1 / 2 0.87410000000000 0.69930000000000 0.17480000000000 Zn ( 24g )
34 z+1 / 2 , − x+1 / 2 , − y+1 / 2 −0 . 0 1 8 0 0 0 0 0 0 0 0 0 0 0 0.21710000000000 0.57110000000000 Zn ( 48h )
35 −z+1 / 2 , x+1 / 2 , − y+1 / 2 −0 . 0 1 8 0 0 0 0 0 0 0 0 0 0 0 0.41090000000000 0.76490000000000 Zn ( 48h )
36 −z+1 / 2 , − x+1 / 2 , y+1 / 2 0.01800000000000 0.58910000000000 0.23510000000000 Zn ( 48h )
37 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 0.01800000000000 0.78290000000000 0.42890000000000 Zn ( 48h )
38 −x+1 / 2 , y+1 / 2 , z+1 / 2 0.21710000000000 0.23510000000000 0.64600000000000 Zn ( 48h )
39 x+1 / 2 , − y+1 / 2 , z+1 / 2 0.21710000000000 0.57110000000000 −0 . 0 1 8 0 0 0 0 0 0 0 0 0 0 0 Zn ( 48h )
40 x+1 / 2 , y+1 / 2 , − z+1 / 2 0.23510000000000 0.01800000000000 0.58910000000000 Zn ( 48h )
41 −y+1 / 2 , − z+1 / 2 , − x+1 / 2 0.23510000000000 0.64600000000000 0.21710000000000 Zn ( 48h )
42 −y+1 / 2 , z+1 / 2 , x+1 / 2 0.35400000000000 0.58910000000000 0.57110000000000 Zn ( 48h )
43 y+1 / 2 , − z+1 / 2 , x+1 / 2 0.35400000000000 0.78290000000000 0.76490000000000 Zn ( 48h )
44 y+1 / 2 , z+1 / 2 , − x+1 / 2 0.41090000000000 0.42890000000000 0.64600000000000 Zn ( 48h )
45 −z+1 / 2 , − x+1 / 2 , − y+1 / 2 0.41090000000000 0.76490000000000 −0 . 0 1 8 0 0 0 0 0 0 0 0 0 0 0 Zn ( 48h )
46 −z+1 / 2 , x+1 / 2 , y+1 / 2 0.42890000000000 0.01800000000000 0.78290000000000 Zn ( 48h )
47 z+1 / 2 , − x+1 / 2 , y+1 / 2 0.42890000000000 0.64600000000000 0.41090000000000 Zn ( 48h )
48 z+1 / 2 , x+1 / 2 , − y+1 / 2 0.57110000000000 −0 . 0 1 8 0 0 0 0 0 0 0 0 0 0 0 0.21710000000000 Zn ( 48h )
0.57110000000000 0.35400000000000 0.58910000000000 Zn ( 48h )
loop_ 0.58910000000000 0.23510000000000 0.01800000000000 Zn ( 48h )
_atom_site_label 0.58910000000000 0.57110000000000 0.35400000000000 Zn ( 48h )
_atom_site_type_symbol 0.64600000000000 0.21710000000000 0.23510000000000 Zn ( 48h )
_atom_site_symmetry_multiplicity 0.64600000000000 0.41090000000000 0.42890000000000 Zn ( 48h )
_atom_site_Wyckoff_label 0.76490000000000 −0 . 0 1 8 0 0 0 0 0 0 0 0 0 0 0 0.41090000000000 Zn ( 48h )
_atom_site_fract_x 0.76490000000000 0.35400000000000 0.78290000000000 Zn ( 48h )
_atom_site_fract_y 0.78290000000000 0.42890000000000 0.01800000000000 Zn ( 48h )
_atom_site_fract_z 0.78290000000000 0.76490000000000 0.35400000000000 Zn ( 48h )
_atom_site_occupancy
Al1 Al 2 a 0.00000 0.00000 0.00000 1.00000 Skutterudite (CoAs3 , D02 ): A3B_cI32_204_g_c - CIF
Mg1 Mg 12 e 0 . 8 2 0 3 0 0 . 0 0 0 0 0 0 . 5 0 0 0 0 1.00000
Mg2 Mg 12 e 0 . 5 9 9 8 0 0 . 0 0 0 0 0 0 . 5 0 0 0 0 1.00000
# CIF f i l e
Mg3 Mg 16 f 0 . 1 8 3 6 0 0 . 1 8 3 6 0 0 . 1 8 3 6 0 1.00000
Mg4 Mg 24 g 0 . 0 0 0 0 0 0 . 2 9 4 2 0 0 . 8 8 0 6 0 1.00000
data_findsym−output
Zn1 Zn 24 g 0 . 0 0 0 0 0 0 . 0 9 0 8 0 0 . 8 4 9 9 0 1.00000
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Zn2 Zn 24 g 0 . 0 0 0 0 0 0 . 1 7 4 8 0 0 . 6 9 9 3 0 1.00000
Zn3 Zn 48 h 0 . 6 8 6 0 0 0 . 0 9 6 9 0 0 . 3 3 2 0 0 1.00000
_chemical_name_mineral ’ S k u t t e r u d i t e ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Co As3 ’
Bergman [Mg32 (Al,Zn)49 ]: AB32C48_cI162_204_a_2efg_2gh - POSCAR
loop_
AB32C48_cI162_204_a_2efg_2gh & a , x2 , x3 , x4 , y5 , z5 , y6 , z6 , y7 , z7 , x8 , y8 , z8 −− _publ_author_name
,→ p a r a m s=1 4 . 1 6 , 0 . 8 2 0 3 , 0 . 5 9 9 8 , 0 . 1 8 3 6 , 0 . 2 9 4 2 , 0 . 8 8 0 6 , 0 . 0 9 0 8 , 0 . 8 4 9 9 , ’ N e i l Mandel ’
,→ 0 . 1 7 4 8 , 0 . 6 9 9 3 , 0 . 6 8 6 , 0 . 0 9 6 9 , 0 . 3 3 2 & Im (− 3 ) T_h ^ 5 # 204 ( a e ^ 2 f g ’ J e r r y Donohue ’
,→ ^ 3h ) & c I 1 6 2 & & Mg32 ( Al , Zn ) 49 & Bergman & G. Bergman , J . L . _journal_name_full
,→ T . Waugh and L . P a u l i n g , A c t a C r y s t . 10 , 254−259 ( 1957 ) ;
1.0000000000000000 Acta C r y s t a l l o g r a p h i c a B
−7 . 0 8 0 0 0 0 0 0 0 0 0 0 0 0 7.08000000000000 7.08000000000000 ;
7 . 0 8 0 0 0 0 0 0 0 0 0 0 0 0 −7 . 0 8 0 0 0 0 0 0 0 0 0 0 0 0 7.08000000000000 _ j o u r n a l _ v o l u m e 27
7.08000000000000 7 . 0 8 0 0 0 0 0 0 0 0 0 0 0 0 −7 . 0 8 0 0 0 0 0 0 0 0 0 0 0 0 _ j o u r n a l _ y e a r 1971
Al Mg Zn _ j o u r n a l _ p a g e _ f i r s t 2288
1 32 48 _ j o u r n a l _ p a g e _ l a s t 2289
Direct _publ_Section_title
0.00000000000000 0.00000000000000 0.00000000000000 Al ( 2a ) ;
0.17970000000000 0.50000000000000 0.67970000000000 Mg ( 12e ) The r e f i n e m e n t o f t h e c r y s t a l s t r u c t u r e o f s k u t t e r u d i t e , CoAs$_3$
0.32030000000000 0.82030000000000 0.50000000000000 Mg ( 12e ) ;
0.50000000000000 0.32030000000000 0.82030000000000 Mg ( 12e )
0.50000000000000 0.67970000000000 0.17970000000000 Mg ( 12e ) _ a f l o w _ p r o t o ’ A3B_cI32_204_g_c ’
0.67970000000000 0.17970000000000 0.50000000000000 Mg ( 12e ) _ a f l o w _ p a r a m s ’ a , y2 , z2 ’
0.82030000000000 0.50000000000000 0.32030000000000 Mg ( 12e ) _aflow_params_values ’ 7.58 , 0.3431 , 0.8497 ’
−0 . 0 9 9 8 0 0 0 0 0 0 0 0 0 0 0.40020000000000 0.50000000000000 Mg ( 12e ) _ a f l o w _ S t r u k t u r b e r i c h t ’ D0_2 ’
0.09980000000000 0.59980000000000 0.50000000000000 Mg ( 12e ) _aflow_Pearson ’ cI32 ’
0.40020000000000 0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 9 8 0 0 0 0 0 0 0 0 0 0 Mg ( 12e )
0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 9 8 0 0 0 0 0 0 0 0 0 0 0.40020000000000 Mg ( 12e ) _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2 2 3 "
0.50000000000000 0.09980000000000 0.59980000000000 Mg ( 12e ) _symmetry_space_group_name_H−M " I m −3 "
0.59980000000000 0.50000000000000 0.09980000000000 Mg ( 12e ) _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 204
0.00000000000000 0.00000000000000 0.36720000000000 Mg ( 16f )
0.00000000000000 0.00000000000000 0.63280000000000 Mg ( 16f ) _cell_length_a 7.58000
0.00000000000000 0.36720000000000 0.00000000000000 Mg ( 16f ) _cell_length_b 7.58000
0.00000000000000 0.63280000000000 0.00000000000000 Mg ( 16f ) _cell_length_c 7.58000
0.36720000000000 0.00000000000000 0.00000000000000 Mg ( 16f ) _cell_angle_alpha 90.00000
0.36720000000000 0.36720000000000 0.36720000000000 Mg ( 16f ) _cell_angle_beta 90.00000

758
_cell_angle_gamma 90.00000 loop_
_publ_author_name
loop_ ’ J . Adam ’
_space_group_symop_id ’ J . B. Rich ’
_space_group_symop_operation_xyz _journal_name_full
1 x,y,z ;
2 x ,− y ,− z Acta C r y s t a l l o g r a p h i c a
3 −x , y , − z ;
4 −x , − y , z _journal_volume 7
5 y,z,x _ j o u r n a l _ y e a r 1954
6 y ,− z ,− x _ j o u r n a l _ p a g e _ f i r s t 813
7 −y , z , − x _ j o u r n a l _ p a g e _ l a s t 816
8 −y , − z , x _publ_Section_title
9 z ,x,y ;
10 z , − x , − y The c r y s t a l s t r u c t u r e o f WAl$_{ 12 }$ , MoAl$_{ 12 } $ and (Mn, Cr ) Al$_ { 12 } $
11 −z , x , − y ;
12 −z , − x , y
13 −x , − y , − z _ a f l o w _ p r o t o ’ A12B_cI26_204_g_a ’
14 −x , y , z _ a f l o w _ p a r a m s ’ a , y2 , z2 ’
15 x , − y , z _aflow_params_values ’ 7.58 , 0.184 , 0.691 ’
16 x , y , − z _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
17 −y , − z , − x _aflow_Pearson ’ cI26 ’
18 −y , z , x
19 y , − z , x _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2 2 3 "
20 y , z , − x _symmetry_space_group_name_H−M " I m −3 "
21 −z , − x , − y _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 204
22 −z , x , y
23 z , − x , y _cell_length_a 7.58000
24 z , x , − y _cell_length_b 7.58000
25 x+1 / 2 , y+1 / 2 , z+1 / 2 _cell_length_c 7.58000
26 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _cell_angle_alpha 90.00000
27 −x+1 / 2 , y+1 / 2 , − z+1 / 2 _cell_angle_beta 90.00000
28 −x+1 / 2 , − y+1 / 2 , z+1 / 2 _cell_angle_gamma 90.00000
29 y+1 / 2 , z+1 / 2 , x+1 / 2
30 y+1 / 2 , − z+1 / 2 , − x+1 / 2 loop_
31 −y+1 / 2 , z+1 / 2 , − x+1 / 2 _space_group_symop_id
32 −y+1 / 2 , − z+1 / 2 , x+1 / 2 _space_group_symop_operation_xyz
33 z+1 / 2 , x+1 / 2 , y+1 / 2 1 x,y,z
34 z+1 / 2 , − x+1 / 2 , − y+1 / 2 2 x ,− y ,− z
35 −z+1 / 2 , x+1 / 2 , − y+1 / 2 3 −x , y , − z
36 −z+1 / 2 , − x+1 / 2 , y+1 / 2 4 −x , − y , z
37 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 5 y,z,x
38 −x+1 / 2 , y+1 / 2 , z+1 / 2 6 y ,− z ,− x
39 x+1 / 2 , − y+1 / 2 , z+1 / 2 7 −y , z , − x
40 x+1 / 2 , y+1 / 2 , − z+1 / 2 8 −y , − z , x
41 −y+1 / 2 , − z+1 / 2 , − x+1 / 2 9 z ,x,y
42 −y+1 / 2 , z+1 / 2 , x+1 / 2 10 z , − x , − y
43 y+1 / 2 , − z+1 / 2 , x+1 / 2 11 −z , x , − y
44 y+1 / 2 , z+1 / 2 , − x+1 / 2 12 −z , − x , y
45 −z+1 / 2 , − x+1 / 2 , − y+1 / 2 13 −x , − y , − z
46 −z+1 / 2 , x+1 / 2 , y+1 / 2 14 −x , y , z
47 z+1 / 2 , − x+1 / 2 , y+1 / 2 15 x , − y , z
48 z+1 / 2 , x+1 / 2 , − y+1 / 2 16 x , y , − z
17 −y , − z , − x
loop_ 18 −y , z , x
_atom_site_label 19 y , − z , x
_atom_site_type_symbol 20 y , z , − x
_atom_site_symmetry_multiplicity 21 −z , − x , − y
_atom_site_Wyckoff_label 22 −z , x , y
_atom_site_fract_x 23 z , − x , y
_atom_site_fract_y 24 z , x , − y
_atom_site_fract_z 25 x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_occupancy 26 x+1 / 2 , − y+1 / 2 , − z+1 / 2
Co1 Co 8 c 0.25000 0.25000 0.25000 1.00000 27 −x+1 / 2 , y+1 / 2 , − z+1 / 2
As1 As 24 g 0 . 0 0 0 0 0 0 . 3 4 3 1 0 0 . 8 4 9 7 0 1 . 0 0 0 0 0 28 −x+1 / 2 , − y+1 / 2 , z+1 / 2
29 y+1 / 2 , z+1 / 2 , x+1 / 2
Skutterudite (CoAs3 , D02 ): A3B_cI32_204_g_c - POSCAR 30 y+1 / 2 , − z+1 / 2 , − x+1 / 2
31 −y+1 / 2 , z+1 / 2 , − x+1 / 2
32 −y+1 / 2 , − z+1 / 2 , x+1 / 2
A3B_cI32_204_g_c & a , y2 , z2 −−p a r a m s=7 . 5 8 , 0 . 3 4 3 1 , 0 . 8 4 9 7 & Im (− 3 ) T_h ^ 5
33 z+1 / 2 , x+1 / 2 , y+1 / 2
,→ # 204 ( cg ) & c I 3 2 & D0_2 & CoAs3 & S k u t t e r u d i t e & N e i l Mandel
34 z+1 / 2 , − x+1 / 2 , − y+1 / 2
,→ and J e r r y Donohue , A c t a C r y s t . B 27 , 2288−2289 ( 1971 )
35 −z+1 / 2 , x+1 / 2 , − y+1 / 2
1.0000000000000000
36 −z+1 / 2 , − x+1 / 2 , y+1 / 2
−3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0 3.79000000000000 3.79000000000000
37 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0 −3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0 3.79000000000000
38 −x+1 / 2 , y+1 / 2 , z+1 / 2
3.79000000000000 3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0 −3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0
39 x+1 / 2 , − y+1 / 2 , z+1 / 2
As Co
40 x+1 / 2 , y+1 / 2 , − z+1 / 2
12 4
41 −y+1 / 2 , − z+1 / 2 , − x+1 / 2
Direct
42 −y+1 / 2 , z+1 / 2 , x+1 / 2
0.15030000000000 0.34310000000000 0.49340000000000 As ( 24g )
43 y+1 / 2 , − z+1 / 2 , x+1 / 2
0.15030000000000 0.65690000000000 0.80720000000000 As ( 24g )
44 y+1 / 2 , z+1 / 2 , − x+1 / 2
0.19280000000000 0.84970000000000 0.34310000000000 As ( 24g )
45 −z+1 / 2 , − x+1 / 2 , − y+1 / 2
0.34310000000000 0.19280000000000 0.84970000000000 As ( 24g )
46 −z+1 / 2 , x+1 / 2 , y+1 / 2
0.34310000000000 0.49340000000000 0.15030000000000 As ( 24g )
47 z+1 / 2 , − x+1 / 2 , y+1 / 2
0.49340000000000 0.15030000000000 0.34310000000000 As ( 24g )
48 z+1 / 2 , x+1 / 2 , − y+1 / 2
0.50660000000000 0.84970000000000 0.65690000000000 As ( 24g )
0.65690000000000 0.50660000000000 0.84970000000000 As ( 24g )
loop_
0.65690000000000 0.80720000000000 0.15030000000000 As ( 24g )
_atom_site_label
0.80720000000000 0.15030000000000 0.65690000000000 As ( 24g )
_atom_site_type_symbol
0.84970000000000 0.34310000000000 0.19280000000000 As ( 24g )
_atom_site_symmetry_multiplicity
0.84970000000000 0.65690000000000 0.50660000000000 As ( 24g )
_atom_site_Wyckoff_label
0.00000000000000 0.00000000000000 0.50000000000000 Co ( 8c )
_atom_site_fract_x
0.00000000000000 0.50000000000000 0.00000000000000 Co ( 8c )
_atom_site_fract_y
0.50000000000000 0.00000000000000 0.00000000000000 Co ( 8c )
_atom_site_fract_z
0.50000000000000 0.50000000000000 0.50000000000000 Co ( 8c )
_atom_site_occupancy
W1 W 2 a 0.00000 0.00000 0.00000 1.00000
Al12 W: A12B_cI26_204_g_a - CIF Al1 Al 24 g 0 . 0 0 0 0 0 0 . 1 8 4 0 0 0 . 6 9 1 0 0 1 . 0 0 0 0 0

# CIF f i l e
Al12 W: A12B_cI26_204_g_a - POSCAR
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM A12B_cI26_204_g_a & a , y2 , z2 −−p a r a m s=7 . 5 8 , 0 . 1 8 4 , 0 . 6 9 1 & Im (− 3 ) T_h ^ 5
,→ # 204 ( ag ) & c I 2 6 & & Al12W & & J . Adam and J . B. Rich , A c t a
_chemical_name_mineral ’ ’ ,→ C r y s t . 7 , 813−816 ( 1954 )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al12 W’ 1.0000000000000000
−3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0 3.79000000000000 3.79000000000000

759
 3.79000000000000 −3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0 3.79000000000000 _atom_site_symmetry_multiplicity
3.79000000000000 3.79000000000000 −3 . 7 9 0 0 0 0 0 0 0 0 0 0 0 0 _atom_site_Wyckoff_label
Al W _atom_site_fract_x
12 1 _atom_site_fract_y
Direct _atom_site_fract_z
0.12500000000000 0.30900000000000 0.81600000000000 Al ( 24g ) _atom_site_occupancy
0.18400000000000 0.49300000000000 0.30900000000000 Al ( 24g ) N1 N 8 c 0.05569 0.05569 0.05569 1.00000
0.18400000000000 0.87500000000000 0.69100000000000 Al ( 24g )
0.30900000000000 0.18400000000000 0.49300000000000 Al ( 24g ) α-N (Pa3̄): A_cP8_205_c - POSCAR
0.30900000000000 0.81600000000000 0.12500000000000 Al ( 24g )
0.49300000000000 0.30900000000000 0.18400000000000 Al ( 24g )
A_cP8_205_c & a , x1 −−p a r a m s=5 . 6 5 , 0 . 0 5 5 6 9 & Pa (− 3 ) T_h ^ 6 # 205 ( c ) &
0.50700000000000 0.69100000000000 0.81600000000000 Al ( 24g )
,→ cP8 & & N & a l p h a & T . H. J o r d a n e t a l . , J . Chem P h y s . 41 ,
0.69100000000000 0.18400000000000 0.87500000000000 Al ( 24g )
,→ 756−759 ( 1964 )
0.69100000000000 0.81600000000000 0.50700000000000 Al ( 24g )
1.0000000000000000
0.81600000000000 0.12500000000000 0.30900000000000 Al ( 24g )
5.65000000000000 0.00000000000000 0.00000000000000
0.81600000000000 0.50700000000000 0.69100000000000 Al ( 24g )
0.00000000000000 5.65000000000000 0.00000000000000
0.87500000000000 0.69100000000000 0.18400000000000 Al ( 24g )
0.00000000000000 0.00000000000000 5.65000000000000
0.00000000000000 0.00000000000000 0.00000000000000 W ( 2a )
N
8
α-N (Pa3̄): A_cP8_205_c - CIF Direct
0.05569130915200 0.05569130915200 0.05569130915200 N ( 8c )
# CIF f i l e −0 . 0 5 5 6 9 1 3 0 9 1 5 2 0 0 −0 . 0 5 5 6 9 1 3 0 9 1 5 2 0 0 −0 . 0 5 5 6 9 1 3 0 9 1 5 2 0 0 N ( 8c )
# T h i s f i l e was g e n e r a t e d by FINDSYM 0.05569130915200 0.44430869084800 0.55569130915200 N ( 8c )
# H a r o l d T . S t o k e s , B r a n t o n J . Campbell , D o r i a n M. H a t c h −0 . 0 5 5 6 9 1 3 0 9 1 5 2 0 0 0.55569130915200 0.44430869084800 N ( 8c )
# Brigham Young U n i v e r s i t y , Provo , Utah , USA 0 . 4 4 4 3 0 8 6 9 0 8 4 8 0 0 −0 . 0 5 5 6 9 1 3 0 9 1 5 2 0 0 0.55569130915200 N ( 8c )
0.44430869084800 0.55569130915200 0.05569130915200 N ( 8c )
data_findsym−output 0.55569130915200 0.05569130915200 0.44430869084800 N ( 8c )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 0.55569130915200 0 . 4 4 4 3 0 8 6 9 0 8 4 8 0 0 −0 . 0 5 5 6 9 1 3 0 9 1 5 2 0 0 N ( 8c )

data_findsym−output SC16 (CuCl): AB_cP16_205_c_c - CIF

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# CIF f i l e
_ c h e m i c a l _ n a m e _ m i n e r a l ’ C u b i c a l p h a N2 ’
_ c h e m i c a l _ f o r m u l a _ s u m ’N’ data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
loop_
_publ_author_name _ c h e m i c a l _ n a m e _ m i n e r a l ’ SC16 CuCl , s t a b l e a t 5GPa ’
’ Truman H. J o r d a n ’ _ c h e m i c a l _ f o r m u l a _ s u m ’Cu Cl ’
’ H. Warren Smith ’
’ William E. S t r e i b ’ loop_
’ W i l l i a m N. Lipscomb ’ _publ_author_name
_journal_name_full ’ S. Hull ’
; ’ D. A. Keen ’
J o u r n a l of Chemical P h y s i c s _journal_name_full
; ;
_ j o u r n a l _ v o l u m e 41 P h y s i c a l Review B
_ j o u r n a l _ y e a r 1964 ;
_ j o u r n a l _ p a g e _ f i r s t 756 _ j o u r n a l _ v o l u m e 50
_ j o u r n a l _ p a g e _ l a s t 759 _ j o u r n a l _ y e a r 1994
_publ_Section_title _ j o u r n a l _ p a g e _ f i r s t 5868
; _ j o u r n a l _ p a g e _ l a s t 5885
S i n g l e − C r y s t a l X−Ray D i f f r a c t i o n s S t u d i e s o f $ \ alpha$−N$_2$ and $ \ _publ_Section_title
,→ beta$−N$_2$ ;
; High−pressure polymorphism of t h e copper ( I ) h a l i d e s : A
,→ n e u t r o n − d i f f r a c t i o n s t u d y t o ~10 GPa
# Found i n Donohue , p p . 280−285 ;

_ a f l o w _ p r o t o ’ A_cP8_205_c ’ # Found i n C r a i n , RPP 58 , p p . 705 ( 1995 )

_ a f l o w _ p a r a m s ’ a , x1 ’
_aflow_params_values ’ 5.65 , 0.05569 ’ _ a f l o w _ p r o t o ’ AB_cP16_205_c_c ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ a f l o w _ p a r a m s ’ a , x1 , x2 ’
_ a f l o w _ P e a r s o n ’ cP8 ’ _aflow_params_values ’ 6.4162 , 0.1527 , 0.6297 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2ab 3 Pa (− 3 ) " _ a f l o w _ P e a r s o n ’ cP16 ’
_symmetry_space_group_name_H−M " P 21 / a −3 "
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 205 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2ab 3 Pa (− 3 ) "
_symmetry_space_group_name_H−M " P a −3 "
_cell_length_a 5.65000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 205
_cell_length_b 5.65000
_cell_length_c 5.65000 _cell_length_a 6.41620
_cell_angle_alpha 90.00000 _cell_length_b 6.41620
_cell_angle_beta 90.00000 _cell_length_c 6.41620
_cell_angle_gamma 90.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
loop_ _cell_angle_gamma 90.00000
_space_group_symop_id
_space_group_symop_operation_xyz loop_
1 x,y,z _space_group_symop_id
2 x+1 / 2 , − y+1 / 2 , − z _space_group_symop_operation_xyz
3 −x , y+1 / 2 , − z+1 / 2 1 x,y,z
4 −x+1 / 2 , − y , z+1 / 2 2 x+1 / 2 , − y+1 / 2 , − z
5 y,z,x 3 −x , y+1 / 2 , − z+1 / 2
6 y+1 / 2 , − z+1 / 2 , − x 4 −x+1 / 2 , − y , z+1 / 2
7 −y , z+1 / 2 , − x+1 / 2 5 y,z,x
8 −y+1 / 2 , − z , x+1 / 2 6 y+1 / 2 , − z+1 / 2 , − x
9 z ,x,y 7 −y , z+1 / 2 , − x+1 / 2
10 z+1 / 2 , − x+1 / 2 , − y 8 −y+1 / 2 , − z , x+1 / 2
11 −z , x+1 / 2 , − y+1 / 2 9 z ,x,y
12 −z+1 / 2 , − x , y+1 / 2 10 z+1 / 2 , − x+1 / 2 , − y
13 −x , − y , − z 11 −z , x+1 / 2 , − y+1 / 2
14 −x+1 / 2 , y+1 / 2 , z 12 −z+1 / 2 , − x , y+1 / 2
15 x , − y+1 / 2 , z+1 / 2 13 −x , − y , − z
16 x+1 / 2 , y , − z+1 / 2 14 −x+1 / 2 , y+1 / 2 , z
17 −y , − z , − x 15 x , − y+1 / 2 , z+1 / 2
18 −y+1 / 2 , z+1 / 2 , x 16 x+1 / 2 , y , − z+1 / 2
19 y , − z+1 / 2 , x+1 / 2 17 −y , − z , − x
20 y+1 / 2 , z , − x+1 / 2 18 −y+1 / 2 , z+1 / 2 , x
21 −z , − x , − y 19 y , − z+1 / 2 , x+1 / 2
22 −z+1 / 2 , x+1 / 2 , y 20 y+1 / 2 , z , − x+1 / 2
23 z , − x+1 / 2 , y+1 / 2 21 −z , − x , − y
24 z+1 / 2 , x , − y+1 / 2 22 −z+1 / 2 , x+1 / 2 , y
23 z , − x+1 / 2 , y+1 / 2
loop_ 24 z+1 / 2 , x , − y+1 / 2
_atom_site_label
_atom_site_type_symbol loop_

760
_atom_site_label 18 −y+1 / 2 , z+1 / 2 , x
_atom_site_type_symbol 19 y , − z+1 / 2 , x+1 / 2
_atom_site_symmetry_multiplicity 20 y+1 / 2 , z , − x+1 / 2
_atom_site_Wyckoff_label 21 −z , − x , − y
_atom_site_fract_x 22 −z+1 / 2 , x+1 / 2 , y
_atom_site_fract_y 23 z , − x+1 / 2 , y+1 / 2
_atom_site_fract_z 24 z+1 / 2 , x , − y+1 / 2
_atom_site_occupancy
Cl1 Cl 8 c 0.15270 0.15270 0.15270 1.00000 loop_
Cu1 Cu 8 c 0.62970 0.62970 0.62970 1.00000 _atom_site_label
_atom_site_type_symbol
SC16 (CuCl): AB_cP16_205_c_c - POSCAR _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
AB_cP16_205_c_c & a , x1 , x2 −−p a r a m s=6 . 4 1 6 2 , 0 . 1 5 2 7 , 0 . 6 2 9 7 & Pa (− 3 ) T_h ^
_atom_site_fract_y
,→ 6 # 205 ( c ^ 2 ) & cP16 & & CuCl & SC16 ( P = 5 . 5 2 GPa ) & S . H u l l
_atom_site_fract_z
,→ and D. A. Keen , PRB 50 , 5868−5885 ( 1994 )
_atom_site_occupancy
1.0000000000000000
Fe1 Fe 4 a 0.00000 0.00000 0.00000 1.00000
6.41620000000000 0.00000000000000 0.00000000000000
S1 S 8 c 0.38510 0.38510 0.38510 1.00000
0.00000000000000 6.41620000000000 0.00000000000000
0.00000000000000 0.00000000000000 6.41620000000000
Cl Cu Pyrite (FeS2 , C2): AB2_cP12_205_a_c - POSCAR
8 8
Direct AB2_cP12_205_a_c & a , x2 −−p a r a m s=5 . 4 1 7 , 0 . 3 8 5 1 & Pa−3 T_h ^ 6 # 205 (
0.15270000000000 0.15270000000000 0.15270000000000 Cl ( 8c ) ,→ a c ) & cP12 & C2 & FeS2 & P y r i t e & B a y l i s s , Am. M i n e r a l . 62 ,
0.15270000000000 0.34730000000000 0.65270000000000 Cl ( 8c ) ,→ 1168−1172 ( 1977 )
0.34730000000000 0.65270000000000 0.15270000000000 Cl ( 8c ) 1.0000000000000000
0.34730000000000 0.84730000000000 0.65270000000000 Cl ( 8c ) 5.41700000000000 0.00000000000000 0.00000000000000
0.65270000000000 0.15270000000000 0.34730000000000 Cl ( 8c ) 0.00000000000000 5.41700000000000 0.00000000000000
0.65270000000000 0.34730000000000 0.84730000000000 Cl ( 8c ) 0.00000000000000 0.00000000000000 5.41700000000000
0.84730000000000 0.65270000000000 0.34730000000000 Cl ( 8c ) Fe S
0.84730000000000 0.84730000000000 0.84730000000000 Cl ( 8c ) 4 8
−0 . 1 2 9 7 0 0 0 0 0 0 0 0 0 0 0.12970000000000 0.62970000000000 Cu ( 8c ) Direct
0.12970000000000 0 . 6 2 9 7 0 0 0 0 0 0 0 0 0 0 −0 . 1 2 9 7 0 0 0 0 0 0 0 0 0 0 Cu ( 8c ) 0.00000000000000 0.00000000000000 0.00000000000000 Fe ( 4a )
0.12970000000000 0.87030000000000 0.37030000000000 Cu ( 8c ) 0.00000000000000 0.50000000000000 0.50000000000000 Fe ( 4a )
0.37030000000000 0.12970000000000 0.87030000000000 Cu ( 8c ) 0.50000000000000 0.00000000000000 0.50000000000000 Fe ( 4a )
0.37030000000000 0.37030000000000 0.37030000000000 Cu ( 8c ) 0.50000000000000 0.50000000000000 0.00000000000000 Fe ( 4a )
0 . 6 2 9 7 0 0 0 0 0 0 0 0 0 0 −0 . 1 2 9 7 0 0 0 0 0 0 0 0 0 0 0.12970000000000 Cu ( 8c ) 0.11490000000000 0.61490000000000 0.88510000000000 S ( 8c )
0.62970000000000 0.62970000000000 0.62970000000000 Cu ( 8c ) 0.11490000000000 0.88510000000000 0.38510000000000 S ( 8c )
0.87030000000000 0.37030000000000 0.12970000000000 Cu ( 8c ) 0.38510000000000 0.11490000000000 0.88510000000000 S ( 8c )
0.38510000000000 0.38510000000000 0.38510000000000 S ( 8c )
Pyrite (FeS2 , C2): AB2_cP12_205_a_c - CIF 0.61490000000000 0.61490000000000 0.61490000000000 S ( 8c )
0.61490000000000 0.88510000000000 0.11490000000000 S ( 8c )
0.88510000000000 0.11490000000000 0.61490000000000 S ( 8c )
# CIF f i l e
0.88510000000000 0.38510000000000 0.11490000000000 S ( 8c )
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Bixbyite (Mn2 O3 , D53 ): AB3C6_cI80_206_a_d_e - CIF

_chemical_name_mineral ’ Pyrite ’ # CIF f i l e

_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe S2 ’
data_findsym−output
loop_ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_publ_author_name
’ Peter Bayliss ’ _ c h e m i c a l _ n a m e _ m i n e r a l ’ B i x b y i t e (Mn, Fe ) 2O4 ’
_journal_name_full _ c h e m i c a l _ f o r m u l a _ s u m ’ Fe Mn3 O6 ’
;
American M i n e r a l o g i s t loop_
; _publ_author_name
_ j o u r n a l _ v o l u m e 62 ’ H. Dachs ’
_ j o u r n a l _ y e a r 1977 _journal_name_full
_ j o u r n a l _ p a g e _ f i r s t 1168 ;
_ j o u r n a l _ p a g e _ l a s t 1172 Z e i t s c h r i f t f \ " { u} r K r i s t a l l o g r a p h i e − C r y s t a l l i n e M a t e r i a l s
_publ_Section_title ;
; _ j o u r n a l _ v o l u m e 107
C r y s t a l s t r u c t u r e r e f i n e m e n t of a weakly a n i s o t r o p i c p y r i t e _ j o u r n a l _ y e a r 1956
; _ j o u r n a l _ p a g e _ f i r s t 370
_ j o u r n a l _ p a g e _ l a s t 395
# Found i n AMS D a t a b a s e _publ_Section_title
;
_ a f l o w _ p r o t o ’ AB2_cP12_205_a_c ’ Die K r i s t a l l s t r u k t u r d e s B i x b y i t s ( Fe , Mn) $_2$O$_3$
_ a f l o w _ p a r a m s ’ a , x2 ’ ;
_aflow_params_values ’ 5.417 , 0.3851 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’C2 ’ # Found i n AMS D a t a b a s e
_ a f l o w _ P e a r s o n ’ cP12 ’
_ a f l o w _ p r o t o ’ AB3C6_cI80_206_a_d_e ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 2 a c 2ab 3 Pa (− 3 ) " _ a f l o w _ p a r a m s ’ a , x2 , x3 , y3 , z3 ’
_symmetry_space_group_name_H−M " P a −3 " _aflow_params_values ’ 9.4 ,− 0.0344 , 0.338 , 0.1 , 0.125 ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 205 _ a f l o w _ S t r u k t u r b e r i c h t ’ D5_3 ’
_aflow_Pearson ’ cI80 ’
_cell_length_a 5.41700
_cell_length_b 5.41700 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2b 2c 3 "
_cell_length_c 5.41700 _symmetry_space_group_name_H−M " I a −3 "
_cell_angle_alpha 90.00000 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 206
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000 _cell_length_a 9.40000
_cell_length_b 9.40000
loop_ _cell_length_c 9.40000
_space_group_symop_id _cell_angle_alpha 90.00000
_space_group_symop_operation_xyz _cell_angle_beta 90.00000
1 x,y,z _cell_angle_gamma 90.00000
2 x+1 / 2 , − y+1 / 2 , − z
3 −x , y+1 / 2 , − z+1 / 2 loop_
4 −x+1 / 2 , − y , z+1 / 2 _space_group_symop_id
5 y,z,x _space_group_symop_operation_xyz
6 y+1 / 2 , − z+1 / 2 , − x 1 x,y,z
7 −y , z+1 / 2 , − x+1 / 2 2 x , − y , − z+1 / 2
8 −y+1 / 2 , − z , x+1 / 2 3 −x+1 / 2 , y , − z
9 z ,x,y 4 −x , − y+1 / 2 , z
10 z+1 / 2 , − x+1 / 2 , − y 5 y,z,x
11 −z , x+1 / 2 , − y+1 / 2 6 y , − z , − x+1 / 2
12 −z+1 / 2 , − x , y+1 / 2 7 −y+1 / 2 , z , − x
13 −x , − y , − z 8 −y , − z+1 / 2 , x
14 −x+1 / 2 , y+1 / 2 , z 9 z ,x,y
15 x , − y+1 / 2 , z+1 / 2 10 z , − x , − y+1 / 2
16 x+1 / 2 , y , − z+1 / 2 11 −z+1 / 2 , x , − y
17 −y , − z , − x 12 −z , − x+1 / 2 , y

761
13 −x , − y , − z
14 −x , y , z+1 / 2 # CIF f i l e
15 x+1 / 2 , − y , z
16 x , y+1 / 2 , − z data_findsym−output
17 −y , − z , − x _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
18 −y , z , x+1 / 2
19 y+1 / 2 , − z , x _ c h e m i c a l _ n a m e _ m i n e r a l ’BC8 ’
20 y , z+1 / 2 , − x _ c h e m i c a l _ f o r m u l a _ s u m ’ Si ’
21 −z , − x , − y
22 −z , x , y+1 / 2 loop_
23 z+1 / 2 , − x , y _publ_author_name
24 z , x+1 / 2 , − y ’ J . Crain ’
25 x+1 / 2 , y+1 / 2 , z+1 / 2 ’ G. J . Ackland ’
26 x+1 / 2 , − y+1 / 2 , − z ’ S. J . Clark ’
27 −x , y+1 / 2 , − z+1 / 2 _journal_name_full
28 −x+1 / 2 , − y , z+1 / 2 ;
29 y+1 / 2 , z+1 / 2 , x+1 / 2 R e p o r t s on P r o g r e s s i n P h y s i c s
30 y+1 / 2 , − z+1 / 2 , − x ;
31 −y , z+1 / 2 , − x+1 / 2 _ j o u r n a l _ v o l u m e 58
32 −y+1 / 2 , − z , x+1 / 2 _ j o u r n a l _ y e a r 1995
33 z+1 / 2 , x+1 / 2 , y+1 / 2 _ j o u r n a l _ p a g e _ f i r s t 705
34 z+1 / 2 , − x+1 / 2 , − y _ j o u r n a l _ p a g e _ l a s t 754
35 −z , x+1 / 2 , − y+1 / 2 _publ_Section_title
36 −z+1 / 2 , − x , y+1 / 2 ;
37 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 Exotic s t r u c t u r e s of t e t r a h e d r a l semiconductors
38 −x+1 / 2 , y+1 / 2 , z ;
39 x , − y+1 / 2 , z+1 / 2
40 x+1 / 2 , y , − z+1 / 2 _ a f l o w _ p r o t o ’ A_cI16_206_c ’
41 −y+1 / 2 , − z+1 / 2 , − x+1 / 2 _ a f l o w _ p a r a m s ’ a , x1 ’
42 −y+1 / 2 , z+1 / 2 , x _aflow_params_values ’ 4.11971 , 0.1001 ’
43 y , − z+1 / 2 , x+1 / 2 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
44 y+1 / 2 , z , − x+1 / 2 _aflow_Pearson ’ cI16 ’
45 −z+1 / 2 , − x+1 / 2 , − y+1 / 2
46 −z+1 / 2 , x+1 / 2 , y _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 2b 2c 3 "
47 z , − x+1 / 2 , y+1 / 2 _symmetry_space_group_name_H−M " I a −3 "
48 z+1 / 2 , x , − y+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 206

loop_ _cell_length_a 4.11971

_atom_site_label _cell_length_b 4.11971
_atom_site_type_symbol _cell_length_c 4.11971
_atom_site_symmetry_multiplicity _cell_angle_alpha 90.00000
_atom_site_Wyckoff_label _cell_angle_beta 90.00000
_atom_site_fract_x _cell_angle_gamma 90.00000
_atom_site_fract_y
_atom_site_fract_z loop_
_atom_site_occupancy _space_group_symop_id
Fe1 Fe 8 a 0.0.0000 0.00000 0.00000 1.00000 _space_group_symop_operation_xyz
Mn1 Mn 24 d − 0 . 0 3 4 4 0 0 . 0 0 0 0 0 0 . 2 5 0 0 0 1 . 0 0 0 0 0 1 x,y,z
O1 O 48 e 0 . 3 3 8 0 0 0 . 1 0 0 0 0 0 . 1 2 5 0 0 1 . 0 0 0 0 0 2 x , − y , − z+1 / 2
3 −x+1 / 2 , y , − z
4 −x , − y+1 / 2 , z
Bixbyite (Mn2 O3 , D53 ): AB3C6_cI80_206_a_d_e - POSCAR 5 y,z,x
6 y , − z , − x+1 / 2
AB3C6_cI80_206_a_d_e & a , x2 , x3 , y3 , z3 −−p a r a m s=9 . 4 , − 0 . 0 3 4 4 , 0 . 3 3 8 , 0 . 1 , 7 −y+1 / 2 , z , − x
,→ 0 . 1 2 5 & I a (− 3 ) T_h ^ 3 # 206 ( a d e ) & c I 8 0 & D5_3 & (Mn, Fe ) 2O3 & 8 −y , − z+1 / 2 , x
,→ B i x b y i t e & H. Dachs , Z e i t s c h r i f t f \ " { u } r K r i s t a l l o g r a p h i e − 9 z ,x,y
,→ C r y s t a l l i n e M a t e r i a l s , 107 , 370−395 ( 1956 ) 10 z , − x , − y+1 / 2
1.0000000000000000 11 −z+1 / 2 , x , − y
−4 . 7 0 0 0 0 0 0 0 0 0 0 0 0 0 4.70000000000000 4.70000000000000 12 −z , − x+1 / 2 , y
4 . 7 0 0 0 0 0 0 0 0 0 0 0 0 0 −4 . 7 0 0 0 0 0 0 0 0 0 0 0 0 0 4.70000000000000 13 −x , − y , − z
4.70000000000000 4 . 7 0 0 0 0 0 0 0 0 0 0 0 0 0 −4 . 7 0 0 0 0 0 0 0 0 0 0 0 0 0 14 −x , y , z+1 / 2
Fe Mn O 15 x+1 / 2 , − y , z
4 12 24 16 x , y+1 / 2 , − z
Direct 17 −y , − z , − x
0.00000000000000 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 Fe ( 8a ) 18 −y , z , x+1 / 2
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 Fe ( 8a ) 19 y+1 / 2 , − z , x
−0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.00000000000000 Fe ( 8a ) 20 y , z+1 / 2 , − x
0.50000000000000 0.50000000000000 0.50000000000000 Fe ( 8a ) 21 −z , − x , − y
−0 . 0 3 4 4 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.21560000000000 Mn ( 24d ) 22 −z , x , y+1 / 2
0.03440000000000 0.75000000000000 0.78440000000000 Mn ( 24d ) 23 z+1 / 2 , − x , y
0 . 2 1 5 6 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 4 4 0 0 0 0 0 0 0 0 0 0 0.25000000000000 Mn ( 24d ) 24 z , x+1 / 2 , − y
0.25000000000000 0 . 2 1 5 6 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 4 4 0 0 0 0 0 0 0 0 0 0 Mn ( 24d ) 25 x+1 / 2 , y+1 / 2 , z+1 / 2
0.25000000000000 0.71560000000000 0.46560000000000 Mn ( 24d ) 26 x+1 / 2 , − y+1 / 2 , − z
0.46560000000000 0.25000000000000 0.71560000000000 Mn ( 24d ) 27 −x , y+1 / 2 , − z+1 / 2
0.53440000000000 0.75000000000000 1.28440000000000 Mn ( 24d ) 28 −x+1 / 2 , − y , z+1 / 2
0.71560000000000 0.46560000000000 0.25000000000000 Mn ( 24d ) 29 y+1 / 2 , z+1 / 2 , x+1 / 2
0.75000000000000 0.78440000000000 0.03440000000000 Mn ( 24d ) 30 y+1 / 2 , − z+1 / 2 , − x
0.75000000000000 1.28440000000000 0.53440000000000 Mn ( 24d ) 31 −y , z+1 / 2 , − x+1 / 2
0.78440000000000 0.03440000000000 0.75000000000000 Mn ( 24d ) 32 −y+1 / 2 , − z , x+1 / 2
1.28440000000000 0.53440000000000 0.75000000000000 Mn ( 24d ) 33 z+1 / 2 , x+1 / 2 , y+1 / 2
0.03700000000000 0.26200000000000 0.97500000000000 O ( 48e ) 34 z+1 / 2 , − x+1 / 2 , − y
−0 . 0 3 7 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 9 7 5 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) 35 −z , x+1 / 2 , − y+1 / 2
0.06200000000000 0.52500000000000 0.78700000000000 O ( 48e ) 36 −z+1 / 2 , − x , y+1 / 2
−0 . 0 6 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 8 7 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) 37 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
0.22500000000000 0.46300000000000 0.43800000000000 O ( 48e ) 38 −x+1 / 2 , y+1 / 2 , z
−0 . 2 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 4 6 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 4 3 8 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) 39 x , − y+1 / 2 , z+1 / 2
0.26200000000000 0.97500000000000 0.03700000000000 O ( 48e ) 40 x+1 / 2 , y , − z+1 / 2
−0 . 2 6 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 9 7 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 7 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) 41 −y+1 / 2 , − z+1 / 2 , − x+1 / 2
0.27500000000000 0.71300000000000 1.23800000000000 O ( 48e ) 42 −y+1 / 2 , z+1 / 2 , x
−0 . 2 7 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 1 3 0 0 0 0 0 0 0 0 0 0 0 −1 . 2 3 8 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) 43 y , − z+1 / 2 , x+1 / 2
0.43800000000000 0.22500000000000 0.46300000000000 O ( 48e ) 44 y+1 / 2 , z , − x+1 / 2
−0 . 4 3 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 4 6 3 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) 45 −z+1 / 2 , − x+1 / 2 , − y+1 / 2
0.46300000000000 0.43800000000000 0.22500000000000 O ( 48e ) 46 −z+1 / 2 , x+1 / 2 , y
−0 . 4 6 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 4 3 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 2 5 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) 47 z , − x+1 / 2 , y+1 / 2
0.52500000000000 0.78700000000000 0.06200000000000 O ( 48e ) 48 z+1 / 2 , x , − y+1 / 2
−0 . 5 2 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 8 7 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 2 0 0 0 0 0 0 0 0 0 0 0 O ( 48e )
0.71300000000000 1.23800000000000 0.27500000000000 O ( 48e ) loop_
−0 . 7 1 3 0 0 0 0 0 0 0 0 0 0 0 −1 . 2 3 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 7 5 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) _atom_site_label
0.78700000000000 0.06200000000000 0.52500000000000 O ( 48e ) _atom_site_type_symbol
−0 . 7 8 7 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 6 2 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 2 5 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) _atom_site_symmetry_multiplicity
0.97500000000000 0.03700000000000 0.26200000000000 O ( 48e ) _atom_site_Wyckoff_label
−0 . 9 7 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 3 7 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 2 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) _atom_site_fract_x
1.23800000000000 0.27500000000000 0.71300000000000 O ( 48e ) _atom_site_fract_y
−1 . 2 3 8 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 7 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 1 3 0 0 0 0 0 0 0 0 0 0 0 O ( 48e ) _atom_site_fract_z
_atom_site_occupancy
BC8 (Si): A_cI16_206_c - CIF S i 1 S i 16 c 0 . 1 0 0 1 0 0 . 1 0 0 1 0 0 . 1 0 0 1 0 1 . 0 0 0 0 0

762
 _atom_site_fract_z
_atom_site_occupancy
BC8 (Si): A_cI16_206_c - POSCAR Mn1 Mn 8 c 0.06361 0.06361 0.06361 1.00000
Mn2 Mn 12 d 0 . 1 2 5 0 0 0 . 2 0 2 2 4 0 . 4 5 2 2 4 1 . 0 0 0 0 0
A_cI16_206_c & a , x1 −−p a r a m s=4 . 1 1 9 7 1 , 0 . 1 0 0 1 & I a (− 3 ) T_h ^ 7 # 206 ( c ) &
,→ c I 1 6 & & S i & BC8 & J . C r a i n , G. J . Ackland , and S . J . C l a r k , β-Mn (A13): A_cP20_213_cd - POSCAR
,→ R e p . P r o g . P h y s . 58 , 705â Ă Ş754 ( 1995 )
1.0000000000000000 A_cP20_213_cd & a , x1 , y2 −−p a r a m s=6 . 3 1 5 , 0 . 0 6 3 6 1 , 0 . 2 0 2 2 4 & P4_132 O^ 7 #
−2 . 0 5 9 8 5 7 3 4 3 9 4 0 0 0 2.05985734394000 2.05985734394000 ,→ 213 ( cd ) & cP20 & A13 & Mn & b e t a & C . B . Shoemaker , D . P .
2 . 0 5 9 8 5 7 3 4 3 9 4 0 0 0 −2 . 0 5 9 8 5 7 3 4 3 9 4 0 0 0 2.05985734394000 ,→ Shoemaker , T . E . H o p k i n s and S . Y i n d e p i t , A c t a C r y s t . B 34 ,
2.05985734394000 2 . 0 5 9 8 5 7 3 4 3 9 4 0 0 0 −2 . 0 5 9 8 5 7 3 4 3 9 4 0 0 0 ,→ 3573−3576 ( 1978 )
Si 1.0000000000000000
8 6.31500000000000 0.00000000000000 0.00000000000000
Direct 0.00000000000000 6.31500000000000 0.00000000000000
−0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.29980000000000 0.50000000000000 Si ( 16c ) 0.00000000000000 0.00000000000000 6.31500000000000
0.00000000000000 0.70020000000000 0.50000000000000 Si ( 16c ) Mn
0.20020000000000 0.20020000000000 0.20020000000000 Si ( 16c ) 20
0.29980000000000 0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Si ( 16c ) Direct
0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.29980000000000 Si ( 16c ) −0 . 0 4 7 7 6 0 0 0 0 0 0 0 0 0 0.37500000000000 0.79776000000000 Mn ( 12d )
0.50000000000000 0.00000000000000 0.70020000000000 Si ( 16c ) 0.04776000000000 0.87500000000000 0.70224000000000 Mn ( 12d )
0.70020000000000 0.50000000000000 0.00000000000000 Si ( 16c ) 0.12500000000000 0.20224000000000 0.45224000000000 Mn ( 12d )
0.79980000000000 0.79980000000000 0.79980000000000 Si ( 16c ) 0.20224000000000 0.45224000000000 0.12500000000000 Mn ( 12d )
0.29776000000000 0.54776000000000 0.62500000000000 Mn ( 12d )
β-Mn (A13): A_cP20_213_cd - CIF 0.37500000000000 0 . 7 9 7 7 6 0 0 0 0 0 0 0 0 0 −0 . 0 4 7 7 6 0 0 0 0 0 0 0 0 0 Mn ( 12d )
0.45224000000000 0.12500000000000 0.20224000000000 Mn ( 12d )
# CIF f i l e 0.54776000000000 0.62500000000000 0.29776000000000 Mn ( 12d )
0.62500000000000 0.29776000000000 0.54776000000000 Mn ( 12d )
data_findsym−output 0.70224000000000 0.04776000000000 0.87500000000000 Mn ( 12d )
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 0 . 7 9 7 7 6 0 0 0 0 0 0 0 0 0 −0 . 0 4 7 7 6 0 0 0 0 0 0 0 0 0 0.37500000000000 Mn ( 12d )
0.87500000000000 0.70224000000000 0.04776000000000 Mn ( 12d )
_chemical_name_mineral ’ beta ’ 0.06361000000000 0.06361000000000 0.06361000000000 Mn ( 8c )
_ c h e m i c a l _ f o r m u l a _ s u m ’Mn’ −0 . 0 6 3 6 1 0 0 0 0 0 0 0 0 0 0.56361000000000 0.43639000000000 Mn ( 8c )
0.18639000000000 0.81361000000000 0.31361000000000 Mn ( 8c )
loop_ 0.31361000000000 0.18639000000000 0.81361000000000 Mn ( 8c )
_publ_author_name 0 . 4 3 6 3 9 0 0 0 0 0 0 0 0 0 −0 . 0 6 3 6 1 0 0 0 0 0 0 0 0 0 0.56361000000000 Mn ( 8c )
’ C l a r a B r i n k Shoemaker ’ 0.56361000000000 0 . 4 3 6 3 9 0 0 0 0 0 0 0 0 0 −0 . 0 6 3 6 1 0 0 0 0 0 0 0 0 0 Mn ( 8c )
’ David P . Shoemaker ’ 0.68639000000000 0.68639000000000 0.68639000000000 Mn ( 8c )
’ Ted E . Hopkins ’ 0.81361000000000 0.31361000000000 0.18639000000000 Mn ( 8c )
’ Somrat Yindepit ’
_journal_name_full Sulvanite (Cu3 S4 V, H24 ): A3B4C_cP8_215_d_e_a - CIF
;
Acta C r y s t a l l o g r a p h i c a B # CIF f i l e
;
_ j o u r n a l _ v o l u m e 34 data_findsym−output
_ j o u r n a l _ y e a r 1978 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_ j o u r n a l _ p a g e _ f i r s t 3573
_ j o u r n a l _ p a g e _ l a s t 3576 _chemical_name_mineral ’ Sulvanite ’
_publ_Section_title _ c h e m i c a l _ f o r m u l a _ s u m ’ Cu3 S4 V’
;
R e f i n e m e n t o f t h e s t r u c t u r e o f $ \ b e t a $ − m a n g a n e s e and o f a r e l a t e d p h a s e loop_
,→ i n t h e Mn−Ni−Si s y s t e m _publ_author_name
; ’ Felix J . Trojer ’
_journal_name_full
_ a f l o w _ p r o t o ’ A_cP20_213_cd ’ ;
_ a f l o w _ p a r a m s ’ a , x1 , y2 ’ American M i n e r a l o g i s t
_aflow_params_values ’ 6.315 , 0.06361 , 0.20224 ’ ;
_ a f l o w _ S t r u k t u r b e r i c h t ’ A13 ’ _ j o u r n a l _ v o l u m e 51
_ a f l o w _ P e a r s o n ’ cP20 ’ _ j o u r n a l _ y e a r 1966
_ j o u r n a l _ p a g e _ f i r s t 890
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P 4bd 2ab 3 P4_132 " _ j o u r n a l _ p a g e _ l a s t 894
_symmetry_space_group_name_H−M " P 41 3 2 " _publ_Section_title
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 213 ;
Refinement of the S t r u c t u r e of S u l v a n i t e
_cell_length_a 6.31500 ;
_cell_length_b 6.31500
_cell_length_c 6.31500 # Found i n AMS D a t a b a s e
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _ a f l o w _ p r o t o ’ A3B4C_cP8_215_d_e_a ’
_cell_angle_gamma 90.00000 _ a f l o w _ p a r a m s ’ a , x3 ’
_aflow_params_values ’ 5.3912 , 0.2372 ’
loop_ _ a f l o w _ S t r u k t u r b e r i c h t ’ H2_4 ’
_space_group_symop_id _ a f l o w _ P e a r s o n ’ cP8 ’
_space_group_symop_operation_xyz
1 x,y,z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −4 2 3 "
2 x+1 / 2 , − y+1 / 2 , − z _symmetry_space_group_name_H−M " P −4 3 m"
3 −x , y+1 / 2 , − z+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 215
4 −x+1 / 2 , − y , z+1 / 2
5 y,z,x _cell_length_a 5.39120
6 y+1 / 2 , − z+1 / 2 , − x _cell_length_b 5.39120
7 −y , z+1 / 2 , − x+1 / 2 _cell_length_c 5.39120
8 −y+1 / 2 , − z , x+1 / 2 _cell_angle_alpha 90.00000
9 z ,x,y _cell_angle_beta 90.00000
10 z+1 / 2 , − x+1 / 2 , − y _cell_angle_gamma 90.00000
11 −z , x+1 / 2 , − y+1 / 2
12 −z+1 / 2 , − x , y+1 / 2 loop_
13 −y+3 / 4 , − x+3 / 4 , − z+3 / 4 _space_group_symop_id
14 −y+1 / 4 , x+3 / 4 , z+1 / 4 _space_group_symop_operation_xyz
15 y+1 / 4 , − x+1 / 4 , z+3 / 4 1 x,y,z
16 y+3 / 4 , x+1 / 4 , − z+1 / 4 2 x ,− y ,− z
17 −x+3 / 4 , − z+3 / 4 , − y+3 / 4 3 −x , y , − z
18 −x+1 / 4 , z+3 / 4 , y+1 / 4 4 −x , − y , z
19 x+1 / 4 , − z+1 / 4 , y+3 / 4 5 y,z,x
20 x+3 / 4 , z+1 / 4 , − y+1 / 4 6 y ,− z ,− x
21 −z+3 / 4 , − y+3 / 4 , − x+3 / 4 7 −y , z , − x
22 −z+1 / 4 , y+3 / 4 , x+1 / 4 8 −y , − z , x
23 z+1 / 4 , − y+1 / 4 , x+3 / 4 9 z ,x,y
24 z+3 / 4 , y+1 / 4 , − x+1 / 4 10 z , − x , − y
11 −z , x , − y
loop_ 12 −z , − x , y
_atom_site_label 13 y , x , z
_atom_site_type_symbol 14 y , − x , − z
_atom_site_symmetry_multiplicity 15 −y , x , − z
_atom_site_Wyckoff_label 16 −y , − x , z
_atom_site_fract_x 17 x , z , y
_atom_site_fract_y 18 x , − z , − y

763
19 −x , z , − y 15 −y , x , − z
20 −x , − z , y 16 −y , − x , z
21 z ,y,x 17 x,z,y
22 z ,− y ,− x 18 x ,− z ,− y
23 −z , y , − x 19 −x , z , − y
24 −z , − y , x 20 −x , − z , y
21 z ,y,x
loop_ 22 z ,− y ,− x
_atom_site_label 23 −z , y , − x
_atom_site_type_symbol 24 −z , − y , x
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label loop_
_atom_site_fract_x _atom_site_label
_atom_site_fract_y _atom_site_type_symbol
_atom_site_fract_z _atom_site_symmetry_multiplicity
_atom_site_occupancy _atom_site_Wyckoff_label
V1 V 1 a 0.00000 0.00000 0.00000 1.00000 _atom_site_fract_x
Cu1 Cu 3 d 0.50000 0.00000 0.00000 1.00000 _atom_site_fract_y
S1 S 4 e 0.23720 0.23720 0.23720 1.00000 _atom_site_fract_z
_atom_site_occupancy
Sulvanite (Cu3 S4 V, H24 ): A3B4C_cP8_215_d_e_a - POSCAR C1 C 1 a 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 4 e 0.26500 0.26500 0.26500 1.00000
A3B4C_cP8_215_d_e_a & a , x3 −−p a r a m s=5 . 3 9 1 2 , 0 . 2 3 7 2 & P(− 4 ) 3m T_d ^ 1 # 215
,→ ( a d e ) & cP8 & H2_4 & Cu3S4V & S u l v a n i t e & F . J . T r o j e r , Am. Fe4 C: AB4_cP5_215_a_e - POSCAR
,→ M i n e r a l . 51 , 890−894 ( 1966 )
1.0000000000000000 AB4_cP5_215_a_e & a , x2 −−p a r a m s=3 . 8 7 8 , 0 . 2 6 5 & P(− 4 ) 3m T_d ^ 1 # 215 ( a e )
5.39120000000000 0.00000000000000 0.00000000000000 ,→ & cP5 & & Fe4C & & Z . G. P i n s k e r and S . V. K a v e r i n , S o v .
0.00000000000000 5.39120000000000 0.00000000000000 ,→ P h y s i c s C r y s t . 1 , 48−53 ( 1956 )
0.00000000000000 0.00000000000000 5.39120000000000 1.0000000000000000
Cu S V 3.87800000000000 0.00000000000000 0.00000000000000
3 4 1 0.00000000000000 3.87800000000000 0.00000000000000
Direct 0.00000000000000 0.00000000000000 3.87800000000000
0.00000000000000 0.00000000000000 0.50000000000000 Cu ( 3d ) C Fe
0.00000000000000 0.50000000000000 0.00000000000000 Cu ( 3d ) 1 4
0.50000000000000 0.00000000000000 0.00000000000000 Cu ( 3d ) Direct
0.23720000000000 0.23720000000000 0.23720000000000 S ( 4e ) 0.00000000000000 0.00000000000000 0.00000000000000 C ( 1a )
0.23720000000000 0.76280000000000 0.76280000000000 S ( 4e ) 0.26500000000000 0.26500000000000 0.26500000000000 Fe ( 4e )
0.76280000000000 0.23720000000000 0.76280000000000 S ( 4e ) 0.26500000000000 0.73500000000000 0.73500000000000 Fe ( 4e )
0.76280000000000 0.76280000000000 0.23720000000000 S ( 4e ) 0.73500000000000 0.26500000000000 0.73500000000000 Fe ( 4e )
0.00000000000000 0.00000000000000 0.00000000000000 V ( 1a ) 0.73500000000000 0.73500000000000 0.26500000000000 Fe ( 4e )

Fe4 C: AB4_cP5_215_a_e - CIF Cubic Lazarevićite (AsCu3 S4 ): AB3C4_cP8_215_a_c_e - CIF

# CIF f i l e # CIF f i l e

data_findsym−output data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

_chemical_name_mineral ’ Iron carbide ’ _chemical_name_mineral ’ Lavarevi \ ’{ c} ite ’

_ c h e m i c a l _ f o r m u l a _ s u m ’ Fe4 C’ _ c h e m i c a l _ f o r m u l a _ s u m ’ As Cu3 S4 ’

loop_ loop_
_publ_author_name _publ_author_name
’ Z . G. P i n s k e r ’ ’ C. B. S c l a r ’
’ S . V. K a v e r i n ’ ’ M. D r o v e n i k ’
_journal_name_full _journal_name_full
; ;
S o v i e t P h y s i c s − C r y s t a l l o g r a p h y , t r a n s l a t e d from K r i s t a l l o g r a f i y a G e o l o g i c a l S o c i e t y o f America B u l l e t i n
; ;
_journal_volume 1 _ j o u r n a l _ v o l u m e 71
_ j o u r n a l _ y e a r 1956 _ j o u r n a l _ y e a r 1960
_ j o u r n a l _ p a g e _ f i r s t 48 _ j o u r n a l _ p a g e _ f i r s t 1970
_ j o u r n a l _ p a g e _ l a s t 53 _ j o u r n a l _ p a g e _ l a s t 1970
_publ_Section_title _publ_Section_title
; ;
E l e c t r o n − D i f f r a c t i o n Determination of the S t r u c t u r e of Iron Carbide L a z a r e v i \ ’ { c } i t e , A New C u b i c C o p p e r − A r s e n i c S u l f i e d from Bor ,
,→ Fe$_4$C ,→ J u g o s l a v i a
; ;

# Found i n P e a r s o n ’ s Handbook , V o l . I I , p p . 1895 # Found i n P e a r s o n ’ s Handbook , V o l . I , p p . 1111−1112 , F l e i s c h e r 1961

_ a f l o w _ p r o t o ’ AB4_cP5_215_a_e ’ _ a f l o w _ p r o t o ’ AB3C4_cP8_215_a_c_e ’
_ a f l o w _ p a r a m s ’ a , x2 ’ _ a f l o w _ p a r a m s ’ a , x3 ’
_aflow_params_values ’ 3.878 , 0.265 ’ _aflow_params_values ’ 5.28 , 0.25 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
_ a f l o w _ P e a r s o n ’ cP5 ’ _ a f l o w _ P e a r s o n ’ cP8 ’

_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −4 2 3 " _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " P −4 2 3 "

_symmetry_space_group_name_H−M " P −4 3 m" _symmetry_space_group_name_H−M " P −4 3 m"
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 215 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 215

_cell_length_a 3.87800 _cell_length_a 5.28000

_cell_length_b 3.87800 _cell_length_b 5.28000
_cell_length_c 3.87800 _cell_length_c 5.28000
_cell_angle_alpha 90.00000 _cell_angle_alpha 90.00000
_cell_angle_beta 90.00000 _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000 _cell_angle_gamma 90.00000

loop_ loop_
_space_group_symop_id _space_group_symop_id
_space_group_symop_operation_xyz _space_group_symop_operation_xyz
1 x,y,z 1 x,y,z
2 x ,− y ,− z 2 x ,− y ,− z
3 −x , y , − z 3 −x , y , − z
4 −x , − y , z 4 −x , − y , z
5 y,z,x 5 y,z,x
6 y ,− z ,− x 6 y ,− z ,− x
7 −y , z , − x 7 −y , z , − x
8 −y , − z , x 8 −y , − z , x
9 z ,x,y 9 z ,x,y
10 z , − x , − y 10 z , − x , − y
11 −z , x , − y 11 −z , x , − y
12 −z , − x , y 12 −z , − x , y
13 y , x , z 13 y , x , z
14 y , − x , − z 14 y , − x , − z

764
15 −y , x , − z 11 −z , x , − y
16 −y , − x , z 12 −z , − x , y
17 x,z,y 13 y,x,z
18 x ,− z ,− y 14 y ,− x ,− z
19 −x , z , − y 15 −y , x , − z
20 −x , − z , y 16 −y , − x , z
21 z ,y,x 17 x,z,y
22 z ,− y ,− x 18 x ,− z ,− y
23 −z , y , − x 19 −x , z , − y
24 −z , − y , x 20 −x , − z , y
21 z ,y,x
loop_ 22 z ,− y ,− x
_atom_site_label 23 −z , y , − x
_atom_site_type_symbol 24 −z , − y , x
_atom_site_symmetry_multiplicity 25 x , y+1 / 2 , z+1 / 2
_atom_site_Wyckoff_label 26 x , − y+1 / 2 , − z+1 / 2
_atom_site_fract_x 27 −x , y+1 / 2 , − z+1 / 2
_atom_site_fract_y 28 −x , − y+1 / 2 , z+1 / 2
_atom_site_fract_z 29 y , z+1 / 2 , x+1 / 2
_atom_site_occupancy 30 y , − z+1 / 2 , − x+1 / 2
As1 As 1 a 0.00000 0.00000 0.00000 1.00000 31 −y , z+1 / 2 , − x+1 / 2
Cu1 Cu 3 c 0.00000 0.50000 0.50000 1.00000 32 −y , − z+1 / 2 , x+1 / 2
S1 S 4 e 0.25000 0.25000 0.25000 1.00000 33 z , x+1 / 2 , y+1 / 2
34 z , − x+1 / 2 , − y+1 / 2
Cubic Lazarevićite (AsCu3 S4 ): AB3C4_cP8_215_a_c_e - POSCAR 35 −z , x+1 / 2 , − y+1 / 2
36 −z , − x+1 / 2 , y+1 / 2
37 y , x+1 / 2 , z+1 / 2
AB3C4_cP8_215_a_c_e & a , x3 −−p a r a m s=5 . 2 8 , 0 . 2 5 & P(− 4 ) 3m T_d ^ 1 # 215 (
38 y , − x+1 / 2 , − z+1 / 2
,→ a c e ) & cP8 & & AsCu3S4 & L a z a r e v i c i t e & C. B. S c l a r and M.
39 −y , x+1 / 2 , − z+1 / 2
,→ D r o v e n i k , B u l l . Geo. S o c . Am. 71 , 1970 ( 1960 )
40 −y , − x+1 / 2 , z+1 / 2
1.0000000000000000
41 x , z+1 / 2 , y+1 / 2
5.28000000000000 0.00000000000000 0.00000000000000
42 x , − z+1 / 2 , − y+1 / 2
0.00000000000000 5.28000000000000 0.00000000000000
43 −x , z+1 / 2 , − y+1 / 2
0.00000000000000 0.00000000000000 5.28000000000000
44 −x , − z+1 / 2 , y+1 / 2
As Cu S
45 z , y+1 / 2 , x+1 / 2
1 3 4
46 z , − y+1 / 2 , − x+1 / 2
Direct
47 −z , y+1 / 2 , − x+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 As ( 1a )
48 −z , − y+1 / 2 , x+1 / 2
0.00000000000000 0.50000000000000 0.50000000000000 Cu ( 3c )
49 x+1 / 2 , y , z+1 / 2
0.50000000000000 0.00000000000000 0.50000000000000 Cu ( 3c )
50 x+1 / 2 , − y , − z+1 / 2
0.50000000000000 0.50000000000000 0.00000000000000 Cu ( 3c )
51 −x+1 / 2 , y , − z+1 / 2
0.25000000000000 0.25000000000000 0.25000000000000 S ( 4e )
52 −x+1 / 2 , − y , z+1 / 2
0.25000000000000 0.75000000000000 0.75000000000000 S ( 4e )
53 y+1 / 2 , z , x+1 / 2
0.75000000000000 0.25000000000000 0.75000000000000 S ( 4e )
54 y+1 / 2 , − z , − x+1 / 2
0.75000000000000 0.75000000000000 0.25000000000000 S ( 4e )
55 −y+1 / 2 , z , − x+1 / 2
56 −y+1 / 2 , − z , x+1 / 2
AuBe5 (C15b ): AB5_cF24_216_a_ce - CIF 57 z+1 / 2 , x , y+1 / 2
58 z+1 / 2 , − x , − y+1 / 2
# CIF f i l e 59 −z+1 / 2 , x , − y+1 / 2
60 −z+1 / 2 , − x , y+1 / 2
data_findsym−output 61 y+1 / 2 , x , z+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 62 y+1 / 2 , − x , − z+1 / 2
63 −y+1 / 2 , x , − z+1 / 2
_chemical_name_mineral ’ ’ 64 −y+1 / 2 , − x , z+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’Au Be5 ’ 65 x+1 / 2 , z , y+1 / 2
66 x+1 / 2 , − z , − y+1 / 2
loop_ 67 −x+1 / 2 , z , − y+1 / 2
_publ_author_name 68 −x+1 / 2 , − z , y+1 / 2
’ F . W. von B a t c h e l d e r ’ 69 z+1 / 2 , y , x+1 / 2
’ R. F . R a e u c h l e ’ 70 z+1 / 2 , − y , − x+1 / 2
_journal_name_full 71 −z+1 / 2 , y , − x+1 / 2
; 72 −z+1 / 2 , − y , x+1 / 2
Acta C r y s t a l l o g r a p h i c a 73 x+1 / 2 , y+1 / 2 , z
; 74 x+1 / 2 , − y+1 / 2 , − z
_ j o u r n a l _ v o l u m e 11 75 −x+1 / 2 , y+1 / 2 , − z
_ j o u r n a l _ y e a r 1958 76 −x+1 / 2 , − y+1 / 2 , z
_ j o u r n a l _ p a g e _ f i r s t 122 77 y+1 / 2 , z+1 / 2 , x
_ j o u r n a l _ p a g e _ l a s t 122 78 y+1 / 2 , − z+1 / 2 , − x
_publ_Section_title 79 −y+1 / 2 , z+1 / 2 , − x
; 80 −y+1 / 2 , − z+1 / 2 , x
The t e t r a g o n a l MBe$_{ 12 } $ s t r u c t u r e o f s i l v e r , p a l l a d i u m , p l a t i n u m and 81 z+1 / 2 , x+1 / 2 , y
,→ g o l d 82 z+1 / 2 , − x+1 / 2 , − y
; 83 −z+1 / 2 , x+1 / 2 , − y
84 −z+1 / 2 , − x+1 / 2 , y
# Found i n p e a r s o n 5 8 : C15b 85 y+1 / 2 , x+1 / 2 , z
86 y+1 / 2 , − x+1 / 2 , − z
_ a f l o w _ p r o t o ’ AB5_cF24_216_a_ce ’ 87 −y+1 / 2 , x+1 / 2 , − z
_ a f l o w _ p a r a m s ’ a , x3 ’ 88 −y+1 / 2 , − x+1 / 2 , z
_aflow_params_values ’ 6.1 , 0.625 ’ 89 x+1 / 2 , z+1 / 2 , y
_ a f l o w _ S t r u k t u r b e r i c h t ’ C15_b ’ 90 x+1 / 2 , − z+1 / 2 , − y
_ a f l o w _ P e a r s o n ’ cF24 ’ 91 −x+1 / 2 , z+1 / 2 , − y
92 −x+1 / 2 , − z+1 / 2 , y
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " F −4 2 3 " 93 z+1 / 2 , y+1 / 2 , x
_symmetry_space_group_name_H−M " F −4 3 m" 94 z+1 / 2 , − y+1 / 2 , − x
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 216 95 −z+1 / 2 , y+1 / 2 , − x
96 −z+1 / 2 , − y+1 / 2 , x
_cell_length_a 6.10000
_cell_length_b 6.10000 loop_
_cell_length_c 6.10000 _atom_site_label
_cell_angle_alpha 90.00000 _atom_site_type_symbol
_cell_angle_beta 90.00000 _atom_site_symmetry_multiplicity
_cell_angle_gamma 90.00000 _atom_site_Wyckoff_label
_atom_site_fract_x
loop_ _atom_site_fract_y
_space_group_symop_id _atom_site_fract_z
_space_group_symop_operation_xyz _atom_site_occupancy
1 x,y,z Au1 Au 4 a 0.00000 0.00000 0.00000 1.00000
2 x ,− y ,− z Be1 Be 4 c 0.25000 0.25000 0.25000 1.00000
3 −x , y , − z Be2 Be 16 e 0 . 6 2 5 0 0 0 . 6 2 5 0 0 0 . 6 2 5 0 0 1 . 0 0 0 0 0
4 −x , − y , z
5 y,z,x
AuBe5 (C15b ): AB5_cF24_216_a_ce - POSCAR
6 y ,− z ,− x
7 −y , z , − x
8 −y , − z , x AB5_cF24_216_a_ce & a , x3 −−p a r a m s=6 . 1 , 0 . 6 2 5 & F(− 4 ) 3m T_d ^ 2 # 216 ( a c e )
9 z ,x,y ,→ & cF24 & C15_b & AuBe5 & & F . W. von B a t c h e l d e r and R. F .
10 z , − x , − y ,→ R a e u c h l e , A c t a C r y s t . 11 , 122 ( 1958 )

765
 1.0000000000000000 42 x , − z+1 / 2 , − y+1 / 2
0.00000000000000 3.05000000000000 3.05000000000000 43 −x , z+1 / 2 , − y+1 / 2
3.05000000000000 0.00000000000000 3.05000000000000 44 −x , − z+1 / 2 , y+1 / 2
3.05000000000000 3.05000000000000 0.00000000000000 45 z , y+1 / 2 , x+1 / 2
Au Be 46 z , − y+1 / 2 , − x+1 / 2
1 5 47 −z , y+1 / 2 , − x+1 / 2
Direct 48 −z , − y+1 / 2 , x+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Au ( 4a ) 49 x+1 / 2 , y , z+1 / 2
0.12500000000000 0.62500000000000 0.62500000000000 Be ( 16e ) 50 x+1 / 2 , − y , − z+1 / 2
0.62500000000000 0.12500000000000 0.62500000000000 Be ( 16e ) 51 −x+1 / 2 , y , − z+1 / 2
0.62500000000000 0.62500000000000 0.12500000000000 Be ( 16e ) 52 −x+1 / 2 , − y , z+1 / 2
0.62500000000000 0.62500000000000 0.62500000000000 Be ( 16e ) 53 y+1 / 2 , z , x+1 / 2
0.25000000000000 0.25000000000000 0.25000000000000 Be ( 4c ) 54 y+1 / 2 , − z , − x+1 / 2
55 −y+1 / 2 , z , − x+1 / 2
Half-Heusler (C1b ): ABC_cF12_216_b_c_a - CIF 56 −y+1 / 2 , − z , x+1 / 2
57 z+1 / 2 , x , y+1 / 2
58 z+1 / 2 , − x , − y+1 / 2
# CIF f i l e
59 −z+1 / 2 , x , − y+1 / 2
60 −z+1 / 2 , − x , y+1 / 2
data_findsym−output
61 y+1 / 2 , x , z+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
62 y+1 / 2 , − x , − z+1 / 2
63 −y+1 / 2 , x , − z+1 / 2
_chemical_name_mineral ’ half−Heusler ’
64 −y+1 / 2 , − x , z+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’Ag As Mg’
65 x+1 / 2 , z , y+1 / 2
66 x+1 / 2 , − z , − y+1 / 2
loop_
67 −x+1 / 2 , z , − y+1 / 2
_publ_author_name
68 −x+1 / 2 , − z , y+1 / 2
’ H. Nowotny ’
69 z+1 / 2 , y , x+1 / 2
’W. S i b e r t ’
70 z+1 / 2 , − y , − x+1 / 2
_journal_name_full
71 −z+1 / 2 , y , − x+1 / 2
;
72 −z+1 / 2 , − y , x+1 / 2
Z e i t s c h r i f t f \ " { u} r Metallkunde
73 x+1 / 2 , y+1 / 2 , z
;
74 x+1 / 2 , − y+1 / 2 , − z
_ j o u r n a l _ v o l u m e 33
75 −x+1 / 2 , y+1 / 2 , − z
_ j o u r n a l _ y e a r 1941
76 −x+1 / 2 , − y+1 / 2 , z
_ j o u r n a l _ p a g e _ f i r s t 391
77 y+1 / 2 , z+1 / 2 , x
_ j o u r n a l _ p a g e _ l a s t 394
78 y+1 / 2 , − z+1 / 2 , − x
_publ_Section_title
79 −y+1 / 2 , z+1 / 2 , − x
;
80 −y+1 / 2 , − z+1 / 2 , x
T e r n \ " { a } r e V a l e n z v e r b i n d u n g e n i n den S y s t e m e n K u p f e r ( S i l b e r ) −A r s e n (
81 z+1 / 2 , x+1 / 2 , y
,→ Antimon , Wismut ) −Magnesium
82 z+1 / 2 , − x+1 / 2 , − y
;
83 −z+1 / 2 , x+1 / 2 , − y
84 −z+1 / 2 , − x+1 / 2 , y
# Found i n P e a r s o n , A l l o y s , p p . 386
85 y+1 / 2 , x+1 / 2 , z
86 y+1 / 2 , − x+1 / 2 , − z
_ a f l o w _ p r o t o ’ ABC_cF12_216_b_c_a ’
87 −y+1 / 2 , x+1 / 2 , − z
_aflow_params ’a ’
88 −y+1 / 2 , − x+1 / 2 , z
_aflow_params_values ’ 6.24 ’
89 x+1 / 2 , z+1 / 2 , y
_ a f l o w _ S t r u k t u r b e r i c h t ’ C1_b ’
90 x+1 / 2 , − z+1 / 2 , − y
_ a f l o w _ P e a r s o n ’ cF12 ’
91 −x+1 / 2 , z+1 / 2 , − y
92 −x+1 / 2 , − z+1 / 2 , y
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " F −4 2 3 "
93 z+1 / 2 , y+1 / 2 , x
_symmetry_space_group_name_H−M " F −4 3 m"
94 z+1 / 2 , − y+1 / 2 , − x
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 216
95 −z+1 / 2 , y+1 / 2 , − x
96 −z+1 / 2 , − y+1 / 2 , x
_cell_length_a 6.24000
_cell_length_b 6.24000
loop_
_cell_length_c 6.24000
_atom_site_label
_cell_angle_alpha 90.00000
_atom_site_type_symbol
_cell_angle_beta 90.00000
_atom_site_symmetry_multiplicity
_cell_angle_gamma 90.00000
_atom_site_Wyckoff_label
_atom_site_fract_x
loop_
_atom_site_fract_y
_space_group_symop_id
_atom_site_fract_z
_space_group_symop_operation_xyz
_atom_site_occupancy
1 x,y,z
Mg1 Mg 4 a 0.00000 0.00000 0.00000 1.00000
2 x ,− y ,− z
Ag1 Ag 4 b 0.50000 0.50000 0.50000 1.00000
3 −x , y , − z
As1 As 4 c 0.25000 0.25000 0.25000 1.00000
4 −x , − y , z
5 y,z,x
6 y ,− z ,− x Half-Heusler (C1b ): ABC_cF12_216_b_c_a - POSCAR
7 −y , z , − x
8 −y , − z , x ABC_cF12_216_b_c_a & a −−p a r a m s= 6 . 2 4 & F(− 4 ) 3m T_d ^ 2 # 216 ( a b c ) & cF12
9 z ,x,y ,→ & C1_b & AgAsMg & H a l f − H e u l s e r & H. Nowotny and W. S i b e r t , Z .
10 z , − x , − y ,→ M e t a l l k d . 33 , 391−394 ( 1941 )
11 −z , x , − y 1.0000000000000000
12 −z , − x , y 0.00000000000000 3.12000000000000 3.12000000000000
13 y , x , z 3.12000000000000 0.00000000000000 3.12000000000000
14 y , − x , − z 3.12000000000000 3.12000000000000 0.00000000000000
15 −y , x , − z Ag As Mg
16 −y , − x , z 1 1 1
17 x , z , y Direct
18 x , − z , − y 0.50000000000000 0.50000000000000 0.50000000000000 Ag ( 4b )
19 −x , z , − y 0.25000000000000 0.25000000000000 0.25000000000000 As ( 4c )
20 −x , − z , y 0.00000000000000 0.00000000000000 0.00000000000000 Mg ( 4a )
21 z , y , x
22 z , − y , − x Zincblende (ZnS, B3): AB_cF8_216_c_a - CIF
23 −z , y , − x
24 −z , − y , x # CIF f i l e
25 x , y+1 / 2 , z+1 / 2
26 x , − y+1 / 2 , − z+1 / 2 data_findsym−output
27 −x , y+1 / 2 , − z+1 / 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
28 −x , − y+1 / 2 , z+1 / 2
29 y , z+1 / 2 , x+1 / 2 _chemical_name_mineral ’ Zincblende , S p h a l e r i t e ’
30 y , − z+1 / 2 , − x+1 / 2 _ c h e m i c a l _ f o r m u l a _ s u m ’ Zn S ’
31 −y , z+1 / 2 , − x+1 / 2
32 −y , − z+1 / 2 , x+1 / 2 loop_
33 z , x+1 / 2 , y+1 / 2 _publ_author_name
34 z , − x+1 / 2 , − y+1 / 2 ’ Brian J . Skinner ’
35 −z , x+1 / 2 , − y+1 / 2 _journal_name_full
36 −z , − x+1 / 2 , y+1 / 2 ;
37 y , x+1 / 2 , z+1 / 2 American M i n e r a l o g i s t
38 y , − x+1 / 2 , − z+1 / 2 ;
39 −y , x+1 / 2 , − z+1 / 2 _ j o u r n a l _ v o l u m e 46
40 −y , − x+1 / 2 , z+1 / 2 _ j o u r n a l _ y e a r 1961
41 x , z+1 / 2 , y+1 / 2 _ j o u r n a l _ p a g e _ f i r s t 1399

766
_ j o u r n a l _ p a g e _ l a s t 1411 78 y+1 / 2 , − z+1 / 2 , − x
_publ_Section_title 79 −y+1 / 2 , z+1 / 2 , − x
; 80 −y+1 / 2 , − z+1 / 2 , x
U n i t − C e l l Edges o f N a t u r a l and S y n t h e t i c S p h a l e r i t e s 81 z+1 / 2 , x+1 / 2 , y
; 82 z+1 / 2 , − x+1 / 2 , − y
83 −z+1 / 2 , x+1 / 2 , − y
# Found i n AMC D a t a b a s e 84 −z+1 / 2 , − x+1 / 2 , y
85 y+1 / 2 , x+1 / 2 , z
_ a f l o w _ p r o t o ’ AB_cF8_216_c_a ’ 86 y+1 / 2 , − x+1 / 2 , − z
_aflow_params ’a ’ 87 −y+1 / 2 , x+1 / 2 , − z
_aflow_params_values ’ 5.4093 ’ 88 −y+1 / 2 , − x+1 / 2 , z
_ a f l o w _ S t r u k t u r b e r i c h t ’B3 ’ 89 x+1 / 2 , z+1 / 2 , y
_ a f l o w _ P e a r s o n ’ cF8 ’ 90 x+1 / 2 , − z+1 / 2 , − y
91 −x+1 / 2 , z+1 / 2 , − y
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " F −4 2 3 " 92 −x+1 / 2 , − z+1 / 2 , y
_symmetry_space_group_name_H−M " F −4 3 m" 93 z+1 / 2 , y+1 / 2 , x
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 216 94 z+1 / 2 , − y+1 / 2 , − x
95 −z+1 / 2 , y+1 / 2 , − x
_cell_length_a 5.40930 96 −z+1 / 2 , − y+1 / 2 , x
_cell_length_b 5.40930
_cell_length_c 5.40930 loop_
_cell_angle_alpha 90.00000 _atom_site_label
_cell_angle_beta 90.00000 _atom_site_type_symbol
_cell_angle_gamma 90.00000 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_ _atom_site_fract_x
_space_group_symop_id _atom_site_fract_y
_space_group_symop_operation_xyz _atom_site_fract_z
1 x,y,z _atom_site_occupancy
2 x ,− y ,− z Zn1 Zn 4 a 0.00000 0.00000 0.00000 1.00000
3 −x , y , − z S1 S 4 c 0.25000 0.25000 0.25000 1.00000
4 −x , − y , z
5 y,z,x Zincblende (ZnS, B3): AB_cF8_216_c_a - POSCAR
6 y ,− z ,− x
7 −y , z , − x
AB_cF8_216_c_a & a −−p a r a m s= 5 . 4 0 9 3 & F(− 4 ) 3m T_d ^ 2 # 216 ( a c ) &
8 −y , − z , x
,→ cF8 & B3 & ZnS ( c u b i c ) & Z i n c b l e n d e / S p h a l e r i t e & B. J . S k i n n e r ,
9 z ,x,y
,→ Am. M i n e r a l . 46 , 1399−1411 ( 1961 )
10 z , − x , − y
1.0000000000000000
11 −z , x , − y
0.00000000000000 2.70465000000000 2.70465000000000
12 −z , − x , y
2.70465000000000 0.00000000000000 2.70465000000000
13 y , x , z
2.70465000000000 2.70465000000000 0.00000000000000
14 y , − x , − z
S Zn
15 −y , x , − z
1 1
16 −y , − x , z
Direct
17 x , z , y
0.25000000000000 0.25000000000000 0.25000000000000 S ( 4c )
18 x , − z , − y
0.00000000000000 0.00000000000000 0.00000000000000 Zn ( 4a )
19 −x , z , − y
20 −x , − z , y
21 z , y , x SiF4 : A4B_cI10_217_c_a - CIF
22 z , − y , − x
23 −z , y , − x # CIF f i l e
24 −z , − y , x
25 x , y+1 / 2 , z+1 / 2 data_findsym−output
26 x , − y+1 / 2 , − z+1 / 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
27 −x , y+1 / 2 , − z+1 / 2
28 −x , − y+1 / 2 , z+1 / 2 _chemical_name_mineral ’ S i l i c o n t e t r a f l u o r i d e ’
29 y , z+1 / 2 , x+1 / 2 _ c h e m i c a l _ f o r m u l a _ s u m ’ S i F4 ’
30 y , − z+1 / 2 , − x+1 / 2
31 −y , z+1 / 2 , − x+1 / 2 loop_
32 −y , − z+1 / 2 , x+1 / 2 _publ_author_name
33 z , x+1 / 2 , y+1 / 2 ’ Maso A t o j i ’
34 z , − x+1 / 2 , − y+1 / 2 ’ W i l l i a m N. Lipscomb ’
35 −z , x+1 / 2 , − y+1 / 2 _journal_name_full
36 −z , − x+1 / 2 , y+1 / 2 ;
37 y , x+1 / 2 , z+1 / 2 Acta C r y s t a l l o g r a p h i c a
38 y , − x+1 / 2 , − z+1 / 2 ;
39 −y , x+1 / 2 , − z+1 / 2 _journal_volume 7
40 −y , − x+1 / 2 , z+1 / 2 _ j o u r n a l _ y e a r 1954
41 x , z+1 / 2 , y+1 / 2 _ j o u r n a l _ p a g e _ f i r s t 597
42 x , − z+1 / 2 , − y+1 / 2 _ j o u r n a l _ p a g e _ l a s t 597
43 −x , z+1 / 2 , − y+1 / 2 _publ_Section_title
44 −x , − z+1 / 2 , y+1 / 2 ;
45 z , y+1 / 2 , x+1 / 2 The s t r u c t u r e o f S i F $ _ 4 $
46 z , − y+1 / 2 , − x+1 / 2 ;
47 −z , y+1 / 2 , − x+1 / 2
48 −z , − y+1 / 2 , x+1 / 2 _ a f l o w _ p r o t o ’ A4B_cI10_217_c_a ’
49 x+1 / 2 , y , z+1 / 2 _ a f l o w _ p a r a m s ’ a , x2 ’
50 x+1 / 2 , − y , − z+1 / 2 _aflow_params_values ’ 5.45858 , 0.165 ’
51 −x+1 / 2 , y , − z+1 / 2 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
52 −x+1 / 2 , − y , z+1 / 2 _aflow_Pearson ’ cI10 ’
53 y+1 / 2 , z , x+1 / 2
54 y+1 / 2 , − z , − x+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4 2 3 "
55 −y+1 / 2 , z , − x+1 / 2 _symmetry_space_group_name_H−M " I −4 3 m"
56 −y+1 / 2 , − z , x+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 217
57 z+1 / 2 , x , y+1 / 2
58 z+1 / 2 , − x , − y+1 / 2 _cell_length_a 5.45858
59 −z+1 / 2 , x , − y+1 / 2 _cell_length_b 5.45858
60 −z+1 / 2 , − x , y+1 / 2 _cell_length_c 5.45858
61 y+1 / 2 , x , z+1 / 2 _cell_angle_alpha 90.00000
62 y+1 / 2 , − x , − z+1 / 2 _cell_angle_beta 90.00000
63 −y+1 / 2 , x , − z+1 / 2 _cell_angle_gamma 90.00000
64 −y+1 / 2 , − x , z+1 / 2
65 x+1 / 2 , z , y+1 / 2 loop_
66 x+1 / 2 , − z , − y+1 / 2 _space_group_symop_id
67 −x+1 / 2 , z , − y+1 / 2 _space_group_symop_operation_xyz
68 −x+1 / 2 , − z , y+1 / 2 1 x,y,z
69 z+1 / 2 , y , x+1 / 2 2 x ,− y ,− z
70 z+1 / 2 , − y , − x+1 / 2 3 −x , y , − z
71 −z+1 / 2 , y , − x+1 / 2 4 −x , − y , z
72 −z+1 / 2 , − y , x+1 / 2 5 y,z,x
73 x+1 / 2 , y+1 / 2 , z 6 y ,− z ,− x
74 x+1 / 2 , − y+1 / 2 , − z 7 −y , z , − x
75 −x+1 / 2 , y+1 / 2 , − z 8 −y , − z , x
76 −x+1 / 2 , − y+1 / 2 , z 9 z ,x,y
77 y+1 / 2 , z+1 / 2 , x 10 z , − x , − y
11 −z , x , − y

767
12 −z , − x , y _symmetry_space_group_name_H−M " I −4 3 m"
13 y,x,z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 217
14 y ,− x ,− z
15 −y , x , − z _cell_length_a 8.91100
16 −y , − x , z _cell_length_b 8.91100
17 x,z,y _cell_length_c 8.91100
18 x ,− z ,− y _cell_angle_alpha 90.00000
19 −x , z , − y _cell_angle_beta 90.00000
20 −x , − z , y _cell_angle_gamma 90.00000
21 z ,y,x
22 z ,− y ,− x loop_
23 −z , y , − x _space_group_symop_id
24 −z , − y , x _space_group_symop_operation_xyz
25 x+1 / 2 , y+1 / 2 , z+1 / 2 1 x,y,z
26 x+1 / 2 , − y+1 / 2 , − z+1 / 2 2 x ,− y ,− z
27 −x+1 / 2 , y+1 / 2 , − z+1 / 2 3 −x , y , − z
28 −x+1 / 2 , − y+1 / 2 , z+1 / 2 4 −x , − y , z
29 y+1 / 2 , z+1 / 2 , x+1 / 2 5 y,z,x
30 y+1 / 2 , − z+1 / 2 , − x+1 / 2 6 y ,− z ,− x
31 −y+1 / 2 , z+1 / 2 , − x+1 / 2 7 −y , z , − x
32 −y+1 / 2 , − z+1 / 2 , x+1 / 2 8 −y , − z , x
33 z+1 / 2 , x+1 / 2 , y+1 / 2 9 z ,x,y
34 z+1 / 2 , − x+1 / 2 , − y+1 / 2 10 z , − x , − y
35 −z+1 / 2 , x+1 / 2 , − y+1 / 2 11 −z , x , − y
36 −z+1 / 2 , − x+1 / 2 , y+1 / 2 12 −z , − x , y
37 y+1 / 2 , x+1 / 2 , z+1 / 2 13 y , x , z
38 y+1 / 2 , − x+1 / 2 , − z+1 / 2 14 y , − x , − z
39 −y+1 / 2 , x+1 / 2 , − z+1 / 2 15 −y , x , − z
40 −y+1 / 2 , − x+1 / 2 , z+1 / 2 16 −y , − x , z
41 x+1 / 2 , z+1 / 2 , y+1 / 2 17 x , z , y
42 x+1 / 2 , − z+1 / 2 , − y+1 / 2 18 x , − z , − y
43 −x+1 / 2 , z+1 / 2 , − y+1 / 2 19 −x , z , − y
44 −x+1 / 2 , − z+1 / 2 , y+1 / 2 20 −x , − z , y
45 z+1 / 2 , y+1 / 2 , x+1 / 2 21 z , y , x
46 z+1 / 2 , − y+1 / 2 , − x+1 / 2 22 z , − y , − x
47 −z+1 / 2 , y+1 / 2 , − x+1 / 2 23 −z , y , − x
48 −z+1 / 2 , − y+1 / 2 , x+1 / 2 24 −z , − y , x
25 x+1 / 2 , y+1 / 2 , z+1 / 2
loop_ 26 x+1 / 2 , − y+1 / 2 , − z+1 / 2
_atom_site_label 27 −x+1 / 2 , y+1 / 2 , − z+1 / 2
_atom_site_type_symbol 28 −x+1 / 2 , − y+1 / 2 , z+1 / 2
_atom_site_symmetry_multiplicity 29 y+1 / 2 , z+1 / 2 , x+1 / 2
_atom_site_Wyckoff_label 30 y+1 / 2 , − z+1 / 2 , − x+1 / 2
_atom_site_fract_x 31 −y+1 / 2 , z+1 / 2 , − x+1 / 2
_atom_site_fract_y 32 −y+1 / 2 , − z+1 / 2 , x+1 / 2
_atom_site_fract_z 33 z+1 / 2 , x+1 / 2 , y+1 / 2
_atom_site_occupancy 34 z+1 / 2 , − x+1 / 2 , − y+1 / 2
Si1 Si 2 a 0.00000 0.00000 0.00000 1.00000 35 −z+1 / 2 , x+1 / 2 , − y+1 / 2
F1 F 8 c 0.16500 0.16500 0.16500 1.00000 36 −z+1 / 2 , − x+1 / 2 , y+1 / 2
37 y+1 / 2 , x+1 / 2 , z+1 / 2
SiF4 : A4B_cI10_217_c_a - POSCAR 38 y+1 / 2 , − x+1 / 2 , − z+1 / 2
39 −y+1 / 2 , x+1 / 2 , − z+1 / 2
40 −y+1 / 2 , − x+1 / 2 , z+1 / 2
A4B_cI10_217_c_a & a , x2 −−p a r a m s=5 . 4 5 8 5 8 , 0 . 1 6 5 & I (− 4 ) 3m T_d ^ 3 # 217 (
41 x+1 / 2 , z+1 / 2 , y+1 / 2
,→ a c ) & c I 1 0 & & S i F 4 & & M. A t o j i and W. N. Lipscomb , A c t a
42 x+1 / 2 , − z+1 / 2 , − y+1 / 2
,→ C r y s t . 7 , 597 ( 1954 )
43 −x+1 / 2 , z+1 / 2 , − y+1 / 2
1.0000000000000000
44 −x+1 / 2 , − z+1 / 2 , y+1 / 2
−2 . 7 2 9 2 9 2 1 8 0 0 0 0 0 0 2.72929218000000 2.72929218000000
45 z+1 / 2 , y+1 / 2 , x+1 / 2
2 . 7 2 9 2 9 2 1 8 0 0 0 0 0 0 −2 . 7 2 9 2 9 2 1 8 0 0 0 0 0 0 2.72929218000000
46 z+1 / 2 , − y+1 / 2 , − x+1 / 2
2.72929218000000 2 . 7 2 9 2 9 2 1 8 0 0 0 0 0 0 −2 . 7 2 9 2 9 2 1 8 0 0 0 0 0 0
47 −z+1 / 2 , y+1 / 2 , − x+1 / 2
F Si
48 −z+1 / 2 , − y+1 / 2 , x+1 / 2
4 1
Direct
loop_
0.00000000000000 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 3 3 0 0 0 0 0 0 0 0 0 0 0 0 F ( 8c )
_atom_site_label
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 F ( 8c )
_atom_site_type_symbol
−0 . 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.00000000000000 F ( 8c )
_atom_site_symmetry_multiplicity
0.33000000000000 0.33000000000000 0.33000000000000 F ( 8c )
_atom_site_Wyckoff_label
0.00000000000000 0.00000000000000 0.00000000000000 Si ( 2a )
_atom_site_fract_x
_atom_site_fract_y
α-Mn (A12): A_cI58_217_ac2g - CIF _atom_site_fract_z
_atom_site_occupancy
# CIF f i l e Mn1 Mn 2 a 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 8 c 0.31787 0.31787 0.31787 1.00000
data_findsym−output Mn3 Mn 24 g − 0 . 0 8 9 5 8 − 0 . 0 8 9 5 8 0 . 2 8 1 9 4 1.00000
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM Mn4 Mn 24 g 0 . 6 4 2 9 4 0 . 6 4 2 9 4 0 . 0 3 4 5 7 1.00000

_chemical_name_mineral ’ alpha ’
α-Mn (A12): A_cI58_217_ac2g - POSCAR
_ c h e m i c a l _ f o r m u l a _ s u m ’Mn’

loop_ A _ c I5 8 _ 2 17 _ a c 2 g & a , x2 , x3 , z3 , x4 , z4 −−p a r a m s=8 . 9 1 1 , 0 . 3 1 7 8 7 , − 0 . 0 8 9 5 8 ,

_publ_author_name ,→ 0 . 2 8 1 9 4 , 0 . 6 4 2 9 4 , 0 . 0 3 4 5 7 & I (− 4 ) 3m T_d ^ 3 # 217 ( a c g ^ 2 ) & c I 5 8 &
’ J . A. O b e r t e u f f e r ’ ,→ A12 & Mn & a l p h a & J . A. O b e r t e u f f e r and J . A. I b e r s , A c t a
’ James A. I b e r s ’ ,→ C r y s t . B 26 , 1499−1504 ( 1970 )
_journal_name_full 1.0000000000000000
; −4 . 4 5 5 5 0 0 0 0 0 0 0 0 0 0 4.45550000000000 4.45550000000000
Acta C r y s t a l l o g r a p h i c a B 4 . 4 5 5 5 0 0 0 0 0 0 0 0 0 0 −4 . 4 5 5 5 0 0 0 0 0 0 0 0 0 0 4.45550000000000
; 4.45550000000000 4 . 4 5 5 5 0 0 0 0 0 0 0 0 0 0 −4 . 4 5 5 5 0 0 0 0 0 0 0 0 0 0
_ j o u r n a l _ v o l u m e 26 Mn
_ j o u r n a l _ y e a r 1970 29
_ j o u r n a l _ p a g e _ f i r s t 1499 Direct
_ j o u r n a l _ p a g e _ l a s t 1504 0.00000000000000 0.62848000000000 0.80764000000000 Mn ( 24g )
_publ_Section_title 0.00000000000000 0.80764000000000 0.62848000000000 Mn ( 24g )
; 0.17916000000000 0.37152000000000 0.37152000000000 Mn ( 24g )
A r e f i n e m e n t o f t h e a t o m i c and t h e r m a l p a r a m e t e r s o f $ \ a l p h a $ − m a n g a n e s e 0.19236000000000 0.19236000000000 0.82084000000000 Mn ( 24g )
,→ from a s i n g l e c r y s t a l 0.19236000000000 0.82084000000000 0.19236000000000 Mn ( 24g )
; 0.37152000000000 0.17916000000000 0.37152000000000 Mn ( 24g )
0.37152000000000 0.37152000000000 0.17916000000000 Mn ( 24g )
# Found i n Donohue , p p . 191−196 0.62848000000000 0.00000000000000 0.80764000000000 Mn ( 24g )
0.62848000000000 0.80764000000000 0.00000000000000 Mn ( 24g )
_ a f l o w _ p r o t o ’ A_cI58_217_ac2g ’ 0.80764000000000 0.00000000000000 0.62848000000000 Mn ( 24g )
_ a f l o w _ p a r a m s ’ a , x2 , x3 , z3 , x4 , z4 ’ 0.80764000000000 0.62848000000000 0.00000000000000 Mn ( 24g )
_aflow_params_values ’ 8.911 , 0.31787 ,− 0.08958 , 0.28194 , 0.64294 , 0.03457 ’ 0.82084000000000 0.19236000000000 0.19236000000000 Mn ( 24g )
_ a f l o w _ S t r u k t u r b e r i c h t ’ A12 ’ 0.00000000000000 0.32249000000000 0.60837000000000 Mn ( 24g )
_aflow_Pearson ’ cI58 ’ 0.00000000000000 0.60837000000000 0.32249000000000 Mn ( 24g )
0.28588000000000 0.67751000000000 0.67751000000000 Mn ( 24g )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4 2 3 " 0.32249000000000 0.00000000000000 0.60837000000000 Mn ( 24g )

768
 0.32249000000000 0.60837000000000 0.00000000000000 Mn ( 24g ) 40 −y+1 / 2 , − x+1 / 2 , z+1 / 2
0.39163000000000 0.39163000000000 0.71412000000000 Mn ( 24g ) 41 x+1 / 2 , z+1 / 2 , y+1 / 2
0.39163000000000 0.71412000000000 0.39163000000000 Mn ( 24g ) 42 x+1 / 2 , − z+1 / 2 , − y+1 / 2
0.60837000000000 0.00000000000000 0.32249000000000 Mn ( 24g ) 43 −x+1 / 2 , z+1 / 2 , − y+1 / 2
0.60837000000000 0.32249000000000 0.00000000000000 Mn ( 24g ) 44 −x+1 / 2 , − z+1 / 2 , y+1 / 2
0.67751000000000 0.28588000000000 0.67751000000000 Mn ( 24g ) 45 z+1 / 2 , y+1 / 2 , x+1 / 2
0.67751000000000 0.67751000000000 0.28588000000000 Mn ( 24g ) 46 z+1 / 2 , − y+1 / 2 , − x+1 / 2
0.71412000000000 0.39163000000000 0.39163000000000 Mn ( 24g ) 47 −z+1 / 2 , y+1 / 2 , − x+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Mn ( 2a ) 48 −z+1 / 2 , − y+1 / 2 , x+1 / 2
0.00000000000000 0.00000000000000 0.36426000000000 Mn ( 8c )
0.00000000000000 0.36426000000000 0.00000000000000 Mn ( 8c ) loop_
0.36426000000000 0.00000000000000 0.00000000000000 Mn ( 8c ) _atom_site_label
0.63574000000000 0.63574000000000 0.63574000000000 Mn ( 8c ) _atom_site_type_symbol
_atom_site_symmetry_multiplicity
γ-Brass (Cu5 Zn8 ): A5B8_cI52_217_ce_cg - CIF _atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
# CIF f i l e
_atom_site_fract_z
_atom_site_occupancy
data_findsym−output
Cu1 Cu 8 c 0.32774 0.32774 0.32774 1.00000
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Zn1 Zn 8 c 0.10781 0.10781 0.10781 1.00000
Cu2 Cu 12 e 0 . 6 4 4 2 1 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1.00000
_ c h e m i c a l _ n a m e _ m i n e r a l ’ gamma−brass ’
Zn2 Zn 24 g 0 . 6 8 8 4 4 0 . 6 8 8 4 4 0 . 0 3 6 7 4 1.00000
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cu5 Zn8 ’

loop_ γ-Brass (Cu5 Zn8 ): A5B8_cI52_217_ce_cg - POSCAR

_publ_author_name
’ O l i v i e r Gourdon ’ A5B8_cI52_217_ce_cg & a , x1 , x2 , x3 , x4 , z4 −−p a r a m s=8 . 8 6 6 4 , 0 . 3 2 7 7 4 , 0 . 1 0 7 8 1 ,
’ D e l p h i n e Gout ’ ,→ 0 . 6 4 4 2 1 , 0 . 6 8 8 4 4 , 0 . 0 3 6 7 4 & I (− 4 ) 3m T_d ^ 3 # 217 ( c ^ 2eg ) & c I 5 2 &
’ Darrick J . Williams ’ ,→ & Cu5Zn8 & gamma b r a s s & O. Gourdon e t a l . , I n o r g . Chem. 46 ,
’ Thomas P r o f f e n ’ ,→ 251−260 ( 2007 )
’ S a r a Hobbs ’ 1.0000000000000000
’ Gordon J . M i l l e r ’ −4 . 4 3 3 2 0 0 0 0 0 0 0 0 0 0 4.43320000000000 4.43320000000000
_journal_name_full 4 . 4 3 3 2 0 0 0 0 0 0 0 0 0 0 −4 . 4 3 3 2 0 0 0 0 0 0 0 0 0 0 4.43320000000000
; 4.43320000000000 4 . 4 3 3 2 0 0 0 0 0 0 0 0 0 0 −4 . 4 3 3 2 0 0 0 0 0 0 0 0 0 0
Inorganic Chemistry Cu Zn
; 10 16
_ j o u r n a l _ v o l u m e 46 Direct
_ j o u r n a l _ y e a r 2007 0.00000000000000 0.35579000000000 0.35579000000000 Cu ( 12e )
_ j o u r n a l _ p a g e _ f i r s t 251 0.00000000000000 0.64421000000000 0.64421000000000 Cu ( 12e )
_ j o u r n a l _ p a g e _ l a s t 260 0.35579000000000 0.00000000000000 0.35579000000000 Cu ( 12e )
_publ_Section_title 0.35579000000000 0.35579000000000 0.00000000000000 Cu ( 12e )
; 0.64421000000000 0.00000000000000 0.64421000000000 Cu ( 12e )
Atomic D i s t r i b u t i o n s i n t h e $ \ gamma$−Brass S t r u c t u r e o f t h e Cu−Zn 0.64421000000000 0.64421000000000 0.00000000000000 Cu ( 12e )
,→ System : A S t r u c t u r a l and T h e o r e t i c a l S t u d y 0.00000000000000 0.00000000000000 0.34452000000000 Cu ( 8c )
; 0.00000000000000 0.34452000000000 0.00000000000000 Cu ( 8c )
0.34452000000000 0.00000000000000 0.00000000000000 Cu ( 8c )
_ a f l o w _ p r o t o ’ A5B8_cI52_217_ce_cg ’ 0.65548000000000 0.65548000000000 0.65548000000000 Cu ( 8c )
_ a f l o w _ p a r a m s ’ a , x1 , x2 , x3 , x4 , z4 ’ 0.00000000000000 0.27482000000000 0.65170000000000 Zn ( 24g )
_aflow_params_values ’ 8.8664 , 0.32774 , 0.10781 , 0.64421 , 0.68844 , 0.03674 ’ 0.00000000000000 0.65170000000000 0.27482000000000 Zn ( 24g )
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 0.27482000000000 0.00000000000000 0.65170000000000 Zn ( 24g )
_aflow_Pearson ’ cI52 ’ 0.27482000000000 0.65170000000000 0.00000000000000 Zn ( 24g )
0.34830000000000 0.34830000000000 0.62312000000000 Zn ( 24g )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4 2 3 " 0.34830000000000 0.62312000000000 0.34830000000000 Zn ( 24g )
_symmetry_space_group_name_H−M " I −4 3 m" 0.37688000000000 0.72518000000000 0.72518000000000 Zn ( 24g )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 217 0.62312000000000 0.34830000000000 0.34830000000000 Zn ( 24g )
0.65170000000000 0.00000000000000 0.27482000000000 Zn ( 24g )
_cell_length_a 8.86640 0.65170000000000 0.27482000000000 0.00000000000000 Zn ( 24g )
_cell_length_b 8.86640 0.72518000000000 0.37688000000000 0.72518000000000 Zn ( 24g )
_cell_length_c 8.86640 0.72518000000000 0.72518000000000 0.37688000000000 Zn ( 24g )
_cell_angle_alpha 90.00000 0.00000000000000 0.00000000000000 0.78438000000000 Zn ( 8c )
_cell_angle_beta 90.00000 0.00000000000000 0.78438000000000 0.00000000000000 Zn ( 8c )
_cell_angle_gamma 90.00000 0.21562000000000 0.21562000000000 0.21562000000000 Zn ( 8c )
0.78438000000000 0.00000000000000 0.00000000000000 Zn ( 8c )
loop_
_space_group_symop_id High-Pressure cI16 Li: A_cI16_220_c - CIF
_space_group_symop_operation_xyz
1 x,y,z # CIF f i l e
2 x ,− y ,− z
3 −x , y , − z data_findsym−output
4 −x , − y , z _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
5 y,z,x
6 y ,− z ,− x _ c h e m i c a l _ n a m e _ m i n e r a l ’ High p r e s s u r e ( 3 8 . 9 GPa ) p h a s e o f l i t h i u m ’
7 −y , z , − x _ c h e m i c a l _ f o r m u l a _ s u m ’ Li ’
8 −y , − z , x
9 z ,x,y loop_
10 z , − x , − y _publ_author_name
11 −z , x , − y ’ M. H a n f l a n d ’
12 −z , − x , y ’ K. S y a s s e n ’
13 y , x , z ’ N. E . C h r i s t e n s e n ’
14 y , − x , − z ’ D. L . Novikov ’
15 −y , x , − z _journal_name_full
16 −y , − x , z ;
17 x , z , y Nature
18 x , − z , − y ;
19 −x , z , − y _ j o u r n a l _ v o l u m e 408
20 −x , − z , y _ j o u r n a l _ y e a r 2000
21 z , y , x _ j o u r n a l _ p a g e _ f i r s t 174
22 z , − y , − x _ j o u r n a l _ p a g e _ l a s t 178
23 −z , y , − x _publ_Section_title
24 −z , − y , x ;
25 x+1 / 2 , y+1 / 2 , z+1 / 2 New h i g h − p r e s s u r e p h a s e s o f l i t h i u m
26 x+1 / 2 , − y+1 / 2 , − z+1 / 2 ;
27 −x+1 / 2 , y+1 / 2 , − z+1 / 2
28 −x+1 / 2 , − y+1 / 2 , z+1 / 2 _ a f l o w _ p r o t o ’ A_cI16_220_c ’
29 y+1 / 2 , z+1 / 2 , x+1 / 2 _ a f l o w _ p a r a m s ’ a , x1 ’
30 y+1 / 2 , − z+1 / 2 , − x+1 / 2 _aflow_params_values ’ 5.2716 , 0.049 ’
31 −y+1 / 2 , z+1 / 2 , − x+1 / 2 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
32 −y+1 / 2 , − z+1 / 2 , x+1 / 2 _aflow_Pearson ’ cI16 ’
33 z+1 / 2 , x+1 / 2 , y+1 / 2
34 z+1 / 2 , − x+1 / 2 , − y+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4bd 2c 3 I (− 4 ) 3d "
35 −z+1 / 2 , x+1 / 2 , − y+1 / 2 _symmetry_space_group_name_H−M " I −4 3 d "
36 −z+1 / 2 , − x+1 / 2 , y+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 220
37 y+1 / 2 , x+1 / 2 , z+1 / 2
38 y+1 / 2 , − x+1 / 2 , − z+1 / 2 _cell_length_a 5.27160
39 −y+1 / 2 , x+1 / 2 , − z+1 / 2 _cell_length_b 5.27160

769
_cell_length_c 5.27160 _journal_name_full
_cell_angle_alpha 90.00000 ;
_cell_angle_beta 90.00000 Journal of Nuclear M a t e r i a l s
_cell_angle_gamma 90.00000 ;
_ j o u r n a l _ v o l u m e 34
loop_ _ j o u r n a l _ y e a r 1970
_space_group_symop_id _ j o u r n a l _ p a g e _ f i r s t 281
_space_group_symop_operation_xyz _ j o u r n a l _ p a g e _ l a s t 289
1 x,y,z _publ_Section_title
2 x , − y , − z+1 / 2 ;
3 −x+1 / 2 , y , − z C r y s t a l l o g r a p h i c and m a g n e t i c o r d e r i n g s t u d i e s o f p l u t o n i u m c a r b i d e s
4 −x , − y+1 / 2 , z ,→ u s i n g n e u t r o n d i f f r a c t i o n
5 y,z,x ;
6 y , − z , − x+1 / 2
7 −y+1 / 2 , z , − x # Found i n P e a r s o n â Ă Ź s Handbook , V o l . IV , pp 1993
8 −y , − z+1 / 2 , x
9 z ,x,y _ a f l o w _ p r o t o ’ A3B2_cI40_220_d_c ’
10 z , − x , − y+1 / 2 _ a f l o w _ p a r a m s ’ a , x1 , x2 ’
11 −z+1 / 2 , x , − y _aflow_params_values ’ 8.135 , 0.0492 , 0.2896 ’
12 −z , − x+1 / 2 , y _ a f l o w _ S t r u k t u r b e r i c h t ’ D5_c ’
13 y+1 / 4 , x+1 / 4 , z+1 / 4 _aflow_Pearson ’ cI40 ’
14 y+1 / 4 , − x+3 / 4 , − z+1 / 4
15 −y+1 / 4 , x+1 / 4 , − z+3 / 4 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l " I −4bd 2c 3 I (− 4 ) 3d "
16 −y+3 / 4 , − x+1 / 4 , z+1 / 4 _symmetry_space_group_name_H−M " I −4 3 d "
17 x+1 / 4 , z+1 / 4 , y+1 / 4 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 220
18 x+1 / 4 , − z+3 / 4 , − y+1 / 4
19 −x+1 / 4 , z+1 / 4 , − y+3 / 4 _cell_length_a 8.13500
20 −x+3 / 4 , − z+1 / 4 , y+1 / 4 _cell_length_b 8.13500
21 z+1 / 4 , y+1 / 4 , x+1 / 4 _cell_length_c 8.13500
22 z+1 / 4 , − y+3 / 4 , − x+1 / 4 _cell_angle_alpha 90.00000
23 −z+1 / 4 , y+1 / 4 , − x+3 / 4 _cell_angle_beta 90.00000
24 −z+3 / 4 , − y+1 / 4 , x+1 / 4 _cell_angle_gamma 90.00000
25 x+1 / 2 , y+1 / 2 , z+1 / 2
26 x+1 / 2 , − y+1 / 2 , − z loop_
27 −x , y+1 / 2 , − z+1 / 2 _space_group_symop_id
28 −x+1 / 2 , − y , z+1 / 2 _space_group_symop_operation_xyz
29 y+1 / 2 , z+1 / 2 , x+1 / 2 1 x,y,z
30 y+1 / 2 , − z+1 / 2 , − x 2 x , − y , − z+1 / 2
31 −y , z+1 / 2 , − x+1 / 2 3 −x+1 / 2 , y , − z
32 −y+1 / 2 , − z , x+1 / 2 4 −x , − y+1 / 2 , z
33 z+1 / 2 , x+1 / 2 , y+1 / 2 5 y,z,x
34 z+1 / 2 , − x+1 / 2 , − y 6 y , − z , − x+1 / 2
35 −z , x+1 / 2 , − y+1 / 2 7 −y+1 / 2 , z , − x
36 −z+1 / 2 , − x , y+1 / 2 8 −y , − z+1 / 2 , x
37 y+3 / 4 , x+3 / 4 , z+3 / 4 9 z ,x,y
38 y+3 / 4 , − x+1 / 4 , − z+3 / 4 10 z , − x , − y+1 / 2
39 −y+3 / 4 , x+3 / 4 , − z+1 / 4 11 −z+1 / 2 , x , − y
40 −y+1 / 4 , − x+3 / 4 , z+3 / 4 12 −z , − x+1 / 2 , y
41 x+3 / 4 , z+3 / 4 , y+3 / 4 13 y+1 / 4 , x+1 / 4 , z+1 / 4
42 x+3 / 4 , − z+1 / 4 , − y+3 / 4 14 y+1 / 4 , − x+3 / 4 , − z+1 / 4
43 −x+3 / 4 , z+3 / 4 , − y+1 / 4 15 −y+1 / 4 , x+1 / 4 , − z+3 / 4
44 −x+1 / 4 , − z+3 / 4 , y+3 / 4 16 −y+3 / 4 , − x+1 / 4 , z+1 / 4
45 z+3 / 4 , y+3 / 4 , x+3 / 4 17 x+1 / 4 , z+1 / 4 , y+1 / 4
46 z+3 / 4 , − y+1 / 4 , − x+3 / 4 18 x+1 / 4 , − z+3 / 4 , − y+1 / 4
47 −z+3 / 4 , y+3 / 4 , − x+1 / 4 19 −x+1 / 4 , z+1 / 4 , − y+3 / 4
48 −z+1 / 4 , − y+3 / 4 , x+3 / 4 20 −x+3 / 4 , − z+1 / 4 , y+1 / 4
21 z+1 / 4 , y+1 / 4 , x+1 / 4
loop_ 22 z+1 / 4 , − y+3 / 4 , − x+1 / 4
_atom_site_label 23 −z+1 / 4 , y+1 / 4 , − x+3 / 4
_atom_site_type_symbol 24 −z+3 / 4 , − y+1 / 4 , x+1 / 4
_atom_site_symmetry_multiplicity 25 x+1 / 2 , y+1 / 2 , z+1 / 2
_atom_site_Wyckoff_label 26 x+1 / 2 , − y+1 / 2 , − z
_atom_site_fract_x 27 −x , y+1 / 2 , − z+1 / 2
_atom_site_fract_y 28 −x+1 / 2 , − y , z+1 / 2
_atom_site_fract_z 29 y+1 / 2 , z+1 / 2 , x+1 / 2
_atom_site_occupancy 30 y+1 / 2 , − z+1 / 2 , − x
L i 1 L i 16 c 0 . 0 4 9 0 0 0 . 0 4 9 0 0 0 . 0 4 9 0 0 1 . 0 0 0 0 0 31 −y , z+1 / 2 , − x+1 / 2
32 −y+1 / 2 , − z , x+1 / 2
High-Pressure cI16 Li: A_cI16_220_c - POSCAR 33 z+1 / 2 , x+1 / 2 , y+1 / 2
34 z+1 / 2 , − x+1 / 2 , − y
A_cI16_220_c & a , x1 −−p a r a m s=5 . 2 7 1 6 , 0 . 0 4 9 & I (− 4 ) 3d T_d ^ 6 # 220 ( c ) & 35 −z , x+1 / 2 , − y+1 / 2
,→ c I 1 6 & & L i & 3 8 . 9 GPa & M. H a n f l a n d , K. S y a s s e n , N. E . 36 −z+1 / 2 , − x , y+1 / 2
,→ C h r i s t e n s e n and D. L . Novikov , N a t u r e 408 , 174−178 ( 2000 ) 37 y+3 / 4 , x+3 / 4 , z+3 / 4
1.0000000000000000 38 y+3 / 4 , − x+1 / 4 , − z+3 / 4
−2 . 6 3 5 8 0 0 0 0 0 0 0 0 0 0 2.63580000000000 2.63580000000000 39 −y+3 / 4 , x+3 / 4 , − z+1 / 4
2 . 6 3 5 8 0 0 0 0 0 0 0 0 0 0 −2 . 6 3 5 8 0 0 0 0 0 0 0 0 0 0 2.63580000000000 40 −y+1 / 4 , − x+3 / 4 , z+3 / 4
2.63580000000000 2 . 6 3 5 8 0 0 0 0 0 0 0 0 0 0 −2 . 6 3 5 8 0 0 0 0 0 0 0 0 0 0 41 x+3 / 4 , z+3 / 4 , y+3 / 4
Li 42 x+3 / 4 , − z+1 / 4 , − y+3 / 4
8 43 −x+3 / 4 , z+3 / 4 , − y+1 / 4
Direct 44 −x+1 / 4 , − z+3 / 4 , y+3 / 4
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Li ( 16c ) 45 z+3 / 4 , y+3 / 4 , x+3 / 4
0.00000000000000 0.40200000000000 0.50000000000000 Li ( 16c ) 46 z+3 / 4 , − y+1 / 4 , − x+3 / 4
0.09800000000000 0.09800000000000 0.09800000000000 Li ( 16c ) 47 −z+3 / 4 , y+3 / 4 , − x+1 / 4
−0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.00000000000000 Li ( 16c ) 48 −z+1 / 4 , − y+3 / 4 , x+3 / 4
0.40200000000000 0.50000000000000 0.00000000000000 Li ( 16c )
0.50000000000000 0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 9 8 0 0 0 0 0 0 0 0 0 0 0 Li ( 16c ) loop_
0.50000000000000 0.00000000000000 0.40200000000000 Li ( 16c ) _atom_site_label
0.59800000000000 0.59800000000000 0.59800000000000 Li ( 16c ) _atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
Pu2 C3 (D5c ): A3B2_cI40_220_d_c - CIF _atom_site_fract_x
_atom_site_fract_y
# CIF f i l e _atom_site_fract_z
_atom_site_occupancy
data_findsym−output Pu1 Pu 16 c 0 . 0 4 9 2 0 0 . 0 4 9 2 0 0 . 0 4 9 2 0 1 . 0 0 0 0 0
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM C1 C 24 d 0 . 2 8 9 6 0 0 . 0 0 0 0 0 0 . 2 5 0 0 0 1 . 0 0 0 0 0

_chemical_name_mineral ’ Plutonium carbide ’

Pu2 C3 (D5c ): A3B2_cI40_220_d_c - POSCAR
_ c h e m i c a l _ f o r m u l a _ s u m ’ Pu2 C3 ’

loop_ A3B2_cI40_220_d_c & a , x1 , x2 −−p a r a m s=8 . 1 3 5 , 0 . 0 4 9 2 , 0 . 2 8 9 6 & I (− 4 ) 3d T_d

_publ_author_name ,→ ^ 6 # 220 ( cd ) & c I 4 0 & D5_c & Pu2C3 & & J . L . Green , G . P . Arnold ,
’ J . L . Green ’ ,→ J . A . L e a r y and N.G. Nereson , J . N u c l . M a t e r . 34 , 281−289 ( 1970
’ G. P . Arnold ’ ,→ )
’ J . A. Leary ’ 1.0000000000000000
’ N. G. Nereson ’ −4 . 0 6 7 5 0 0 0 0 0 0 0 0 0 0 4.06750000000000 4.06750000000000

770
 4.06750000000000 −4 . 0 6 7 5 0 0 0 0 0 0 0 0 0 0 4.06750000000000 31 y ,− z , x
4.06750000000000 4.06750000000000 −4 . 0 6 7 5 0 0 0 0 0 0 0 0 0 0 32 y , z ,− x
C Pu 33 −z , − x , − y
12 8 34 −z , x , y
Direct 35 z ,− x , y
−0 . 0 3 9 6 0 0 0 0 0 0 0 0 0 0 0.21040000000000 0.75000000000000 C ( 24d ) 36 z , x ,− y
0.03960000000000 0.75000000000000 0.78960000000000 C ( 24d ) 37 y,x,z
0.21040000000000 0.75000000000000 −0 . 0 3 9 6 0 0 0 0 0 0 0 0 0 0 C ( 24d ) 38 y ,− x ,− z
0.25000000000000 0.53960000000000 0.28960000000000 C ( 24d ) 39 −y , x , − z
0.25000000000000 0.71040000000000 0.46040000000000 C ( 24d ) 40 −y , − x , z
0.28960000000000 0.25000000000000 0.53960000000000 C ( 24d ) 41 x,z,y
0.46040000000000 0.25000000000000 0.71040000000000 C ( 24d ) 42 x ,− z ,− y
0.53960000000000 0.28960000000000 0.25000000000000 C ( 24d ) 43 −x , z , − y
0.71040000000000 0.46040000000000 0.25000000000000 C ( 24d ) 44 −x , − z , y
0.75000000000000 −0 . 0 3 9 6 0 0 0 0 0 0 0 0 0 0 0.21040000000000 C ( 24d ) 45 z ,y,x
0.75000000000000 0.78960000000000 0.03960000000000 C ( 24d ) 46 z ,− y ,− x
0.78960000000000 0.03960000000000 0.75000000000000 C ( 24d ) 47 −z , y , − x
0.00000000000000 −0 . 0 9 8 4 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Pu ( 16c ) 48 −z , − y , x
0.00000000000000 0.40160000000000 0.50000000000000 Pu ( 16c )
0.09840000000000 0.09840000000000 0.09840000000000 Pu ( 16c ) loop_
−0 . 0 9 8 4 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.00000000000000 Pu ( 16c ) _atom_site_label
0.40160000000000 0.50000000000000 0.00000000000000 Pu ( 16c ) _atom_site_type_symbol
0.50000000000000 0.00000000000000 −0 . 0 9 8 4 0 0 0 0 0 0 0 0 0 0 Pu ( 16c ) _atom_site_symmetry_multiplicity
0.50000000000000 0.00000000000000 0.40160000000000 Pu ( 16c ) _atom_site_Wyckoff_label
0.59840000000000 0.59840000000000 0.59840000000000 Pu ( 16c ) _atom_site_fract_x
_atom_site_fract_y
CsCl (B2): AB_cP2_221_b_a - CIF _atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 1 a 0.00000 0.00000 0.00000 1.00000
# CIF f i l e
Cl1 Cl 1 b 0.50000 0.50000 0.50000 1.00000
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM CsCl (B2): AB_cP2_221_b_a - POSCAR

_chemical_name_mineral ’ ’ AB_cP2_221_b_a & a −−p a r a m s= 4 . 0 7 9 2 5 & Pm(− 3 )m O_h^ 1 # 221 ( ab ) & cP2 &
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cs Cl ’ ,→ B2 & CsCl & & V. Ganesan and K. S . G i r i r a j a n , Parmana −−
,→ J o u r n a l o f P h y s i c s 27 , 469−474 ( 1986 )
loop_ 1.0000000000000000
_publ_author_name 4.07925000000000 0.00000000000000 0.00000000000000
’ V. Ganesan ’ 0.00000000000000 4.07925000000000 0.00000000000000
’ K. S . G i r i r a j a n ’ 0.00000000000000 0.00000000000000 4.07925000000000
_journal_name_full Cl Cs
; 1 1
Paramana −− J o u r n a l o f P h y s i c s Direct
; 0.50000000000000 0.50000000000000 0.50000000000000 Cl ( 1b )
_ j o u r n a l _ v o l u m e 27 0.00000000000000 0.00000000000000 0.00000000000000 Cs ( 1a )
_ j o u r n a l _ y e a r 1986
_ j o u r n a l _ p a g e _ f i r s t 469 NbO: AB_cP6_221_c_d - CIF
_ j o u r n a l _ p a g e _ l a s t 474
_publ_Section_title # CIF f i l e
;
L a t t i c e p a r a m e t e r and t h e r m a l e x p a n s i o n o f CsCl and CsBr by x−ray data_findsym−output
,→ powder d i f f r a c t i o n . I . T h e r m a l e x p a n s i o n o f CsCl from room _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
,→ t e m p e r a t u r e t o 90$ ^ { \ c i r c } $ K
; _chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’Nb O’
_ a f l o w _ p r o t o ’ AB_cP2_221_b_a ’
_aflow_params ’a ’ loop_
_aflow_params_values ’ 4.07925 ’ _publ_author_name
_ a f l o w _ S t r u k t u r b e r i c h t ’B2 ’ ’ A. L . Bowman ’
_ a f l o w _ P e a r s o n ’ cP2 ’ ’ T . C. W a l l a c e ’
’ J . L. Yarnell ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 " ’ R. G. Wenzel ’
_symmetry_space_group_name_H−M " P m −3 m" _journal_name_full
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221 ;
Acta C r y s t a l l o g r a p h i c a
_cell_length_a 4.07925 ;
_cell_length_b 4.07925 _ j o u r n a l _ v o l u m e 21
_cell_length_c 4.07925 _ j o u r n a l _ y e a r 1966
_cell_angle_alpha 90.00000 _ j o u r n a l _ p a g e _ f i r s t 843
_cell_angle_beta 90.00000 _ j o u r n a l _ p a g e _ l a s t 843
_cell_angle_gamma 90.00000 _publ_Section_title
;
loop_ The c r y s t a l s t r u c t u r e o f n i o b i u m monoxide
_space_group_symop_id ;
_space_group_symop_operation_xyz
1 x,y,z # Found i n P e a r s o n ’ s Handbook , V o l . IV , p p . 4535
2 x ,− y ,− z
3 −x , y , − z _ a f l o w _ p r o t o ’ AB_cP6_221_c_d ’
4 −x , − y , z _aflow_params ’a ’
5 y,z,x _aflow_params_values ’ 4.2101 ’
6 y ,− z ,− x _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
7 −y , z , − x _ a f l o w _ P e a r s o n ’ cP6 ’
8 −y , − z , x
9 z ,x,y _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 "
10 z , − x , − y _symmetry_space_group_name_H−M " P m −3 m"
11 −z , x , − y _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221
12 −z , − x , y
13 −y , − x , − z _cell_length_a 4.21010
14 −y , x , z _cell_length_b 4.21010
15 y , − x , z _cell_length_c 4.21010
16 y , x , − z _cell_angle_alpha 90.00000
17 −x , − z , − y _cell_angle_beta 90.00000
18 −x , z , y _cell_angle_gamma 90.00000
19 x , − z , y
20 x , z , − y loop_
21 −z , − y , − x _space_group_symop_id
22 −z , y , x _space_group_symop_operation_xyz
23 z , − y , x 1 x,y,z
24 z , y , − x 2 x ,− y ,− z
25 −x , − y , − z 3 −x , y , − z
26 −x , y , z 4 −x , − y , z
27 x , − y , z 5 y,z,x
28 x , y , − z 6 y ,− z ,− x
29 −y , − z , − x 7 −y , z , − x
30 −y , z , x 8 −y , − z , x

771
9 z ,x,y
10 z , − x , − y _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 "
11 −z , x , − y _symmetry_space_group_name_H−M " P m −3 m"
12 −z , − x , y _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221
13 −y , − x , − z
14 −y , x , z _cell_length_a 3.79500
15 y , − x , z _cell_length_b 3.79500
16 y , x , − z _cell_length_c 3.79500
17 −x , − z , − y _cell_angle_alpha 90.00000
18 −x , z , y _cell_angle_beta 90.00000
19 x , − z , y _cell_angle_gamma 90.00000
20 x , z , − y
21 −z , − y , − x loop_
22 −z , y , x _space_group_symop_id
23 z , − y , x _space_group_symop_operation_xyz
24 z , y , − x 1 x,y,z
25 −x , − y , − z 2 x ,− y ,− z
26 −x , y , z 3 −x , y , − z
27 x , − y , z 4 −x , − y , z
28 x , y , − z 5 y,z,x
29 −y , − z , − x 6 y ,− z ,− x
30 −y , z , x 7 −y , z , − x
31 y , − z , x 8 −y , − z , x
32 y , z , − x 9 z ,x,y
33 −z , − x , − y 10 z , − x , − y
34 −z , x , y 11 −z , x , − y
35 z , − x , y 12 −z , − x , y
36 z , x , − y 13 −y , − x , − z
37 y , x , z 14 −y , x , z
38 y , − x , − z 15 y , − x , z
39 −y , x , − z 16 y , x , − z
40 −y , − x , z 17 −x , − z , − y
41 x , z , y 18 −x , z , y
42 x , − z , − y 19 x , − z , y
43 −x , z , − y 20 x , z , − y
44 −x , − z , y 21 −z , − y , − x
45 z , y , x 22 −z , y , x
46 z , − y , − x 23 z , − y , x
47 −z , y , − x 24 z , y , − x
48 −z , − y , x 25 −x , − y , − z
26 −x , y , z
loop_ 27 x , − y , z
_atom_site_label 28 x , y , − z
_atom_site_type_symbol 29 −y , − z , − x
_atom_site_symmetry_multiplicity 30 −y , z , x
_atom_site_Wyckoff_label 31 y , − z , x
_atom_site_fract_x 32 y , z , − x
_atom_site_fract_y 33 −z , − x , − y
_atom_site_fract_z 34 −z , x , y
_atom_site_occupancy 35 z , − x , y
Nb1 Nb 3 c 0.00000 0.50000 0.50000 1.00000 36 z , x , − y
O1 O 3 d 0.50000 0.00000 0.00000 1.00000 37 y , x , z
38 y , − x , − z
NbO: AB_cP6_221_c_d - POSCAR 39 −y , x , − z
40 −y , − x , z
41 x , z , y
AB_cP6_221_c_d & a −−p a r a m s= 4 . 2 1 0 1 & Pm(− 3 )m O_h^ 1 # 221 ( cd ) & cP6 & &
42 x , − z , − y
,→ NbO & & A. L . Bowman , T . C. W a l l a c e , J . L . Y a r n e l l and R. G.
43 −x , z , − y
,→ Wenzel , A c t a C r y s t . 21 , 843 ( 1966 )
44 −x , − z , y
1.0000000000000000
45 z , y , x
4.21010000000000 0.00000000000000 0.00000000000000
46 z , − y , − x
0.00000000000000 4.21010000000000 0.00000000000000
47 −z , y , − x
0.00000000000000 0.00000000000000 4.21010000000000
48 −z , − y , x
Nb O
3 3
loop_
Direct
_atom_site_label
0.00000000000000 0.50000000000000 0.50000000000000 Nb ( 3c )
_atom_site_type_symbol
0.50000000000000 0.00000000000000 0.50000000000000 Nb ( 3c )
_atom_site_symmetry_multiplicity
0.50000000000000 0.50000000000000 0.00000000000000 Nb ( 3c )
_atom_site_Wyckoff_label
0.00000000000000 0.00000000000000 0.50000000000000 O ( 3d )
_atom_site_fract_x
0.00000000000000 0.50000000000000 0.00000000000000 O ( 3d )
_atom_site_fract_y
0.50000000000000 0.00000000000000 0.00000000000000 O ( 3d )
_atom_site_fract_z
_atom_site_occupancy
Cubic Perovskite (CaTiO3 , E21 ): AB3C_cP5_221_a_c_b - CIF Ca1 Ca 1 a 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 1 b 0.50000 0.50000 0.50000 1.00000
# CIF f i l e O1 O 3 c 0.00000 0.50000 0.50000 1.00000

data_findsym−output Cubic Perovskite (CaTiO3 , E21 ): AB3C_cP5_221_a_c_b - POSCAR

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
AB3C_cP5_221_a_c_b & a −−p a r a m s= 3 . 7 9 5 & Pm(− 3 )m O_h^ 1 # 221 ( a b c ) & cP5
_chemical_name_mineral ’ ( Cubic ) P e r o v s k i t e ’
,→ & E2_1 & CaTiO3 & P e r o v s k i t e & T . B a r t h , N o r s k . G e o l . T i d s s k .
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ca T i O3 ’
,→ 8 , 14−29 ( 1925 )
1.0000000000000000
loop_
3.79500000000000 0.00000000000000 0.00000000000000
_publ_author_name
0.00000000000000 3.79500000000000 0.00000000000000
’ T. Barth ’
0.00000000000000 0.00000000000000 3.79500000000000
_journal_name_full
Ca O Ti
;
1 3 1
Norsk G e o l o g i s k T i d s s k r i f t
Direct
;
0.00000000000000 0.00000000000000 0.00000000000000 Ca ( 1a )
_journal_volume 8
0.00000000000000 0.50000000000000 0.50000000000000 O ( 3c )
_ j o u r n a l _ y e a r 1925
0.50000000000000 0.00000000000000 0.50000000000000 O ( 3c )
_ j o u r n a l _ p a g e _ f i r s t 14
0.50000000000000 0.50000000000000 0.00000000000000 O ( 3c )
_ j o u r n a l _ p a g e _ l a s t 19
0.50000000000000 0.50000000000000 0.50000000000000 Ti ( 1b )
_publ_Section_title
;
Die K r i s t a l l s t r u k t u r von P e r o w s k i t und v e r w a n d t e n V e r b i d u n g e n Model of Austenite (cP32): AB27CD3_cP32_221_a_dij_b_c - CIF
;
# CIF f i l e
# Found i n AMS D a t a b a s e
data_findsym−output
_ a f l o w _ p r o t o ’ AB3C_cP5_221_a_c_b ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_aflow_params ’a ’
_aflow_params_values ’ 3.795 ’ _chemical_name_mineral ’ ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ E2_1 ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Fe27 Mo Ni3 ’
_ a f l o w _ P e a r s o n ’ cP5 ’

772
loop_ ,→ A u s t e n i t i c P h a s e &
_publ_author_name 1.0000000000000000
’ M i c h a e l J . Mehl ’ 7.04000000000000 0.00000000000000 0.00000000000000
_journal_name_full 0.00000000000000 7.04000000000000 0.00000000000000
; 0.00000000000000 0.00000000000000 7.04000000000000
None Cr Fe Mo Ni
; 1 27 1 3
_journal_volume 0 Direct
_ j o u r n a l _ y e a r 2008 0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 1a )
_journal_page_first 0 0.00000000000000 0.24500000000000 0.24500000000000 Fe ( 12i )
_journal_page_last 0 0.00000000000000 0.24500000000000 0.75500000000000 Fe ( 12i )
_publ_Section_title −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.75500000000000 0.24500000000000 Fe ( 12i )
; 0.00000000000000 0.75500000000000 0.75500000000000 Fe ( 12i )
H y p o t h e t i c a l cP32 A u s t e n i t e S t r u c t u r e 0.24500000000000 0.00000000000000 0.24500000000000 Fe ( 12i )
; 0.24500000000000 0.00000000000000 0.75500000000000 Fe ( 12i )
0.24500000000000 0.24500000000000 0.00000000000000 Fe ( 12i )
_ a f l o w _ p r o t o ’ AB27CD3_cP32_221_a_dij_b_c ’ 0.24500000000000 0.75500000000000 0.00000000000000 Fe ( 12i )
_ a f l o w _ p a r a m s ’ a , y5 , y6 ’ 0.75500000000000 0.00000000000000 0.24500000000000 Fe ( 12i )
_aflow_params_values ’ 7.04 , 0.245 , 0.26 ’ 0.75500000000000 0.00000000000000 0.75500000000000 Fe ( 12i )
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 0.75500000000000 0.24500000000000 0.00000000000000 Fe ( 12i )
_ a f l o w _ P e a r s o n ’ cP32 ’ 0.75500000000000 0.75500000000000 0.00000000000000 Fe ( 12i )
0.26000000000000 0.26000000000000 0.50000000000000 Fe ( 12j )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 " 0.26000000000000 0.50000000000000 0.26000000000000 Fe ( 12j )
_symmetry_space_group_name_H−M " P m −3 m" 0.26000000000000 0.50000000000000 0.74000000000000 Fe ( 12j )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221 0.26000000000000 0.74000000000000 0.50000000000000 Fe ( 12j )
0.50000000000000 0.26000000000000 0.26000000000000 Fe ( 12j )
_cell_length_a 7.04000 0.50000000000000 0.26000000000000 0.74000000000000 Fe ( 12j )
_cell_length_b 7.04000 0.50000000000000 0.74000000000000 0.26000000000000 Fe ( 12j )
_cell_length_c 7.04000 0.50000000000000 0.74000000000000 0.74000000000000 Fe ( 12j )
_cell_angle_alpha 90.00000 0.74000000000000 0.26000000000000 0.50000000000000 Fe ( 12j )
_cell_angle_beta 90.00000 0.74000000000000 0.50000000000000 0.26000000000000 Fe ( 12j )
_cell_angle_gamma 90.00000 0.74000000000000 0.50000000000000 0.74000000000000 Fe ( 12j )
0.74000000000000 0.74000000000000 0.50000000000000 Fe ( 12j )
loop_ 0.00000000000000 0.00000000000000 0.50000000000000 Fe ( 3d )
_space_group_symop_id 0.00000000000000 0.50000000000000 0.00000000000000 Fe ( 3d )
_space_group_symop_operation_xyz 0.50000000000000 0.00000000000000 0.00000000000000 Fe ( 3d )
1 x,y,z 0.50000000000000 0.50000000000000 0.50000000000000 Mo ( 1b )
2 x ,− y ,− z 0.00000000000000 0.50000000000000 0.50000000000000 Ni ( 3c )
3 −x , y , − z 0.50000000000000 0.00000000000000 0.50000000000000 Ni ( 3c )
4 −x , − y , z 0.50000000000000 0.50000000000000 0.00000000000000 Ni ( 3c )
5 y,z,x
6 y ,− z ,− x Cu3 Au (L12 ): AB3_cP4_221_a_c - CIF
7 −y , z , − x
8 −y , − z , x
# CIF f i l e
9 z ,x,y
10 z , − x , − y
data_findsym−output
11 −z , x , − y
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
12 −z , − x , y
13 −y , − x , − z
_chemical_name_mineral ’ ’
14 −y , x , z
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cu3 Au ’
15 y , − x , z
16 y , x , − z
loop_
17 −x , − z , − y
_publ_author_name
18 −x , z , y
’ E . A. Owen ’
19 x , − z , y
’ Y. H. Liu ’
20 x , z , − y
_journal_name_full
21 −z , − y , − x
;
22 −z , y , x
P h i l o s o p h i c a l Magazine
23 z , − y , x
;
24 z , y , − x
_ j o u r n a l _ v o l u m e 38
25 −x , − y , − z
_ j o u r n a l _ y e a r 1947
26 −x , y , z
_ j o u r n a l _ p a g e _ f i r s t 354
27 x , − y , z
_ j o u r n a l _ p a g e _ l a s t 360
28 x , y , − z
_publ_Section_title
29 −y , − z , − x
;
30 −y , z , x
The T h e r m a l E x p a n s i o n o f t h e Gold−Copper A l l o y AuCu$_3$
31 y , − z , x
;
32 y , z , − x
33 −z , − x , − y
# Found i n P e a r s o n ’ s Handbook , V o l . 1 , p p . 1273
34 −z , x , y
35 z , − x , y
_ a f l o w _ p r o t o ’ AB3_cP4_221_a_c ’
36 z , x , − y
_aflow_params ’a ’
37 y , x , z
_aflow_params_values ’ 3.7402 ’
38 y , − x , − z
_ a f l o w _ S t r u k t u r b e r i c h t ’ L1_2 ’
39 −y , x , − z
_ a f l o w _ P e a r s o n ’ cP4 ’
40 −y , − x , z
41 x , z , y
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 "
42 x , − z , − y
_symmetry_space_group_name_H−M " P m −3 m"
43 −x , z , − y
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221
44 −x , − z , y
45 z , y , x
_cell_length_a 3.74020
46 z , − y , − x
_cell_length_b 3.74020
47 −z , y , − x
_cell_length_c 3.74020
48 −z , − y , x
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
loop_
_cell_angle_gamma 90.00000
_atom_site_label
_atom_site_type_symbol
loop_
_atom_site_symmetry_multiplicity
_space_group_symop_id
_atom_site_Wyckoff_label
_space_group_symop_operation_xyz
_atom_site_fract_x
1 x,y,z
_atom_site_fract_y
2 x ,− y ,− z
_atom_site_fract_z
3 −x , y , − z
_atom_site_occupancy
4 −x , − y , z
Cr1 Cr 1 a 0.00000 0.00000 0.00000 1.00000
5 y,z,x
Mo1 Mo 1 b 0.50000 0.50000 0.50000 1.00000
6 y ,− z ,− x
Ni1 Ni 3 c 0.00000 0.50000 0.50000 1.00000
7 −y , z , − x
Fe1 Fe 3 d 0.50000 0.00000 0.00000 1.00000
8 −y , − z , x
Fe2 Fe 12 i 0 . 0 0 0 0 0 0 . 2 4 5 0 0 0 . 2 4 5 0 0 1.00000
9 z ,x,y
Fe3 Fe 12 j 0 . 5 0 0 0 0 0 . 2 6 0 0 0 0 . 2 6 0 0 0 1.00000
10 z , − x , − y
11 −z , x , − y
Model of Austenite (cP32): AB27CD3_cP32_221_a_dij_b_c - POSCAR 12 −z , − x , y
13 −y , − x , − z
AB27CD3_cP32_221_a_dij_b_c & a , y5 , y6 −−p a r a m s=7 . 0 4 , 0 . 2 4 5 , 0 . 2 6 & Pm(− 3 )m 14 −y , x , z
,→ O_h^ 1 # 221 ( a b c d i j ) & cP32 & & CrFe27MoNi3 & H y p o t h e t i c a l 15 y , − x , z

773
16 y , x ,− z _ c e l l _ a n g l e _ a l p h a 90.00000
17 −x , − z , − y _ c e l l _ a n g l e _ b e t a 90.00000
18 −x , z , y _cell_angle_gamma 90.00000
19 x ,− z , y
20 x , z ,− y loop_
21 −z , − y , − x _space_group_symop_id
22 −z , y , x _space_group_symop_operation_xyz
23 z ,− y , x 1 x,y,z
24 z , y ,− x 2 x ,− y ,− z
25 −x , − y , − z 3 −x , y , − z
26 −x , y , z 4 −x , − y , z
27 x ,− y , z 5 y,z,x
28 x , y ,− z 6 y ,− z ,− x
29 −y , − z , − x 7 −y , z , − x
30 −y , z , x 8 −y , − z , x
31 y ,− z , x 9 z ,x,y
32 y , z ,− x 10 z , − x , − y
33 −z , − x , − y 11 −z , x , − y
34 −z , x , y 12 −z , − x , y
35 z ,− x , y 13 −y , − x , − z
36 z , x ,− y 14 −y , x , z
37 y,x,z 15 y , − x , z
38 y ,− x ,− z 16 y , x , − z
39 −y , x , − z 17 −x , − z , − y
40 −y , − x , z 18 −x , z , y
41 x,z,y 19 x , − z , y
42 x ,− z ,− y 20 x , z , − y
43 −x , z , − y 21 −z , − y , − x
44 −x , − z , y 22 −z , y , x
45 z ,y,x 23 z , − y , x
46 z ,− y ,− x 24 z , y , − x
47 −z , y , − x 25 −x , − y , − z
48 −z , − y , x 26 −x , y , z
27 x , − y , z
loop_ 28 x , y , − z
_atom_site_label 29 −y , − z , − x
_atom_site_type_symbol 30 −y , z , x
_atom_site_symmetry_multiplicity 31 y , − z , x
_atom_site_Wyckoff_label 32 y , z , − x
_atom_site_fract_x 33 −z , − x , − y
_atom_site_fract_y 34 −z , x , y
_atom_site_fract_z 35 z , − x , y
_atom_site_occupancy 36 z , x , − y
Au1 Au 1 a 0.00000 0.00000 0.00000 1.00000 37 y , x , z
Cu1 Cu 3 c 0.00000 0.50000 0.50000 1.00000 38 y , − x , − z
39 −y , x , − z
Cu3 Au (L12 ): AB3_cP4_221_a_c - POSCAR 40 −y , − x , z
41 x , z , y
42 x , − z , − y
AB3_cP4_221_a_c & a −−p a r a m s= 3 . 7 4 0 2 & Pm(− 3 )m O_h^ 1 # 221 ( a c ) & cP4 &
43 −x , z , − y
,→ L1_2 & Cu3Au & & E . A. Owen and Y. H. Liu , P h i l . Mag. 38 ,
44 −x , − z , y
,→ 354−360 ( 1947 )
45 z , y , x
1.0000000000000000
46 z , − y , − x
3.74020000000000 0.00000000000000 0.00000000000000
47 −z , y , − x
0.00000000000000 3.74020000000000 0.00000000000000
48 −z , − y , x
0.00000000000000 0.00000000000000 3.74020000000000
Au Cu
loop_
1 3
_atom_site_label
Direct
_atom_site_type_symbol
0.00000000000000 0.00000000000000 0.00000000000000 Au ( 1a )
_atom_site_symmetry_multiplicity
0.00000000000000 0.50000000000000 0.50000000000000 Cu ( 3c )
_atom_site_Wyckoff_label
0.50000000000000 0.00000000000000 0.50000000000000 Cu ( 3c )
_atom_site_fract_x
0.50000000000000 0.50000000000000 0.00000000000000 Cu ( 3c )
_atom_site_fract_y
_atom_site_fract_z
α-Po (Ah ): A_cP1_221_a - CIF _atom_site_occupancy
Po1 Po 1 a 0.00000 0.00000 0.00000 1.00000
# CIF f i l e
α-Po (Ah ): A_cP1_221_a - POSCAR
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
A_cP1_221_a & a −−p a r a m s= 3 . 3 4 & Pm(− 3 )m O_h^ 1 # 221 ( a ) & cP1 & A_h &
,→ Po & a l p h a & W. H. Beamer and C. R. Maxwell , J . Chem. P h y s i c s
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a Po ’
,→ 14 , 569 ( 1946 )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Po ’
1.0000000000000000
3.34000000000000 0.00000000000000 0.00000000000000
loop_
0.00000000000000 3.34000000000000 0.00000000000000
_publ_author_name
0.00000000000000 0.00000000000000 3.34000000000000
’ W i l l i a m H. Beamer ’
Po
’ C h a r l e s R. Maxwell ’
1
_journal_name_full
Direct
;
0.00000000000000 0.00000000000000 0.00000000000000 Po ( 1a )
J o u r n a l of Chemical P h y s i c s
;
_ j o u r n a l _ v o l u m e 14 BaHg11 (D2e ): AB11_cP36_221_c_agij - CIF
_ j o u r n a l _ y e a r 1946
_ j o u r n a l _ p a g e _ f i r s t 569 # CIF f i l e
_ j o u r n a l _ p a g e _ l a s t 569
_publ_Section_title data_findsym−output
; _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
The C r y s t a l S t r u c t u r e o f P o l o n i u m
; _chemical_name_mineral ’ ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ba Hg11 ’
# Found i n Donohue , p p . 390−391
loop_
_ a f l o w _ p r o t o ’ A_cP1_221_a ’ _publ_author_name
_aflow_params ’a ’ ’ G. P e y r o n e l ’
_aflow_params_values ’ 3.34 ’ _journal_name_full
_ a f l o w _ S t r u k t u r b e r i c h t ’ A_h ’ ;
_ a f l o w _ P e a r s o n ’ cP1 ’ G a z z e t t a Chimica I t a l i a n a
;
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 " _ j o u r n a l _ v o l u m e 82
_symmetry_space_group_name_H−M " P m −3 m" _ j o u r n a l _ y e a r 1952
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221 _ j o u r n a l _ p a g e _ f i r s t 679
_ j o u r n a l _ p a g e _ l a s t 690
_cell_length_a 3.34000 _publ_Section_title
_cell_length_b 3.34000 ;
_cell_length_c 3.34000 S t r u t t u r a d e l l a f a s e BaHg$_{ 11 } $

774
; 0.00000000000000 0.22500000000000 0.77500000000000 Hg ( 12i )
0.00000000000000 0.77500000000000 0.22500000000000 Hg ( 12i )
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs / 0.00000000000000 0.77500000000000 0.77500000000000 Hg ( 12i )
,→ s d _ 1 2 5 1 1 3 5 0.22500000000000 0.00000000000000 0.22500000000000 Hg ( 12i )
0.22500000000000 0.00000000000000 0.77500000000000 Hg ( 12i )
_ a f l o w _ p r o t o ’ AB11_cP36_221_c_agij ’ 0.22500000000000 0.22500000000000 0.00000000000000 Hg ( 12i )
_ a f l o w _ p a r a m s ’ a , x3 , y4 , y5 ’ 0.22500000000000 0.77500000000000 0.00000000000000 Hg ( 12i )
_aflow_params_values ’ 9.6 , 0.345 , 0.225 , 0.115 ’ 0.77500000000000 0.00000000000000 0.22500000000000 Hg ( 12i )
_ a f l o w _ S t r u k t u r b e r i c h t ’ D2_e ’ 0.77500000000000 0.00000000000000 0.77500000000000 Hg ( 12i )
_ a f l o w _ P e a r s o n ’ cP36 ’ 0.77500000000000 0.22500000000000 0.00000000000000 Hg ( 12i )
0.77500000000000 0.77500000000000 0.00000000000000 Hg ( 12i )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 " 0.11500000000000 0.11500000000000 0.50000000000000 Hg ( 12j )
_symmetry_space_group_name_H−M " P m −3 m" 0.11500000000000 0.50000000000000 0.11500000000000 Hg ( 12j )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221 0.11500000000000 0.50000000000000 0.88500000000000 Hg ( 12j )
0.11500000000000 0.88500000000000 0.50000000000000 Hg ( 12j )
_cell_length_a 9.60000 0.50000000000000 0.11500000000000 0.11500000000000 Hg ( 12j )
_cell_length_b 9.60000 0.50000000000000 0.11500000000000 0.88500000000000 Hg ( 12j )
_cell_length_c 9.60000 0.50000000000000 0.88500000000000 0.11500000000000 Hg ( 12j )
_cell_angle_alpha 90.00000 0.50000000000000 0.88500000000000 0.88500000000000 Hg ( 12j )
_cell_angle_beta 90.00000 0.88500000000000 0.11500000000000 0.50000000000000 Hg ( 12j )
_cell_angle_gamma 90.00000 0.88500000000000 0.50000000000000 0.11500000000000 Hg ( 12j )
0.88500000000000 0.50000000000000 0.88500000000000 Hg ( 12j )
loop_ 0.88500000000000 0.88500000000000 0.50000000000000 Hg ( 12j )
_space_group_symop_id 0.00000000000000 0.00000000000000 0.00000000000000 Hg ( 1a )
_space_group_symop_operation_xyz 0.34500000000000 0.34500000000000 0.34500000000000 Hg ( 8g )
1 x,y,z 0.34500000000000 0.34500000000000 0.65500000000000 Hg ( 8g )
2 x ,− y ,− z 0.34500000000000 0.65500000000000 0.34500000000000 Hg ( 8g )
3 −x , y , − z 0.34500000000000 0.65500000000000 0.65500000000000 Hg ( 8g )
4 −x , − y , z 0.65500000000000 0.34500000000000 0.34500000000000 Hg ( 8g )
5 y,z,x 0.65500000000000 0.34500000000000 0.65500000000000 Hg ( 8g )
6 y ,− z ,− x 0.65500000000000 0.65500000000000 0.34500000000000 Hg ( 8g )
7 −y , z , − x 0.65500000000000 0.65500000000000 0.65500000000000 Hg ( 8g )
8 −y , − z , x
9 z ,x,y Model of Ferrite (cP16): AB11CD3_cP16_221_a_dg_b_c - CIF
10 z , − x , − y
11 −z , x , − y
# CIF f i l e
12 −z , − x , y
13 −y , − x , − z
data_findsym−output
14 −y , x , z
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
15 y , − x , z
16 y , x , − z
_chemical_name_mineral ’ ’
17 −x , − z , − y
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Fe11 Mo Ni3 ’
18 −x , z , y
19 x , − z , y
loop_
20 x , z , − y
_publ_author_name
21 −z , − y , − x
’ M i c h a e l J . Mehl ’
22 −z , y , x
_journal_name_full
23 z , − y , x
;
24 z , y , − x
None
25 −x , − y , − z
;
26 −x , y , z
_journal_volume 0
27 x , − y , z
_ j o u r n a l _ y e a r 2008
28 x , y , − z
_journal_page_first 0
29 −y , − z , − x
_journal_page_last 0
30 −y , z , x
_publ_Section_title
31 y , − z , x
;
32 y , z , − x
H y p o t h e t i c a l cP16 A u s t e n i t e S t r u c t u r e
33 −z , − x , − y
;
34 −z , x , y
35 z , − x , y
_ a f l o w _ p r o t o ’ AB11CD3_cP16_221_a_dg_b_c ’
36 z , x , − y
_ a f l o w _ p a r a m s ’ a , x5 ’
37 y , x , z
_aflow_params_values ’ 5.74 , 0.245 ’
38 y , − x , − z
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
39 −y , x , − z
_ a f l o w _ P e a r s o n ’ cP16 ’
40 −y , − x , z
41 x , z , y
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 "
42 x , − z , − y
_symmetry_space_group_name_H−M " P m −3 m"
43 −x , z , − y
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221
44 −x , − z , y
45 z , y , x
_cell_length_a 5.74000
46 z , − y , − x
_cell_length_b 5.74000
47 −z , y , − x
_cell_length_c 5.74000
48 −z , − y , x
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
loop_
_cell_angle_gamma 90.00000
_atom_site_label
_atom_site_type_symbol
loop_
_atom_site_symmetry_multiplicity
_space_group_symop_id
_atom_site_Wyckoff_label
_space_group_symop_operation_xyz
_atom_site_fract_x
1 x,y,z
_atom_site_fract_y
2 x ,− y ,− z
_atom_site_fract_z
3 −x , y , − z
_atom_site_occupancy
4 −x , − y , z
Hg1 Hg 1 a 0.00000 0.00000 0.00000 1.00000
5 y,z,x
Ba1 Ba 3 c 0.00000 0.50000 0.50000 1.00000
6 y ,− z ,− x
Hg2 Hg 8 g 0.34500 0.34500 0.34500 1.00000
7 −y , z , − x
Hg3 Hg 12 i 0 . 0 0 0 0 0 0 . 2 2 5 0 0 0 . 2 2 5 0 0 1.00000
8 −y , − z , x
Hg4 Hg 12 j 0 . 5 0 0 0 0 0 . 1 1 5 0 0 0 . 1 1 5 0 0 1.00000
9 z ,x,y
10 z , − x , − y
BaHg11 (D2e ): AB11_cP36_221_c_agij - POSCAR 11 −z , x , − y
12 −z , − x , y
A B 1 1 _ c P 3 6 _ 2 2 1 _ c _ a g i j & a , x3 , y4 , y5 −−p a r a m s=9 . 6 , 0 . 3 4 5 , 0 . 2 2 5 , 0 . 1 1 5 & Pm(− 3 13 −y , − x , − z
,→ )m O_h^ 1 # 221 ( a c g i j ) & cP36 & D2_e & BaHg11 & & G. P e y r o n e l , 14 −y , x , z
,→ G a z z . Chim. I t a l . 82 , 679−90 ( 1952 ) 15 y , − x , z
1.0000000000000000 16 y , x , − z
9.60000000000000 0.00000000000000 0.00000000000000 17 −x , − z , − y
0.00000000000000 9.60000000000000 0.00000000000000 18 −x , z , y
0.00000000000000 0.00000000000000 9.60000000000000 19 x , − z , y
Ba Hg 20 x , z , − y
3 33 21 −z , − y , − x
Direct 22 −z , y , x
0.00000000000000 0.50000000000000 0.50000000000000 Ba ( 3c ) 23 z , − y , x
0.50000000000000 0.00000000000000 0.50000000000000 Ba ( 3c ) 24 z , y , − x
0.50000000000000 0.50000000000000 0.00000000000000 Ba ( 3c ) 25 −x , − y , − z
0.00000000000000 0.22500000000000 0.22500000000000 Hg ( 12i ) 26 −x , y , z

775
27 x ,− y , z
28 x , y ,− z _cell_length_a 3.73400
29 −y , − z , − x _cell_length_b 3.73400
30 −y , z , x _cell_length_c 3.73400
31 y ,− z , x _cell_angle_alpha 90.00000
32 y , z ,− x _cell_angle_beta 90.00000
33 −z , − x , − y _cell_angle_gamma 90.00000
34 −z , x , y
35 z ,− x , y loop_
36 z , x ,− y _space_group_symop_id
37 y,x,z _space_group_symop_operation_xyz
38 y ,− x ,− z 1 x,y,z
39 −y , x , − z 2 x ,− y ,− z
40 −y , − x , z 3 −x , y , − z
41 x,z,y 4 −x , − y , z
42 x ,− z ,− y 5 y,z,x
43 −x , z , − y 6 y ,− z ,− x
44 −x , − z , y 7 −y , z , − x
45 z ,y,x 8 −y , − z , x
46 z ,− y ,− x 9 z ,x,y
47 −z , y , − x 10 z , − x , − y
48 −z , − y , x 11 −z , x , − y
12 −z , − x , y
loop_ 13 −y , − x , − z
_atom_site_label 14 −y , x , z
_atom_site_type_symbol 15 y , − x , z
_atom_site_symmetry_multiplicity 16 y , x , − z
_atom_site_Wyckoff_label 17 −x , − z , − y
_atom_site_fract_x 18 −x , z , y
_atom_site_fract_y 19 x , − z , y
_atom_site_fract_z 20 x , z , − y
_atom_site_occupancy 21 −z , − y , − x
Cr1 Cr 1 a 0.00000 0.00000 0.00000 1.00000 22 −z , y , x
Mo1 Mo 1 b 0.50000 0.50000 0.50000 1.00000 23 z , − y , x
Ni1 Ni 3 c 0.00000 0.50000 0.50000 1.00000 24 z , y , − x
Fe1 Fe 3 d 0.50000 0.00000 0.00000 1.00000 25 −x , − y , − z
Fe2 Fe 8 g 0.24500 0.24500 0.24500 1.00000 26 −x , y , z
27 x , − y , z
Model of Ferrite (cP16): AB11CD3_cP16_221_a_dg_b_c - POSCAR 28 x , y , − z
29 −y , − z , − x
30 −y , z , x
AB11CD3_cP16_221_a_dg_b_c & a , x5 −−p a r a m s=5 . 7 4 , 0 . 2 4 5 & Pm(− 3 )m O_h^ 1 #
31 y , − z , x
,→ 221 ( a b c d g ) & cP16 & & CrFe11MoNi3 & H y p o t h e t i c a l F e r r i t i c
32 y , z , − x
,→ P h a s e &
33 −z , − x , − y
1.0000000000000000
34 −z , x , y
5.74000000000000 0.00000000000000 0.00000000000000
35 z , − x , y
0.00000000000000 5.74000000000000 0.00000000000000
36 z , x , − y
0.00000000000000 0.00000000000000 5.74000000000000
37 y , x , z
Cr Fe Mo Ni
38 y , − x , − z
1 11 1 3
39 −y , x , − z
Direct
40 −y , − x , z
0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 1a )
41 x , z , y
0.00000000000000 0.00000000000000 0.50000000000000 Fe ( 3d )
42 x , − z , − y
0.00000000000000 0.50000000000000 0.00000000000000 Fe ( 3d )
43 −x , z , − y
0.50000000000000 0.00000000000000 0.00000000000000 Fe ( 3d )
44 −x , − z , y
0.24500000000000 0.24500000000000 0.24500000000000 Fe ( 8g )
45 z , y , x
0.24500000000000 0.24500000000000 0.75500000000000 Fe ( 8g )
46 z , − y , − x
0.24500000000000 0.75500000000000 0.24500000000000 Fe ( 8g )
47 −z , y , − x
0.24500000000000 0.75500000000000 0.75500000000000 Fe ( 8g )
48 −z , − y , x
0.75500000000000 0.24500000000000 0.24500000000000 Fe ( 8g )
0.75500000000000 0.24500000000000 0.75500000000000 Fe ( 8g )
loop_
0.75500000000000 0.75500000000000 0.24500000000000 Fe ( 8g )
_atom_site_label
0.75500000000000 0.75500000000000 0.75500000000000 Fe ( 8g )
_atom_site_type_symbol
0.50000000000000 0.50000000000000 0.50000000000000 Mo ( 1b )
_atom_site_symmetry_multiplicity
0.00000000000000 0.50000000000000 0.50000000000000 Ni ( 3c )
_atom_site_Wyckoff_label
0.50000000000000 0.00000000000000 0.50000000000000 Ni ( 3c )
_atom_site_fract_x
0.50000000000000 0.50000000000000 0.00000000000000 Ni ( 3c )
_atom_site_fract_y
_atom_site_fract_z
α-ReO3 (D09 ): A3B_cP4_221_d_a - CIF _atom_site_occupancy
Re1 Re 1 a 0.00000 0.00000 0.00000 1.00000
# CIF f i l e O1 O 3 d 0.50000 0.00000 0.00000 1.00000

data_findsym−output α-ReO3 (D09 ): A3B_cP4_221_d_a - POSCAR

_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
A3B_cP4_221_d_a & a −−p a r a m s= 3 . 7 3 4 & Pm(− 3 )m O_h^ 1 # 221 ( ad ) & cP4 &
_ c h e m i c a l _ n a m e _ m i n e r a l ’ a l p h a Rhenium t r i o x i d e ’
,→ D0_9 & ReO3 & & K. M e i s e l , ZAAC 207 , 121−128 ( 1932 )
_ c h e m i c a l _ f o r m u l a _ s u m ’ Re O3 ’
1.0000000000000000
3.73400000000000 0.00000000000000 0.00000000000000
loop_
0.00000000000000 3.73400000000000 0.00000000000000
_publ_author_name
0.00000000000000 0.00000000000000 3.73400000000000
’ Karl Meisel ’
O Re
_journal_name_full
3 1
;
Direct
Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
0.00000000000000 0.00000000000000 0.50000000000000 O ( 3d )
;
0.00000000000000 0.50000000000000 0.00000000000000 O ( 3d )
_ j o u r n a l _ v o l u m e 207
0.50000000000000 0.00000000000000 0.00000000000000 O ( 3d )
_ j o u r n a l _ y e a r 1932
0.00000000000000 0.00000000000000 0.00000000000000 Re ( 1a )
_ j o u r n a l _ p a g e _ f i r s t 121
_ j o u r n a l _ p a g e _ l a s t 128
_publ_Section_title CaB6 (D21 ): A6B_cP7_221_f_a - CIF
;
R h e n i u m t r i o x y d . I I I . M i t t e i l u n g . \ " {U} b e r d i e K r i s t a l l s t r u k t u r d e s # CIF f i l e
,→ R h e n i u m t r i o x y d s
; data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
# Found i n AMS D a t a b a s e
_chemical_name_mineral ’ Calcium hexaboride ’
_ a f l o w _ p r o t o ’ A3B_cP4_221_d_a ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Ca B6 ’
_aflow_params ’a ’
_aflow_params_values ’ 3.734 ’ loop_
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_9 ’ _publ_author_name
_ a f l o w _ P e a r s o n ’ cP4 ’ ’ Z . Yahia ’
’ S. Turrell ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 " ’ G. T u r r e l l ’
_symmetry_space_group_name_H−M " P m −3 m" ’ J . P. Mercurio ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221 _journal_name_full

776
; Direct
Journal of Molecular S t r u c t u r e 0.21170084439100 0.50000000000000 0.50000000000000 B ( 6f )
; 0.50000000000000 0.21170084439100 0.50000000000000 B ( 6f )
_ j o u r n a l _ v o l u m e 224 0.50000000000000 0.50000000000000 0.21170084439100 B ( 6f )
_ j o u r n a l _ y e a r 1990 0.50000000000000 0.50000000000000 0.78829915560900 B ( 6f )
_ j o u r n a l _ p a g e _ f i r s t 303 0.50000000000000 0.78829915560900 0.50000000000000 B ( 6f )
_ j o u r n a l _ p a g e _ l a s t 312 0.78829915560900 0.50000000000000 0.50000000000000 B ( 6f )
_publ_Section_title 0.00000000000000 0.00000000000000 0.00000000000000 Ca ( 1a )
;
I n f r a r e d and Raman s p e c t r a o f h e x a b o r i d e s : f o r c e − f i e l d c a l c u l a t i o n s , Cr3 Si (A15): A3B_cP8_223_c_a - CIF
,→ and i s o t o p i c e f f e c t s
;
# CIF f i l e
_ a f l o w _ p r o t o ’ A6B_cP7_221_f_a ’
data_findsym−output
_ a f l o w _ p a r a m s ’ a , x2 ’
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_aflow_params_values ’ 4.145 , 0.2117 ’
_ a f l o w _ S t r u k t u r b e r i c h t ’ D2_1 ’
_chemical_name_mineral ’ ’
_ a f l o w _ P e a r s o n ’ cP7 ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr3 Si ’
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4 2 3 "
loop_
_symmetry_space_group_name_H−M " P m −3 m"
_publ_author_name
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 221
’W. J a u c h ’
’ A. J . S c h u l t z ’
_cell_length_a 4.14500
’ G. Heger ’
_cell_length_b 4.14500
_journal_name_full
_cell_length_c 4.14500
;
_cell_angle_alpha 90.00000
Journal of Applied C r y s t a l l o g r a p h y
_cell_angle_beta 90.00000
;
_cell_angle_gamma 90.00000
_ j o u r n a l _ v o l u m e 20
_ j o u r n a l _ y e a r 1987
loop_
_ j o u r n a l _ p a g e _ f i r s t 117
_space_group_symop_id
_ j o u r n a l _ p a g e _ l a s t 119
_space_group_symop_operation_xyz
_publ_Section_title
1 x,y,z
;
2 x ,− y ,− z
S i n g l e − c r y s t a l t i m e − o f − f l i g h t n e u t r o n d i f f r a c t i o n o f C r $ _ 3 $ S i and
3 −x , y , − z
,→ MnF$_2$ c o m p a r i s o n w i t h monochromatic−beam t e c h n i q u e s
4 −x , − y , z
;
5 y,z,x
6 y ,− z ,− x
# Found i n P e a r s o n ’ s Handbook V o l . I I I , p p . 2742
7 −y , z , − x
8 −y , − z , x
_ a f l o w _ p r o t o ’ A3B_cP8_223_c_a ’
9 z ,x,y
_aflow_params ’a ’
10 z , − x , − y
_aflow_params_values ’ 4.556 ’
11 −z , x , − y
_ a f l o w _ S t r u k t u r b e r i c h t ’ A15 ’
12 −z , − x , y
_ a f l o w _ P e a r s o n ’ cP8 ’
13 −y , − x , − z
14 −y , x , z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4n 2 3 "
15 y , − x , z
_symmetry_space_group_name_H−M " P m −3 n "
16 y , x , − z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 223
17 −x , − z , − y
18 −x , z , y
_cell_length_a 4.55600
19 x , − z , y
_cell_length_b 4.55600
20 x , z , − y
_cell_length_c 4.55600
21 −z , − y , − x
_cell_angle_alpha 90.00000
22 −z , y , x
_cell_angle_beta 90.00000
23 z , − y , x
_cell_angle_gamma 90.00000
24 z , y , − x
25 −x , − y , − z
loop_
26 −x , y , z
_space_group_symop_id
27 x , − y , z
_space_group_symop_operation_xyz
28 x , y , − z
1 x,y,z
29 −y , − z , − x
2 x ,− y ,− z
30 −y , z , x
3 −x , y , − z
31 y , − z , x
4 −x , − y , z
32 y , z , − x
5 y,z,x
33 −z , − x , − y
6 y ,− z ,− x
34 −z , x , y
7 −y , z , − x
35 z , − x , y
8 −y , − z , x
36 z , x , − y
9 z ,x,y
37 y , x , z
10 z , − x , − y
38 y , − x , − z
11 −z , x , − y
39 −y , x , − z
12 −z , − x , y
40 −y , − x , z
13 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
41 x , z , y
14 −y+1 / 2 , x+1 / 2 , z+1 / 2
42 x , − z , − y
15 y+1 / 2 , − x+1 / 2 , z+1 / 2
43 −x , z , − y
16 y+1 / 2 , x+1 / 2 , − z+1 / 2
44 −x , − z , y
17 −x+1 / 2 , − z+1 / 2 , − y+1 / 2
45 z , y , x
18 −x+1 / 2 , z+1 / 2 , y+1 / 2
46 z , − y , − x
19 x+1 / 2 , − z+1 / 2 , y+1 / 2
47 −z , y , − x
20 x+1 / 2 , z+1 / 2 , − y+1 / 2
48 −z , − y , x
21 −z+1 / 2 , − y+1 / 2 , − x+1 / 2
22 −z+1 / 2 , y+1 / 2 , x+1 / 2
loop_
23 z+1 / 2 , − y+1 / 2 , x+1 / 2
_atom_site_label
24 z+1 / 2 , y+1 / 2 , − x+1 / 2
_atom_site_type_symbol
25 −x , − y , − z
_atom_site_symmetry_multiplicity
26 −x , y , z
_atom_site_Wyckoff_label
27 x , − y , z
_atom_site_fract_x
28 x , y , − z
_atom_site_fract_y
29 −y , − z , − x
_atom_site_fract_z
30 −y , z , x
_atom_site_occupancy
31 y , − z , x
Ca1 Ca 1 a 0.00000 0.00000 0.00000 1.00000
32 y , z , − x
B1 B 6 f 0.21170 0.50000 0.50000 1.00000
33 −z , − x , − y
34 −z , x , y
CaB6 (D21 ): A6B_cP7_221_f_a - POSCAR 35 z , − x , y
36 z , x , − y
A6B_cP7_221_f_a & a , x2 −−p a r a m s=4 . 1 4 5 , 0 . 2 1 1 7 & Pm(− 3 )m O_h^ 1 # 221 ( a f ) 37 y+1 / 2 , x+1 / 2 , z+1 / 2
,→ & cP7 & D2_1 & CaB6 & & Z . Yahia , S . T u r r e l l , G. T u r r e l l and 38 y+1 / 2 , − x+1 / 2 , − z+1 / 2
,→ J . P . M e r c u r i o , J . Mol. S t r u c t . 224 , 303−312 ( 1990 ) 39 −y+1 / 2 , x+1 / 2 , − z+1 / 2
1.0000000000000000 40 −y+1 / 2 , − x+1 / 2 , z+1 / 2
4.14500000000000 0.00000000000000 0.00000000000000 41 x+1 / 2 , z+1 / 2 , y+1 / 2
0.00000000000000 4.14500000000000 0.00000000000000 42 x+1 / 2 , − z+1 / 2 , − y+1 / 2
0.00000000000000 0.00000000000000 4.14500000000000 43 −x+1 / 2 , z+1 / 2 , − y+1 / 2
B Ca 44 −x+1 / 2 , − z+1 / 2 , y+1 / 2
6 1 45 z+1 / 2 , y+1 / 2 , x+1 / 2

777
46 z+1 / 2 , − y+1 / 2 , − x+1 / 2 19 x+1 / 2 , − z+1 / 2 , y+1 / 2
47 −z+1 / 2 , y+1 / 2 , − x+1 / 2 20 x+1 / 2 , z+1 / 2 , − y+1 / 2
48 −z+1 / 2 , − y+1 / 2 , x+1 / 2 21 −z+1 / 2 , − y+1 / 2 , − x+1 / 2
22 −z+1 / 2 , y+1 / 2 , x+1 / 2
loop_ 23 z+1 / 2 , − y+1 / 2 , x+1 / 2
_atom_site_label 24 z+1 / 2 , y+1 / 2 , − x+1 / 2
_atom_site_type_symbol 25 −x , − y , − z
_atom_site_symmetry_multiplicity 26 −x , y , z
_atom_site_Wyckoff_label 27 x ,− y , z
_atom_site_fract_x 28 x , y ,− z
_atom_site_fract_y 29 −y , − z , − x
_atom_site_fract_z 30 −y , z , x
_atom_site_occupancy 31 y ,− z , x
Si1 Si 2 a 0.00000 0.00000 0.00000 1.00000 32 y , z ,− x
Cr1 Cr 6 c 0.25000 0.00000 0.50000 1.00000 33 −z , − x , − y
34 −z , x , y
Cr3 Si (A15): A3B_cP8_223_c_a - POSCAR 35 z ,− x , y
36 z , x ,− y
37 y+1 / 2 , x+1 / 2 , z+1 / 2
A3B_cP8_223_c_a & a −−p a r a m s= 4 . 5 5 6 & Pm(− 3 ) n O_h^ 3 # 223 ( a c ) & cP8 &
38 y+1 / 2 , − x+1 / 2 , − z+1 / 2
,→ A15 & C r 3 S i & & W. J a u c h , A. J . S c h u l t z and G. Heger , J . A p p l .
39 −y+1 / 2 , x+1 / 2 , − z+1 / 2
,→ C r y s t a l l o g r . 20 , 117−119 ( 1987 )
40 −y+1 / 2 , − x+1 / 2 , z+1 / 2
1.0000000000000000
41 x+1 / 2 , z+1 / 2 , y+1 / 2
4.55600000000000 0.00000000000000 0.00000000000000
42 x+1 / 2 , − z+1 / 2 , − y+1 / 2
0.00000000000000 4.55600000000000 0.00000000000000
43 −x+1 / 2 , z+1 / 2 , − y+1 / 2
0.00000000000000 0.00000000000000 4.55600000000000
44 −x+1 / 2 , − z+1 / 2 , y+1 / 2
Cr Si
45 z+1 / 2 , y+1 / 2 , x+1 / 2
6 2
46 z+1 / 2 , − y+1 / 2 , − x+1 / 2
Direct
47 −z+1 / 2 , y+1 / 2 , − x+1 / 2
0.00000000000000 0.50000000000000 0.25000000000000 Cr ( 6c )
48 −z+1 / 2 , − y+1 / 2 , x+1 / 2
0.00000000000000 0.50000000000000 0.75000000000000 Cr ( 6c )
0.25000000000000 0.00000000000000 0.50000000000000 Cr ( 6c )
loop_
0.50000000000000 0.25000000000000 0.00000000000000 Cr ( 6c )
_atom_site_label
0.50000000000000 0.75000000000000 0.00000000000000 Cr ( 6c )
_atom_site_type_symbol
0.75000000000000 0.00000000000000 0.50000000000000 Cr ( 6c )
_atom_site_symmetry_multiplicity
0.00000000000000 0.00000000000000 0.00000000000000 Si ( 2a )
_atom_site_Wyckoff_label
0.50000000000000 0.50000000000000 0.50000000000000 Si ( 2a )
_atom_site_fract_x
_atom_site_fract_y
Si46 Clathrate: A_cP46_223_dik - CIF _atom_site_fract_z
_atom_site_occupancy
# CIF f i l e Si1 Si 6 d 0.25000 0.50000 0.00000 1.00000
S i 2 S i 16 i 0 . 1 8 3 7 0 0 . 1 8 3 7 0 0 . 1 8 3 7 0 1 . 0 0 0 0 0
data_findsym−output S i 3 S i 24 k 0 . 0 0 0 0 0 0 . 1 1 7 2 0 0 . 3 0 7 7 0 1 . 0 0 0 0 0
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Si46 Clathrate: A_cP46_223_dik - POSCAR
_chemical_name_mineral ’ Clathrate ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Si ’
A_cP46_223_dik & a , x2 , y3 , z3 −−p a r a m s=1 0 . 3 5 5 , 0 . 1 8 3 7 , 0 . 1 1 7 2 , 0 . 3 0 7 7 & Pm(− 3
loop_ ,→ ) n O_h^ 3 # 223 ( d i k ) & cP46 & & S i & c l a t h r a t e & G. B. Adams ,
_publ_author_name ,→ M. O’ Keefe , A. A. Demkov , O. F . Sankey and Y.−M. Huang , Phys.
’ Gary B. Adams ’ ,→ R e v . B 49 , 8048−8053 ( 1994 )
’ M i c h a e l O’ K e e f f e ’ 1.0000000000000000
’ A l e x a n d e r A. Demkov ’ 10.35500000000000 0.00000000000000 0.00000000000000
’ O t t o F . Sankey ’ 0.00000000000000 10.35500000000000 0.00000000000000
’ Yin−Min Huang ’ 0.00000000000000 0.00000000000000 10.35500000000000
_journal_name_full Si
; 46
P h y s i c a l Review B Direct
; 0.18370000000000 0.18370000000000 0.18370000000000 Si ( 16i )
_ j o u r n a l _ v o l u m e 49 0.18370000000000 0.18370000000000 0.81630000000000 Si ( 16i )
_ j o u r n a l _ y e a r 1994 0.18370000000000 0.81630000000000 0.18370000000000 Si ( 16i )
_ j o u r n a l _ p a g e _ f i r s t 8048 0.18370000000000 0.81630000000000 0.81630000000000 Si ( 16i )
_ j o u r n a l _ p a g e _ l a s t 8053 0.31630000000000 0.31630000000000 0.31630000000000 Si ( 16i )
_publ_Section_title 0.31630000000000 0.31630000000000 0.68370000000000 Si ( 16i )
; 0.31630000000000 0.68370000000000 0.31630000000000 Si ( 16i )
Wide−band−gap S i i n open f o u r f o l d − c o o r d i n a t e d c l a t h r a t e s t r u c t u r e s 0.31630000000000 0.68370000000000 0.68370000000000 Si ( 16i )
; 0.68370000000000 0.31630000000000 0.31630000000000 Si ( 16i )
0.68370000000000 0.31630000000000 0.68370000000000 Si ( 16i )
_ a f l o w _ p r o t o ’ A_cP46_223_dik ’ 0.68370000000000 0.68370000000000 0.31630000000000 Si ( 16i )
_ a f l o w _ p a r a m s ’ a , x2 , y3 , z3 ’ 0.68370000000000 0.68370000000000 0.68370000000000 Si ( 16i )
_aflow_params_values ’ 10.355 , 0.1837 , 0.1172 , 0.3077 ’ 0.81630000000000 0.18370000000000 0.18370000000000 Si ( 16i )
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 0.81630000000000 0.18370000000000 0.81630000000000 Si ( 16i )
_ a f l o w _ P e a r s o n ’ cP46 ’ 0.81630000000000 0.81630000000000 0.18370000000000 Si ( 16i )
0.81630000000000 0.81630000000000 0.81630000000000 Si ( 16i )
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4n 2 3 " 0.00000000000000 0.11720000000000 0.30770000000000 Si ( 24k )
_symmetry_space_group_name_H−M " P m −3 n " 0.00000000000000 0.11720000000000 0.69230000000000 Si ( 24k )
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 223 0.00000000000000 0.88280000000000 0.30770000000000 Si ( 24k )
0.00000000000000 0.88280000000000 0.69230000000000 Si ( 24k )
_cell_length_a 10.35500 0.11720000000000 0.30770000000000 0.00000000000000 Si ( 24k )
_cell_length_b 10.35500 0.11720000000000 0.69230000000000 0.00000000000000 Si ( 24k )
_cell_length_c 10.35500 0.19230000000000 0.38280000000000 0.50000000000000 Si ( 24k )
_cell_angle_alpha 90.00000 0.19230000000000 0.61720000000000 0.50000000000000 Si ( 24k )
_cell_angle_beta 90.00000 0.30770000000000 0.00000000000000 0.11720000000000 Si ( 24k )
_cell_angle_gamma 90.00000 0.30770000000000 0.00000000000000 0.88280000000000 Si ( 24k )
0.38280000000000 0.50000000000000 0.19230000000000 Si ( 24k )
loop_ 0.38280000000000 0.50000000000000 0.80770000000000 Si ( 24k )
_space_group_symop_id 0.50000000000000 0.19230000000000 0.38280000000000 Si ( 24k )
_space_group_symop_operation_xyz 0.50000000000000 0.19230000000000 0.61720000000000 Si ( 24k )
1 x,y,z 0.50000000000000 0.80770000000000 0.38280000000000 Si ( 24k )
2 x ,− y ,− z 0.50000000000000 0.80770000000000 0.61720000000000 Si ( 24k )
3 −x , y , − z 0.61720000000000 0.50000000000000 0.19230000000000 Si ( 24k )
4 −x , − y , z 0.61720000000000 0.50000000000000 0.80770000000000 Si ( 24k )
5 y,z,x 0.69230000000000 0.00000000000000 0.11720000000000 Si ( 24k )
6 y ,− z ,− x 0.69230000000000 0.00000000000000 0.88280000000000 Si ( 24k )
7 −y , z , − x 0.80770000000000 0.38280000000000 0.50000000000000 Si ( 24k )
8 −y , − z , x 0.80770000000000 0.61720000000000 0.50000000000000 Si ( 24k )
9 z ,x,y 0.88280000000000 0.30770000000000 0.00000000000000 Si ( 24k )
10 z , − x , − y 0.88280000000000 0.69230000000000 0.00000000000000 Si ( 24k )
11 −z , x , − y 0.00000000000000 0.25000000000000 0.50000000000000 Si ( 6d )
12 −z , − x , y 0.00000000000000 0.75000000000000 0.50000000000000 Si ( 6d )
13 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 0.25000000000000 0.50000000000000 0.00000000000000 Si ( 6d )
14 −y+1 / 2 , x+1 / 2 , z+1 / 2 0.50000000000000 0.00000000000000 0.25000000000000 Si ( 6d )
15 y+1 / 2 , − x+1 / 2 , z+1 / 2 0.50000000000000 0.00000000000000 0.75000000000000 Si ( 6d )
16 y+1 / 2 , x+1 / 2 , − z+1 / 2 0.75000000000000 0.50000000000000 0.00000000000000 Si ( 6d )
17 −x+1 / 2 , − z+1 / 2 , − y+1 / 2
18 −x+1 / 2 , z+1 / 2 , y+1 / 2 Cuprite (Cu2 O, C3): A2B_cP6_224_b_a - CIF

778
 _atom_site_occupancy
# CIF f i l e O1 O 2 a 0.25000 0.25000 0.25000 1.00000
Cu1 Cu 4 b 0.00000 0.00000 0.00000 1.00000
data_findsym−output
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
Cuprite (Cu2 O, C3): A2B_cP6_224_b_a - POSCAR
_chemical_name_mineral ’ Cuprite ’
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cu2 O’ A2B_cP6_224_b_a & a −−p a r a m s= 4 . 2 6 7 & Pn (− 3 )m O_h^ 4 # 224 ( ab ) & cP6 &
,→ C3 & Cu2O & C u p r i t e & R. R e s t o r i and D. S c h w a r z e n b a c h , A c t a
loop_ ,→ C r y s t a l l o g r . B 42 , 201â Ă Ş208 ( 1986 )
_publ_author_name 1.0000000000000000
’ R. R e s t o r i ’ 4.26700000000000 0.00000000000000 0.00000000000000
’ D. S c h w a r z e n b a c h ’ 0.00000000000000 4.26700000000000 0.00000000000000
_journal_name_full 0.00000000000000 0.00000000000000 4.26700000000000
; Cu O
Acta C r y s t a l l o g r a p h i c a B 4 2
; Direct
_ j o u r n a l _ v o l u m e 42 0.00000000000000 0.00000000000000 0.00000000000000 Cu ( 4b )
_ j o u r n a l _ y e a r 1986 0.00000000000000 0.50000000000000 0.50000000000000 Cu ( 4b )
_ j o u r n a l _ p a g e _ f i r s t 201 0.50000000000000 0.00000000000000 0.50000000000000 Cu ( 4b )
_ j o u r n a l _ p a g e _ l a s t 208 0.50000000000000 0.50000000000000 0.00000000000000 Cu ( 4b )
_publ_Section_title 0.25000000000000 0.25000000000000 0.25000000000000 O ( 2a )
; 0.75000000000000 0.75000000000000 0.75000000000000 O ( 2a )
C h a r g e D e n s i t y i n C u p r i t e , Cu$_2$O
; Ca7 Ge: A7B_cF32_225_bd_a - CIF

# Found i n A. K i r f e l and K. E i c h h o r n , A c t a C r y s t . A 46 , p p . 271−284 ( # CIF f i l e

,→ 1990 )
data_findsym−output
_ a f l o w _ p r o t o ’ A2B_cP6_224_b_a ’ _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
_aflow_params ’a ’
_aflow_params_values ’ 4.267 ’ _chemical_name_mineral ’ ’
_ a f l o w _ S t r u k t u r b e r i c h t ’C3 ’ _ c h e m i c a l _ f o r m u l a _ s u m ’ Ca7 Ge ’
_ a f l o w _ P e a r s o n ’ cP6 ’
loop_
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−P 4bc 2bc 3 Pn (− 3 )m" _publ_author_name
_symmetry_space_group_name_H−M " P n −3 m: 2 " ’ O. H e l l e i s ’
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 224 ’ H. K a n d l e r ’
’ E. Leicht ’
_cell_length_a 4.26700 ’W. Q u i r i n g ’
_cell_length_b 4.26700 ’ E . W\ " { o } l f e l ’
_cell_length_c 4.26700 _journal_name_full
_cell_angle_alpha 90.00000 ;
_cell_angle_beta 90.00000 Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e und a l l g e m e i n e Chemie
_cell_angle_gamma 90.00000 ;
_ j o u r n a l _ v o l u m e 320
loop_ _ j o u r n a l _ y e a r 1963
_space_group_symop_id _ j o u r n a l _ p a g e _ f i r s t 86
_space_group_symop_operation_xyz _ j o u r n a l _ p a g e _ l a s t 100
1 x,y,z _publ_Section_title
2 x , − y+1 / 2 , − z+1 / 2 ;
3 −x+1 / 2 , y , − z+1 / 2 Die K r i s t a l l s t r u k t u r e n d e r i n t e r m e t a l l i s c h e n P h a s e n Ca$_ { 33 }$Ge ,
4 −x+1 / 2 , − y+1 / 2 , z ,→ Ca$_7$Ge , Ca$_3$Pb und Ca$_5$Pb$_3$
5 y,z,x ;
6 y , − z+1 / 2 , − x+1 / 2
7 −y+1 / 2 , z , − x+1 / 2 # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
8 −y+1 / 2 , − z+1 / 2 , x ,→ s d _ 1 3 0 1 0 6 9
9 z ,x,y
10 z , − x+1 / 2 , − y+1 / 2 _ a f l o w _ p r o t o ’ A7B_cF32_225_bd_a ’
11 −z+1 / 2 , x , − y+1 / 2 _aflow_params ’a ’
12 −z+1 / 2 , − x+1 / 2 , y _aflow_params_values ’ 9.45 ’
13 −y , − x , − z _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
14 −y , x+1 / 2 , z+1 / 2 _ a f l o w _ P e a r s o n ’ cF32 ’
15 y+1 / 2 , − x , z+1 / 2
16 y+1 / 2 , x+1 / 2 , − z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 "
17 −x , − z , − y _symmetry_space_group_name_H−M " F m −3 m"
18 −x , z+1 / 2 , y+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225
19 x+1 / 2 , − z , y+1 / 2
20 x+1 / 2 , z+1 / 2 , − y _cell_length_a 9.45000
21 −z , − y , − x _cell_length_b 9.45000
22 −z , y+1 / 2 , x+1 / 2 _cell_length_c 9.45000
23 z+1 / 2 , − y , x+1 / 2 _cell_angle_alpha 90.00000
24 z+1 / 2 , y+1 / 2 , − x _cell_angle_beta 90.00000
25 −x , − y , − z _cell_angle_gamma 90.00000
26 −x , y+1 / 2 , z+1 / 2
27 x+1 / 2 , − y , z+1 / 2 loop_
28 x+1 / 2 , y+1 / 2 , − z _space_group_symop_id
29 −y , − z , − x _space_group_symop_operation_xyz
30 −y , z+1 / 2 , x+1 / 2 1 x,y,z
31 y+1 / 2 , − z , x+1 / 2 2 x ,− y ,− z
32 y+1 / 2 , z+1 / 2 , − x 3 −x , y , − z
33 −z , − x , − y 4 −x , − y , z
34 −z , x+1 / 2 , y+1 / 2 5 y,z,x
35 z+1 / 2 , − x , y+1 / 2 6 y ,− z ,− x
36 z+1 / 2 , x+1 / 2 , − y 7 −y , z , − x
37 y , x , z 8 −y , − z , x
38 y , − x+1 / 2 , − z+1 / 2 9 z ,x,y
39 −y+1 / 2 , x , − z+1 / 2 10 z , − x , − y
40 −y+1 / 2 , − x+1 / 2 , z 11 −z , x , − y
41 x , z , y 12 −z , − x , y
42 x , − z+1 / 2 , − y+1 / 2 13 −y , − x , − z
43 −x+1 / 2 , z , − y+1 / 2 14 −y , x , z
44 −x+1 / 2 , − z+1 / 2 , y 15 y , − x , z
45 z , y , x 16 y , x , − z
46 z , − y+1 / 2 , − x+1 / 2 17 −x , − z , − y
47 −z+1 / 2 , y , − x+1 / 2 18 −x , z , y
48 −z+1 / 2 , − y+1 / 2 , x 19 x , − z , y
20 x , z , − y
loop_ 21 −z , − y , − x
_atom_site_label 22 −z , y , x
_atom_site_type_symbol 23 z , − y , x
_atom_site_symmetry_multiplicity 24 z , y , − x
_atom_site_Wyckoff_label 25 −x , − y , − z
_atom_site_fract_x 26 −x , y , z
_atom_site_fract_y 27 x , − y , z
_atom_site_fract_z 28 x , y , − z

779
29 −y , − z , − x 134 y+1 / 2 , − x , − z+1 / 2
30 −y , z , x 135 −y+1 / 2 , x , − z+1 / 2
31 y , − z , x 136 −y+1 / 2 , − x , z+1 / 2
32 y , z , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z , − y+1 / 2
34 −z , x , y 139 −x+1 / 2 , z , − y+1 / 2
35 z , − x , y 140 −x+1 / 2 , − z , y+1 / 2
36 z , x , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y , − x+1 / 2
38 y , − x , − z 143 −z+1 / 2 , y , − x+1 / 2
39 −y , x , − z 144 −z+1 / 2 , − y , x+1 / 2
40 −y , − x , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+1 / 2 , − z
42 x , − z , − y 147 −x+1 / 2 , y+1 / 2 , − z
43 −x , z , − y 148 −x+1 / 2 , − y+1 / 2 , z
44 −x , − z , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+1 / 2 , − x
46 z , − y , − x 151 −y+1 / 2 , z+1 / 2 , − x
47 −z , y , − x 152 −y+1 / 2 , − z+1 / 2 , x
48 −z , − y , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+1 / 2 , − y
50 x , − y+1 / 2 , − z+1 / 2 155 −z+1 / 2 , x+1 / 2 , − y
51 −x , y+1 / 2 , − z+1 / 2 156 −z+1 / 2 , − x+1 / 2 , y
52 −x , − y+1 / 2 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+1 / 2 , z
54 y , − z+1 / 2 , − x+1 / 2 159 y+1 / 2 , − x+1 / 2 , z
55 −y , z+1 / 2 , − x+1 / 2 160 y+1 / 2 , x+1 / 2 , − z
56 −y , − z+1 / 2 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+1 / 2 , y
58 z , − x+1 / 2 , − y+1 / 2 163 x+1 / 2 , − z+1 / 2 , y
59 −z , x+1 / 2 , − y+1 / 2 164 x+1 / 2 , z+1 / 2 , − y
60 −z , − x+1 / 2 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+1 / 2 , x
62 −y , x+1 / 2 , z+1 / 2 167 z+1 / 2 , − y+1 / 2 , x
63 y , − x+1 / 2 , z+1 / 2 168 z+1 / 2 , y+1 / 2 , − x
64 y , x+1 / 2 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+1 / 2 , z
66 −x , z+1 / 2 , y+1 / 2 171 x+1 / 2 , − y+1 / 2 , z
67 x , − z+1 / 2 , y+1 / 2 172 x+1 / 2 , y+1 / 2 , − z
68 x , z+1 / 2 , − y+1 / 2 173 −y+1 / 2 , − z+1 / 2 , − x
69 −z , − y+1 / 2 , − x+1 / 2 174 −y+1 / 2 , z+1 / 2 , x
70 −z , y+1 / 2 , x+1 / 2 175 y+1 / 2 , − z+1 / 2 , x
71 z , − y+1 / 2 , x+1 / 2 176 y+1 / 2 , z+1 / 2 , − x
72 z , y+1 / 2 , − x+1 / 2 177 −z+1 / 2 , − x+1 / 2 , − y
73 −x , − y+1 / 2 , − z+1 / 2 178 −z+1 / 2 , x+1 / 2 , y
74 −x , y+1 / 2 , z+1 / 2 179 z+1 / 2 , − x+1 / 2 , y
75 x , − y+1 / 2 , z+1 / 2 180 z+1 / 2 , x+1 / 2 , − y
76 x , y+1 / 2 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+1 / 2 , − z
78 −y , z+1 / 2 , x+1 / 2 183 −y+1 / 2 , x+1 / 2 , − z
79 y , − z+1 / 2 , x+1 / 2 184 −y+1 / 2 , − x+1 / 2 , z
80 y , z+1 / 2 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+1 / 2 , − y
82 −z , x+1 / 2 , y+1 / 2 187 −x+1 / 2 , z+1 / 2 , − y
83 z , − x+1 / 2 , y+1 / 2 188 −x+1 / 2 , − z+1 / 2 , y
84 z , x+1 / 2 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+1 / 2 , − x
86 y , − x+1 / 2 , − z+1 / 2 191 −z+1 / 2 , y+1 / 2 , − x
87 −y , x+1 / 2 , − z+1 / 2 192 −z+1 / 2 , − y+1 / 2 , x
88 −y , − x+1 / 2 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+1 / 2 , − y+1 / 2 _atom_site_label
91 −x , z+1 / 2 , − y+1 / 2 _atom_site_type_symbol
92 −x , − z+1 / 2 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+1 / 2 , − x+1 / 2 _atom_site_fract_x
95 −z , y+1 / 2 , − x+1 / 2 _atom_site_fract_y
96 −z , − y+1 / 2 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y , − z+1 / 2 Ge1 Ge 4 a 0.00000 0.00000 0.00000 1.00000
99 −x+1 / 2 , y , − z+1 / 2 Ca1 Ca 4 b 0.50000 0.50000 0.50000 1.00000
100 −x+1 / 2 , − y , z+1 / 2 Ca2 Ca 24 d 0 . 0 0 0 0 0 0 . 2 5 0 0 0 0 . 2 5 0 0 0 1 . 0 0 0 0 0
101 y+1 / 2 , z , x+1 / 2
102 y+1 / 2 , − z , − x+1 / 2 Ca7 Ge: A7B_cF32_225_bd_a - POSCAR
103 −y+1 / 2 , z , − x+1 / 2
104 −y+1 / 2 , − z , x+1 / 2
A7B_cF32_225_bd_a & a −−p a r a m s= 9 . 4 5 & Fm(− 3 )m O_h^ 5 # 225 ( abd ) & cF32
105 z+1 / 2 , x , y+1 / 2
,→ & & Ca7Ge & & O. H e l l e i s , H. K a n d l e r , E . L e i c h t , W. Q u i r i n g and
106 z+1 / 2 , − x , − y+1 / 2
,→ E . W o l f e l , ZAAC 320 , 86−100 ( 1963 )
107 −z+1 / 2 , x , − y+1 / 2
1.0000000000000000
108 −z+1 / 2 , − x , y+1 / 2
0.00000000000000 4.72500000000000 4.72500000000000
109 −y+1 / 2 , − x , − z+1 / 2
4.72500000000000 0.00000000000000 4.72500000000000
110 −y+1 / 2 , x , z+1 / 2
4.72500000000000 4.72500000000000 0.00000000000000
111 y+1 / 2 , − x , z+1 / 2
Ca Ge
112 y+1 / 2 , x , − z+1 / 2
7 1
113 −x+1 / 2 , − z , − y+1 / 2
Direct
114 −x+1 / 2 , z , y+1 / 2
0.00000000000000 0.00000000000000 0.50000000000000 Ca ( 24d )
115 x+1 / 2 , − z , y+1 / 2
0.00000000000000 0.50000000000000 0.00000000000000 Ca ( 24d )
116 x+1 / 2 , z , − y+1 / 2
0.00000000000000 0.50000000000000 0.50000000000000 Ca ( 24d )
117 −z+1 / 2 , − y , − x+1 / 2
0.50000000000000 0.00000000000000 0.00000000000000 Ca ( 24d )
118 −z+1 / 2 , y , x+1 / 2
0.50000000000000 0.00000000000000 0.50000000000000 Ca ( 24d )
119 z+1 / 2 , − y , x+1 / 2
0.50000000000000 0.50000000000000 0.00000000000000 Ca ( 24d )
120 z+1 / 2 , y , − x+1 / 2
0.50000000000000 0.50000000000000 0.50000000000000 Ca ( 4b )
121 −x+1 / 2 , − y , − z+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Ge ( 4a )
122 −x+1 / 2 , y , z+1 / 2
123 x+1 / 2 , − y , z+1 / 2
124 x+1 / 2 , y , − z+1 / 2 BiF3 (D03 ): AB3_cF16_225_a_bc - CIF
125 −y+1 / 2 , − z , − x+1 / 2
126 −y+1 / 2 , z , x+1 / 2 # CIF f i l e
127 y+1 / 2 , − z , x+1 / 2
128 y+1 / 2 , z , − x+1 / 2 data_findsym−output
129 −z+1 / 2 , − x , − y+1 / 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
130 −z+1 / 2 , x , y+1 / 2
131 z+1 / 2 , − x , y+1 / 2 _chemical_name_mineral ’ alpha bismuth t r i f l u o r i d e ’
132 z+1 / 2 , x , − y+1 / 2 _ c h e m i c a l _ f o r m u l a _ s u m ’ Bi F3 ’
133 y+1 / 2 , x , z+1 / 2
loop_

780
_publ_author_name 68 x , z+1 / 2 , − y+1 / 2
’ F . Hund ’ 69 −z , − y+1 / 2 , − x+1 / 2
’ R. F r i c k e ’ 70 −z , y+1 / 2 , x+1 / 2
_journal_name_full 71 z , − y+1 / 2 , x+1 / 2
; 72 z , y+1 / 2 , − x+1 / 2
Z e i t s c h r i f t f \ " { u } r a n o r g a n i s c h e Chemie 73 −x , − y+1 / 2 , − z+1 / 2
; 74 −x , y+1 / 2 , z+1 / 2
_ j o u r n a l _ v o l u m e 258 75 x , − y+1 / 2 , z+1 / 2
_ j o u r n a l _ y e a r 1949 76 x , y+1 / 2 , − z+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 198 77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ p a g e _ l a s t 204 78 −y , z+1 / 2 , x+1 / 2
_publ_Section_title 79 y , − z+1 / 2 , x+1 / 2
; 80 y , z+1 / 2 , − x+1 / 2
Der K r i s t a l l b a u von $ \ a l p h a $ − B i F $ _ 3 $ 81 −z , − x+1 / 2 , − y+1 / 2
; 82 −z , x+1 / 2 , y+1 / 2
83 z , − x+1 / 2 , y+1 / 2
# Found i n P e a r s o n ’ s Handbook , V o l . I I , p p . 1774 84 z , x+1 / 2 , − y+1 / 2
85 y , x+1 / 2 , z+1 / 2
_ a f l o w _ p r o t o ’ AB3_cF16_225_a_bc ’ 86 y , − x+1 / 2 , − z+1 / 2
_aflow_params ’a ’ 87 −y , x+1 / 2 , − z+1 / 2
_aflow_params_values ’ 5.853 ’ 88 −y , − x+1 / 2 , z+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ D0_3 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ P e a r s o n ’ cF16 ’ 90 x , − z+1 / 2 , − y+1 / 2
91 −x , z+1 / 2 , − y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 " 92 −x , − z+1 / 2 , y+1 / 2
_symmetry_space_group_name_H−M " F m −3 m" 93 z , y+1 / 2 , x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225 94 z , − y+1 / 2 , − x+1 / 2
95 −z , y+1 / 2 , − x+1 / 2
_cell_length_a 5.85300 96 −z , − y+1 / 2 , x+1 / 2
_cell_length_b 5.85300 97 x+1 / 2 , y , z+1 / 2
_cell_length_c 5.85300 98 x+1 / 2 , − y , − z+1 / 2
_cell_angle_alpha 90.00000 99 −x+1 / 2 , y , − z+1 / 2
_cell_angle_beta 90.00000 100 −x+1 / 2 , − y , z+1 / 2
_cell_angle_gamma 90.00000 101 y+1 / 2 , z , x+1 / 2
102 y+1 / 2 , − z , − x+1 / 2
loop_ 103 −y+1 / 2 , z , − x+1 / 2
_space_group_symop_id 104 −y+1 / 2 , − z , x+1 / 2
_space_group_symop_operation_xyz 105 z+1 / 2 , x , y+1 / 2
1 x,y,z 106 z+1 / 2 , − x , − y+1 / 2
2 x ,− y ,− z 107 −z+1 / 2 , x , − y+1 / 2
3 −x , y , − z 108 −z+1 / 2 , − x , y+1 / 2
4 −x , − y , z 109 −y+1 / 2 , − x , − z+1 / 2
5 y,z,x 110 −y+1 / 2 , x , z+1 / 2
6 y ,− z ,− x 111 y+1 / 2 , − x , z+1 / 2
7 −y , z , − x 112 y+1 / 2 , x , − z+1 / 2
8 −y , − z , x 113 −x+1 / 2 , − z , − y+1 / 2
9 z ,x,y 114 −x+1 / 2 , z , y+1 / 2
10 z , − x , − y 115 x+1 / 2 , − z , y+1 / 2
11 −z , x , − y 116 x+1 / 2 , z , − y+1 / 2
12 −z , − x , y 117 −z+1 / 2 , − y , − x+1 / 2
13 −y , − x , − z 118 −z+1 / 2 , y , x+1 / 2
14 −y , x , z 119 z+1 / 2 , − y , x+1 / 2
15 y , − x , z 120 z+1 / 2 , y , − x+1 / 2
16 y , x , − z 121 −x+1 / 2 , − y , − z+1 / 2
17 −x , − z , − y 122 −x+1 / 2 , y , z+1 / 2
18 −x , z , y 123 x+1 / 2 , − y , z+1 / 2
19 x , − z , y 124 x+1 / 2 , y , − z+1 / 2
20 x , z , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z , x+1 / 2
22 −z , y , x 127 y+1 / 2 , − z , x+1 / 2
23 z , − y , x 128 y+1 / 2 , z , − x+1 / 2
24 z , y , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x , y+1 / 2
26 −x , y , z 131 z+1 / 2 , − x , y+1 / 2
27 x , − y , z 132 z+1 / 2 , x , − y+1 / 2
28 x , y , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x , − z+1 / 2
30 −y , z , x 135 −y+1 / 2 , x , − z+1 / 2
31 y , − z , x 136 −y+1 / 2 , − x , z+1 / 2
32 y , z , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z , − y+1 / 2
34 −z , x , y 139 −x+1 / 2 , z , − y+1 / 2
35 z , − x , y 140 −x+1 / 2 , − z , y+1 / 2
36 z , x , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y , − x+1 / 2
38 y , − x , − z 143 −z+1 / 2 , y , − x+1 / 2
39 −y , x , − z 144 −z+1 / 2 , − y , x+1 / 2
40 −y , − x , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+1 / 2 , − z
42 x , − z , − y 147 −x+1 / 2 , y+1 / 2 , − z
43 −x , z , − y 148 −x+1 / 2 , − y+1 / 2 , z
44 −x , − z , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+1 / 2 , − x
46 z , − y , − x 151 −y+1 / 2 , z+1 / 2 , − x
47 −z , y , − x 152 −y+1 / 2 , − z+1 / 2 , x
48 −z , − y , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+1 / 2 , − y
50 x , − y+1 / 2 , − z+1 / 2 155 −z+1 / 2 , x+1 / 2 , − y
51 −x , y+1 / 2 , − z+1 / 2 156 −z+1 / 2 , − x+1 / 2 , y
52 −x , − y+1 / 2 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+1 / 2 , z
54 y , − z+1 / 2 , − x+1 / 2 159 y+1 / 2 , − x+1 / 2 , z
55 −y , z+1 / 2 , − x+1 / 2 160 y+1 / 2 , x+1 / 2 , − z
56 −y , − z+1 / 2 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+1 / 2 , y
58 z , − x+1 / 2 , − y+1 / 2 163 x+1 / 2 , − z+1 / 2 , y
59 −z , x+1 / 2 , − y+1 / 2 164 x+1 / 2 , z+1 / 2 , − y
60 −z , − x+1 / 2 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+1 / 2 , x
62 −y , x+1 / 2 , z+1 / 2 167 z+1 / 2 , − y+1 / 2 , x
63 y , − x+1 / 2 , z+1 / 2 168 z+1 / 2 , y+1 / 2 , − x
64 y , x+1 / 2 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+1 / 2 , z
66 −x , z+1 / 2 , y+1 / 2 171 x+1 / 2 , − y+1 / 2 , z
67 x , − z+1 / 2 , y+1 / 2 172 x+1 / 2 , y+1 / 2 , − z

781
173 −y+1 / 2 , − z+1 / 2 , − x 9 z ,x,y
174 −y+1 / 2 , z+1 / 2 , x 10 z , − x , − y
175 y+1 / 2 , − z+1 / 2 , x 11 −z , x , − y
176 y+1 / 2 , z+1 / 2 , − x 12 −z , − x , y
177 −z+1 / 2 , − x+1 / 2 , − y 13 −y , − x , − z
178 −z+1 / 2 , x+1 / 2 , y 14 −y , x , z
179 z+1 / 2 , − x+1 / 2 , y 15 y , − x , z
180 z+1 / 2 , x+1 / 2 , − y 16 y , x , − z
181 y+1 / 2 , x+1 / 2 , z 17 −x , − z , − y
182 y+1 / 2 , − x+1 / 2 , − z 18 −x , z , y
183 −y+1 / 2 , x+1 / 2 , − z 19 x , − z , y
184 −y+1 / 2 , − x+1 / 2 , z 20 x , z , − y
185 x+1 / 2 , z+1 / 2 , y 21 −z , − y , − x
186 x+1 / 2 , − z+1 / 2 , − y 22 −z , y , x
187 −x+1 / 2 , z+1 / 2 , − y 23 z , − y , x
188 −x+1 / 2 , − z+1 / 2 , y 24 z , y , − x
189 z+1 / 2 , y+1 / 2 , x 25 −x , − y , − z
190 z+1 / 2 , − y+1 / 2 , − x 26 −x , y , z
191 −z+1 / 2 , y+1 / 2 , − x 27 x , − y , z
192 −z+1 / 2 , − y+1 / 2 , x 28 x , y , − z
29 −y , − z , − x
loop_ 30 −y , z , x
_atom_site_label 31 y , − z , x
_atom_site_type_symbol 32 y , z , − x
_atom_site_symmetry_multiplicity 33 −z , − x , − y
_atom_site_Wyckoff_label 34 −z , x , y
_atom_site_fract_x 35 z , − x , y
_atom_site_fract_y 36 z , x , − y
_atom_site_fract_z 37 y , x , z
_atom_site_occupancy 38 y , − x , − z
Bi1 Bi 4 a 0.00000 0.00000 0.00000 1.00000 39 −y , x , − z
F1 F 4 b 0.50000 0.50000 0.50000 1.00000 40 −y , − x , z
F2 F 8 c 0.25000 0.25000 0.25000 1.00000 41 x , z , y
42 x , − z , − y
BiF3 (D03 ): AB3_cF16_225_a_bc - POSCAR 43 −x , z , − y
44 −x , − z , y
45 z , y , x
AB3_cF16_225_a_bc & a −−p a r a m s= 5 . 8 5 3 & Fm(− 3 )m O_h^ 5 # 225 ( a b c ) & cF16
46 z , − y , − x
,→ & D0_3 & BiF3 & a l p h a & F . Hund and R. F r i c k e , ZAAC 258 ,
47 −z , y , − x
,→ 198−204 ( 1949 )
48 −z , − y , x
1.0000000000000000
49 x , y+1 / 2 , z+1 / 2
0.00000000000000 2.92650000000000 2.92650000000000
50 x , − y+1 / 2 , − z+1 / 2
2.92650000000000 0.00000000000000 2.92650000000000
51 −x , y+1 / 2 , − z+1 / 2
2.92650000000000 2.92650000000000 0.00000000000000
52 −x , − y+1 / 2 , z+1 / 2
Bi F
53 y , z+1 / 2 , x+1 / 2
1 3
54 y , − z+1 / 2 , − x+1 / 2
Direct
55 −y , z+1 / 2 , − x+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Bi ( 4a )
56 −y , − z+1 / 2 , x+1 / 2
0.50000000000000 0.50000000000000 0.50000000000000 F ( 4b )
57 z , x+1 / 2 , y+1 / 2
0.25000000000000 0.25000000000000 0.25000000000000 F ( 8c )
58 z , − x+1 / 2 , − y+1 / 2
0.75000000000000 0.75000000000000 0.75000000000000 F ( 8c )
59 −z , x+1 / 2 , − y+1 / 2
60 −z , − x+1 / 2 , y+1 / 2
Model of Ferrite (cF128): A9B16C7_cF128_225_acd_2f_be - CIF 61 −y , − x+1 / 2 , − z+1 / 2
62 −y , x+1 / 2 , z+1 / 2
# CIF f i l e 63 y , − x+1 / 2 , z+1 / 2
64 y , x+1 / 2 , − z+1 / 2
data_findsym−output 65 −x , − z+1 / 2 , − y+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 66 −x , z+1 / 2 , y+1 / 2
67 x , − z+1 / 2 , y+1 / 2
_chemical_name_mineral ’ ’ 68 x , z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr9 Fe16 Ni7 ’ 69 −z , − y+1 / 2 , − x+1 / 2
70 −z , y+1 / 2 , x+1 / 2
loop_ 71 z , − y+1 / 2 , x+1 / 2
_publ_author_name 72 z , y+1 / 2 , − x+1 / 2
’ M i c h a e l J . Mehl ’ 73 −x , − y+1 / 2 , − z+1 / 2
_journal_name_full 74 −x , y+1 / 2 , z+1 / 2
; 75 x , − y+1 / 2 , z+1 / 2
None 76 x , y+1 / 2 , − z+1 / 2
; 77 −y , − z+1 / 2 , − x+1 / 2
_journal_volume 0 78 −y , z+1 / 2 , x+1 / 2
_ j o u r n a l _ y e a r 2008 79 y , − z+1 / 2 , x+1 / 2
_journal_page_first 0 80 y , z+1 / 2 , − x+1 / 2
_journal_page_last 0 81 −z , − x+1 / 2 , − y+1 / 2
_publ_Section_title 82 −z , x+1 / 2 , y+1 / 2
; 83 z , − x+1 / 2 , y+1 / 2
H y p o t h e t i c a l cF128 A u s t e n i t e S t r u c t u r e 84 z , x+1 / 2 , − y+1 / 2
; 85 y , x+1 / 2 , z+1 / 2
86 y , − x+1 / 2 , − z+1 / 2
_ a f l o w _ p r o t o ’ A9B16C7_cF128_225_acd_2f_be ’ 87 −y , x+1 / 2 , − z+1 / 2
_ a f l o w _ p a r a m s ’ a , x5 , x6 , x7 ’ 88 −y , − x+1 / 2 , z+1 / 2
_aflow_params_values ’ 11.48 , 0.25 , 0.875 , 0.625 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 90 x , − z+1 / 2 , − y+1 / 2
_ a f l o w _ P e a r s o n ’ cF128 ’ 91 −x , z+1 / 2 , − y+1 / 2
92 −x , − z+1 / 2 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 " 93 z , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " F m −3 m" 94 z , − y+1 / 2 , − x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225 95 −z , y+1 / 2 , − x+1 / 2
96 −z , − y+1 / 2 , x+1 / 2
_cell_length_a 11.48000 97 x+1 / 2 , y , z+1 / 2
_cell_length_b 11.48000 98 x+1 / 2 , − y , − z+1 / 2
_cell_length_c 11.48000 99 −x+1 / 2 , y , − z+1 / 2
_cell_angle_alpha 90.00000 100 −x+1 / 2 , − y , z+1 / 2
_cell_angle_beta 90.00000 101 y+1 / 2 , z , x+1 / 2
_cell_angle_gamma 90.00000 102 y+1 / 2 , − z , − x+1 / 2
103 −y+1 / 2 , z , − x+1 / 2
loop_ 104 −y+1 / 2 , − z , x+1 / 2
_space_group_symop_id 105 z+1 / 2 , x , y+1 / 2
_space_group_symop_operation_xyz 106 z+1 / 2 , − x , − y+1 / 2
1 x,y,z 107 −z+1 / 2 , x , − y+1 / 2
2 x ,− y ,− z 108 −z+1 / 2 , − x , y+1 / 2
3 −x , y , − z 109 −y+1 / 2 , − x , − z+1 / 2
4 −x , − y , z 110 −y+1 / 2 , x , z+1 / 2
5 y,z,x 111 y+1 / 2 , − x , z+1 / 2
6 y ,− z ,− x 112 y+1 / 2 , x , − z+1 / 2
7 −y , z , − x 113 −x+1 / 2 , − z , − y+1 / 2
8 −y , − z , x

782
114 −x+1 / 2 , z , y+1 / 2 5.74000000000000 5.74000000000000 0.00000000000000
115 x+1 / 2 , − z , y+1 / 2 Cr Fe Ni
116 x+1 / 2 , z , − y+1 / 2 9 16 7
117 −z+1 / 2 , − y , − x+1 / 2 Direct
118 −z+1 / 2 , y , x+1 / 2 0.00000000000000 0.00000000000000 0.50000000000000 Cr ( 24d )
119 z+1 / 2 , − y , x+1 / 2 0.00000000000000 0.50000000000000 0.00000000000000 Cr ( 24d )
120 z+1 / 2 , y , − x+1 / 2 0.00000000000000 0.50000000000000 0.50000000000000 Cr ( 24d )
121 −x+1 / 2 , − y , − z+1 / 2 0.50000000000000 0.00000000000000 0.00000000000000 Cr ( 24d )
122 −x+1 / 2 , y , z+1 / 2 0.50000000000000 0.00000000000000 0.50000000000000 Cr ( 24d )
123 x+1 / 2 , − y , z+1 / 2 0.50000000000000 0.50000000000000 0.00000000000000 Cr ( 24d )
124 x+1 / 2 , y , − z+1 / 2 0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 4a )
125 −y+1 / 2 , − z , − x+1 / 2 0.25000000000000 0.25000000000000 0.25000000000000 Cr ( 8c )
126 −y+1 / 2 , z , x+1 / 2 0.75000000000000 0.75000000000000 0.75000000000000 Cr ( 8c )
127 y+1 / 2 , − z , x+1 / 2 0.12500000000000 0.12500000000000 0.12500000000000 Fe ( 32f )
128 y+1 / 2 , z , − x+1 / 2 0.12500000000000 0.12500000000000 0.62500000000000 Fe ( 32f )
129 −z+1 / 2 , − x , − y+1 / 2 0.12500000000000 0.62500000000000 0.12500000000000 Fe ( 32f )
130 −z+1 / 2 , x , y+1 / 2 0.37500000000000 0.87500000000000 0.87500000000000 Fe ( 32f )
131 z+1 / 2 , − x , y+1 / 2 0.62500000000000 0.12500000000000 0.12500000000000 Fe ( 32f )
132 z+1 / 2 , x , − y+1 / 2 0.87500000000000 0.37500000000000 0.87500000000000 Fe ( 32f )
133 y+1 / 2 , x , z+1 / 2 0.87500000000000 0.87500000000000 0.37500000000000 Fe ( 32f )
134 y+1 / 2 , − x , − z+1 / 2 0.87500000000000 0.87500000000000 0.87500000000000 Fe ( 32f )
135 −y+1 / 2 , x , − z+1 / 2 −0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 0.37500000000000 0.37500000000000 Fe ( 32f )
136 −y+1 / 2 , − x , z+1 / 2 0.12500000000000 0.62500000000000 0.62500000000000 Fe ( 32f )
137 x+1 / 2 , z , y+1 / 2 0.37500000000000 −0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 0.37500000000000 Fe ( 32f )
138 x+1 / 2 , − z , − y+1 / 2 0.37500000000000 0.37500000000000 −0 . 1 2 5 0 0 0 0 0 0 0 0 0 0 0 Fe ( 32f )
139 −x+1 / 2 , z , − y+1 / 2 0.37500000000000 0.37500000000000 0.37500000000000 Fe ( 32f )
140 −x+1 / 2 , − z , y+1 / 2 0.62500000000000 0.12500000000000 0.62500000000000 Fe ( 32f )
141 z+1 / 2 , y , x+1 / 2 0.62500000000000 0.62500000000000 0.12500000000000 Fe ( 32f )
142 z+1 / 2 , − y , − x+1 / 2 0.62500000000000 0.62500000000000 0.62500000000000 Fe ( 32f )
143 −z+1 / 2 , y , − x+1 / 2 0.25000000000000 0.25000000000000 0.75000000000000 Ni ( 24e )
144 −z+1 / 2 , − y , x+1 / 2 0.25000000000000 0.75000000000000 0.25000000000000 Ni ( 24e )
145 x+1 / 2 , y+1 / 2 , z 0.25000000000000 0.75000000000000 0.75000000000000 Ni ( 24e )
146 x+1 / 2 , − y+1 / 2 , − z 0.75000000000000 0.25000000000000 0.25000000000000 Ni ( 24e )
147 −x+1 / 2 , y+1 / 2 , − z 0.75000000000000 0.25000000000000 0.75000000000000 Ni ( 24e )
148 −x+1 / 2 , − y+1 / 2 , z 0.75000000000000 0.75000000000000 0.25000000000000 Ni ( 24e )
149 y+1 / 2 , z+1 / 2 , x 0.50000000000000 0.50000000000000 0.50000000000000 Ni ( 4b )
150 y+1 / 2 , − z+1 / 2 , − x
151 −y+1 / 2 , z+1 / 2 , − x UB12 : A12B_cF52_225_i_a - CIF
152 −y+1 / 2 , − z+1 / 2 , x
153 z+1 / 2 , x+1 / 2 , y
# CIF f i l e
154 z+1 / 2 , − x+1 / 2 , − y
155 −z+1 / 2 , x+1 / 2 , − y
data_findsym−output
156 −z+1 / 2 , − x+1 / 2 , y
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
157 −y+1 / 2 , − x+1 / 2 , − z
158 −y+1 / 2 , x+1 / 2 , z
_chemical_name_mineral ’ ’
159 y+1 / 2 , − x+1 / 2 , z
_ c h e m i c a l _ f o r m u l a _ s u m ’U B12 ’
160 y+1 / 2 , x+1 / 2 , − z
161 −x+1 / 2 , − z+1 / 2 , − y
loop_
162 −x+1 / 2 , z+1 / 2 , y
_publ_author_name
163 x+1 / 2 , − z+1 / 2 , y
’ P i e r r e Blum ’
164 x+1 / 2 , z+1 / 2 , − y
’F \ ’{ e} l i x Bertaut ’
165 −z+1 / 2 , − y+1 / 2 , − x
_journal_name_full
166 −z+1 / 2 , y+1 / 2 , x
;
167 z+1 / 2 , − y+1 / 2 , x
Acta C r y s t a l l o g r a p h i c a
168 z+1 / 2 , y+1 / 2 , − x
;
169 −x+1 / 2 , − y+1 / 2 , − z
_journal_volume 7
170 −x+1 / 2 , y+1 / 2 , z
_ j o u r n a l _ y e a r 1954
171 x+1 / 2 , − y+1 / 2 , z
_ j o u r n a l _ p a g e _ f i r s t 81
172 x+1 / 2 , y+1 / 2 , − z
_ j o u r n a l _ p a g e _ l a s t 86
173 −y+1 / 2 , − z+1 / 2 , − x
_publ_Section_title
174 −y+1 / 2 , z+1 / 2 , x
;
175 y+1 / 2 , − z+1 / 2 , x
C o n t r i b u t i o n \ ‘ { a } l ’ \ ’ { E} t u d e d e s B o r u r e s \ ‘ { a } T e n e u r \ ’ { E} l e v \ ’ { e } e
176 y+1 / 2 , z+1 / 2 , − x
,→ en Bore
177 −z+1 / 2 , − x+1 / 2 , − y
;
178 −z+1 / 2 , x+1 / 2 , y
179 z+1 / 2 , − x+1 / 2 , y
# Found i n P e a r s o n , A l l o y s , p p . 757−759
180 z+1 / 2 , x+1 / 2 , − y
181 y+1 / 2 , x+1 / 2 , z
_ a f l o w _ p r o t o ’ A12B_cF52_225_i_a ’
182 y+1 / 2 , − x+1 / 2 , − z
_ a f l o w _ p a r a m s ’ a , y2 ’
183 −y+1 / 2 , x+1 / 2 , − z
_aflow_params_values ’ 7.468 , 0.666 ’
184 −y+1 / 2 , − x+1 / 2 , z
_ a f l o w _ S t r u k t u r b e r i c h t ’ D2_f ’
185 x+1 / 2 , z+1 / 2 , y
_ a f l o w _ P e a r s o n ’ cF52 ’
186 x+1 / 2 , − z+1 / 2 , − y
187 −x+1 / 2 , z+1 / 2 , − y
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 "
188 −x+1 / 2 , − z+1 / 2 , y
_symmetry_space_group_name_H−M " F m −3 m"
189 z+1 / 2 , y+1 / 2 , x
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225
190 z+1 / 2 , − y+1 / 2 , − x
191 −z+1 / 2 , y+1 / 2 , − x
_cell_length_a 7.46800
192 −z+1 / 2 , − y+1 / 2 , x
_cell_length_b 7.46800
_cell_length_c 7.46800
loop_
_cell_angle_alpha 90.00000
_atom_site_label
_cell_angle_beta 90.00000
_atom_site_type_symbol
_cell_angle_gamma 90.00000
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_
_atom_site_fract_x
_space_group_symop_id
_atom_site_fract_y
_space_group_symop_operation_xyz
_atom_site_fract_z
1 x,y,z
_atom_site_occupancy
2 x ,− y ,− z
Cr1 Cr 4 a 0.00000 0.00000 0.00000 1.00000
3 −x , y , − z
Ni1 Ni 4 b 0.50000 0.50000 0.50000 1.00000
4 −x , − y , z
Cr2 Cr 8 c 0.25000 0.25000 0.25000 1.00000
5 y,z,x
Cr3 Cr 24 d 0 . 0 0 0 0 0 0 . 2 5 0 0 0 0 . 2 5 0 0 0 1.00000
6 y ,− z ,− x
Ni2 Ni 24 e 0 . 2 5 0 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1.00000
7 −y , z , − x
Fe1 Fe 32 f 0 . 8 7 5 0 0 0 . 8 7 5 0 0 0 . 8 7 5 0 0 1.00000
8 −y , − z , x
Fe2 Fe 32 f 0 . 6 2 5 0 0 0 . 6 2 5 0 0 0 . 6 2 5 0 0 1.00000
9 z ,x,y
10 z , − x , − y
Model of Ferrite (cF128): A9B16C7_cF128_225_acd_2f_be - POSCAR 11 −z , x , − y
12 −z , − x , y
A9B16C7_cF128_225_acd_2f_be & a , x5 , x6 , x7 −−p a r a m s=1 1 . 4 8 , 0 . 2 5 , 0 . 8 7 5 , 0 . 6 2 5 13 −y , − x , − z
,→ & Fm(− 3 )m O_h^ 5 # 225 ( a b c d e f ^ 2 ) & cF128 & & Cr9Fe16Ni7 & 14 −y , x , z
,→ H y p o t h e t i c a l F e r r i t e & 15 y , − x , z
1.0000000000000000 16 y , x , − z
0.00000000000000 5.74000000000000 5.74000000000000 17 −x , − z , − y
5.74000000000000 0.00000000000000 5.74000000000000 18 −x , z , y

783
19 x , − z , y 124 x+1 / 2 , y , − z+1 / 2
20 x , z , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z , x+1 / 2
22 −z , y , x 127 y+1 / 2 , − z , x+1 / 2
23 z , − y , x 128 y+1 / 2 , z , − x+1 / 2
24 z , y , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x , y+1 / 2
26 −x , y , z 131 z+1 / 2 , − x , y+1 / 2
27 x , − y , z 132 z+1 / 2 , x , − y+1 / 2
28 x , y , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x , − z+1 / 2
30 −y , z , x 135 −y+1 / 2 , x , − z+1 / 2
31 y , − z , x 136 −y+1 / 2 , − x , z+1 / 2
32 y , z , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z , − y+1 / 2
34 −z , x , y 139 −x+1 / 2 , z , − y+1 / 2
35 z , − x , y 140 −x+1 / 2 , − z , y+1 / 2
36 z , x , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y , − x+1 / 2
38 y , − x , − z 143 −z+1 / 2 , y , − x+1 / 2
39 −y , x , − z 144 −z+1 / 2 , − y , x+1 / 2
40 −y , − x , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+1 / 2 , − z
42 x , − z , − y 147 −x+1 / 2 , y+1 / 2 , − z
43 −x , z , − y 148 −x+1 / 2 , − y+1 / 2 , z
44 −x , − z , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+1 / 2 , − x
46 z , − y , − x 151 −y+1 / 2 , z+1 / 2 , − x
47 −z , y , − x 152 −y+1 / 2 , − z+1 / 2 , x
48 −z , − y , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+1 / 2 , − y
50 x , − y+1 / 2 , − z+1 / 2 155 −z+1 / 2 , x+1 / 2 , − y
51 −x , y+1 / 2 , − z+1 / 2 156 −z+1 / 2 , − x+1 / 2 , y
52 −x , − y+1 / 2 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+1 / 2 , z
54 y , − z+1 / 2 , − x+1 / 2 159 y+1 / 2 , − x+1 / 2 , z
55 −y , z+1 / 2 , − x+1 / 2 160 y+1 / 2 , x+1 / 2 , − z
56 −y , − z+1 / 2 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+1 / 2 , y
58 z , − x+1 / 2 , − y+1 / 2 163 x+1 / 2 , − z+1 / 2 , y
59 −z , x+1 / 2 , − y+1 / 2 164 x+1 / 2 , z+1 / 2 , − y
60 −z , − x+1 / 2 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+1 / 2 , x
62 −y , x+1 / 2 , z+1 / 2 167 z+1 / 2 , − y+1 / 2 , x
63 y , − x+1 / 2 , z+1 / 2 168 z+1 / 2 , y+1 / 2 , − x
64 y , x+1 / 2 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+1 / 2 , z
66 −x , z+1 / 2 , y+1 / 2 171 x+1 / 2 , − y+1 / 2 , z
67 x , − z+1 / 2 , y+1 / 2 172 x+1 / 2 , y+1 / 2 , − z
68 x , z+1 / 2 , − y+1 / 2 173 −y+1 / 2 , − z+1 / 2 , − x
69 −z , − y+1 / 2 , − x+1 / 2 174 −y+1 / 2 , z+1 / 2 , x
70 −z , y+1 / 2 , x+1 / 2 175 y+1 / 2 , − z+1 / 2 , x
71 z , − y+1 / 2 , x+1 / 2 176 y+1 / 2 , z+1 / 2 , − x
72 z , y+1 / 2 , − x+1 / 2 177 −z+1 / 2 , − x+1 / 2 , − y
73 −x , − y+1 / 2 , − z+1 / 2 178 −z+1 / 2 , x+1 / 2 , y
74 −x , y+1 / 2 , z+1 / 2 179 z+1 / 2 , − x+1 / 2 , y
75 x , − y+1 / 2 , z+1 / 2 180 z+1 / 2 , x+1 / 2 , − y
76 x , y+1 / 2 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+1 / 2 , − z
78 −y , z+1 / 2 , x+1 / 2 183 −y+1 / 2 , x+1 / 2 , − z
79 y , − z+1 / 2 , x+1 / 2 184 −y+1 / 2 , − x+1 / 2 , z
80 y , z+1 / 2 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+1 / 2 , − y
82 −z , x+1 / 2 , y+1 / 2 187 −x+1 / 2 , z+1 / 2 , − y
83 z , − x+1 / 2 , y+1 / 2 188 −x+1 / 2 , − z+1 / 2 , y
84 z , x+1 / 2 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+1 / 2 , − x
86 y , − x+1 / 2 , − z+1 / 2 191 −z+1 / 2 , y+1 / 2 , − x
87 −y , x+1 / 2 , − z+1 / 2 192 −z+1 / 2 , − y+1 / 2 , x
88 −y , − x+1 / 2 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+1 / 2 , − y+1 / 2 _atom_site_label
91 −x , z+1 / 2 , − y+1 / 2 _atom_site_type_symbol
92 −x , − z+1 / 2 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+1 / 2 , − x+1 / 2 _atom_site_fract_x
95 −z , y+1 / 2 , − x+1 / 2 _atom_site_fract_y
96 −z , − y+1 / 2 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y , − z+1 / 2 U1 U 4 a 0.00000 0.00000 0.00000 1.00000
99 −x+1 / 2 , y , − z+1 / 2 B1 B 48 i 0 . 5 0 0 0 0 0 . 6 6 6 0 0 0 . 6 6 6 0 0 1 . 0 0 0 0 0
100 −x+1 / 2 , − y , z+1 / 2
101 y+1 / 2 , z , x+1 / 2 UB12 : A12B_cF52_225_i_a - POSCAR
102 y+1 / 2 , − z , − x+1 / 2
103 −y+1 / 2 , z , − x+1 / 2
A12B_cF52_225_i_a & a , y2 −−p a r a m s=7 . 4 6 8 , 0 . 6 6 6 & Fm(− 3 )m O_h^ 5 # 225 ( a i
104 −y+1 / 2 , − z , x+1 / 2
,→ ) & cF52 & D2_f & UB12 & & P . Blum and F . B e r t a u t , A c t a C r y s t .
105 z+1 / 2 , x , y+1 / 2
,→ 7 , 81−86 ( 1954 )
106 z+1 / 2 , − x , − y+1 / 2
1.0000000000000000
107 −z+1 / 2 , x , − y+1 / 2
0.00000000000000 3.73400000000000 3.73400000000000
108 −z+1 / 2 , − x , y+1 / 2
3.73400000000000 0.00000000000000 3.73400000000000
109 −y+1 / 2 , − x , − z+1 / 2
3.73400000000000 3.73400000000000 0.00000000000000
110 −y+1 / 2 , x , z+1 / 2
B U
111 y+1 / 2 , − x , z+1 / 2
12 1
112 y+1 / 2 , x , − z+1 / 2
Direct
113 −x+1 / 2 , − z , − y+1 / 2
0.16800000000000 0.50000000000000 0.50000000000000 B ( 48i )
114 −x+1 / 2 , z , y+1 / 2
0.16800000000000 0.50000000000000 0.83200000000000 B ( 48i )
115 x+1 / 2 , − z , y+1 / 2
0.16800000000000 0.83200000000000 0.50000000000000 B ( 48i )
116 x+1 / 2 , z , − y+1 / 2
0.50000000000000 0.16800000000000 0.50000000000000 B ( 48i )
117 −z+1 / 2 , − y , − x+1 / 2
0.50000000000000 0.16800000000000 0.83200000000000 B ( 48i )
118 −z+1 / 2 , y , x+1 / 2
0.50000000000000 0.50000000000000 0.16800000000000 B ( 48i )
119 z+1 / 2 , − y , x+1 / 2
0.50000000000000 0.50000000000000 0.83200000000000 B ( 48i )
120 z+1 / 2 , y , − x+1 / 2
0.50000000000000 0.83200000000000 0.16800000000000 B ( 48i )
121 −x+1 / 2 , − y , − z+1 / 2
0.50000000000000 0.83200000000000 0.50000000000000 B ( 48i )
122 −x+1 / 2 , y , z+1 / 2
0.83200000000000 0.16800000000000 0.50000000000000 B ( 48i )
123 x+1 / 2 , − y , z+1 / 2
0.83200000000000 0.50000000000000 0.16800000000000 B ( 48i )

784
 0.83200000000000 0.50000000000000 0.50000000000000 B ( 48i ) 54 y , − z+1 / 2 , − x+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 U ( 4a ) 55 −y , z+1 / 2 , − x+1 / 2
56 −y , − z+1 / 2 , x+1 / 2
Fluorite (CaF2 , C1): AB2_cF12_225_a_c - CIF 57 z , x+1 / 2 , y+1 / 2
58 z , − x+1 / 2 , − y+1 / 2
59 −z , x+1 / 2 , − y+1 / 2
# CIF f i l e
60 −z , − x+1 / 2 , y+1 / 2
61 −y , − x+1 / 2 , − z+1 / 2
data_findsym−output
62 −y , x+1 / 2 , z+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
63 y , − x+1 / 2 , z+1 / 2
64 y , x+1 / 2 , − z+1 / 2
_chemical_name_mineral ’ F l u o r i t e ’
65 −x , − z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ca F2 ’
66 −x , z+1 / 2 , y+1 / 2
67 x , − z+1 / 2 , y+1 / 2
loop_
68 x , z+1 / 2 , − y+1 / 2
_publ_author_name
69 −z , − y+1 / 2 , − x+1 / 2
’ S. Speziale ’
70 −z , y+1 / 2 , x+1 / 2
’ T . S . Duffy ’
71 z , − y+1 / 2 , x+1 / 2
_journal_name_full
72 z , y+1 / 2 , − x+1 / 2
;
73 −x , − y+1 / 2 , − z+1 / 2
P h y s i c s and C h e m i s t r y o f M i n e r a l s
74 −x , y+1 / 2 , z+1 / 2
;
75 x , − y+1 / 2 , z+1 / 2
_ j o u r n a l _ v o l u m e 29
76 x , y+1 / 2 , − z+1 / 2
_ j o u r n a l _ y e a r 2002
77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 465
78 −y , z+1 / 2 , x+1 / 2
_ j o u r n a l _ p a g e _ l a s t 472
79 y , − z+1 / 2 , x+1 / 2
_publ_Section_title
80 y , z+1 / 2 , − x+1 / 2
;
81 −z , − x+1 / 2 , − y+1 / 2
S i n g l e − c r y s t a l e l a s t i c c o n s t a n t s o f f l u o r i t e ( CaF$_2$ ) t o 9 . 3 GPa
82 −z , x+1 / 2 , y+1 / 2
;
83 z , − x+1 / 2 , y+1 / 2
84 z , x+1 / 2 , − y+1 / 2
# Found i n AMS D a t a b a s e
85 y , x+1 / 2 , z+1 / 2
86 y , − x+1 / 2 , − z+1 / 2
_ a f l o w _ p r o t o ’ AB2_cF12_225_a_c ’
87 −y , x+1 / 2 , − z+1 / 2
_aflow_params ’a ’
88 −y , − x+1 / 2 , z+1 / 2
_aflow_params_values ’ 5.4631 ’
89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’C1 ’
90 x , − z+1 / 2 , − y+1 / 2
_ a f l o w _ P e a r s o n ’ cF12 ’
91 −x , z+1 / 2 , − y+1 / 2
92 −x , − z+1 / 2 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 "
93 z , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " F m −3 m"
94 z , − y+1 / 2 , − x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225
95 −z , y+1 / 2 , − x+1 / 2
96 −z , − y+1 / 2 , x+1 / 2
_cell_length_a 5.46310
97 x+1 / 2 , y , z+1 / 2
_cell_length_b 5.46310
98 x+1 / 2 , − y , − z+1 / 2
_cell_length_c 5.46310
99 −x+1 / 2 , y , − z+1 / 2
_cell_angle_alpha 90.00000
100 −x+1 / 2 , − y , z+1 / 2
_cell_angle_beta 90.00000
101 y+1 / 2 , z , x+1 / 2
_cell_angle_gamma 90.00000
102 y+1 / 2 , − z , − x+1 / 2
103 −y+1 / 2 , z , − x+1 / 2
loop_
104 −y+1 / 2 , − z , x+1 / 2
_space_group_symop_id
105 z+1 / 2 , x , y+1 / 2
_space_group_symop_operation_xyz
106 z+1 / 2 , − x , − y+1 / 2
1 x,y,z
107 −z+1 / 2 , x , − y+1 / 2
2 x ,− y ,− z
108 −z+1 / 2 , − x , y+1 / 2
3 −x , y , − z
109 −y+1 / 2 , − x , − z+1 / 2
4 −x , − y , z
110 −y+1 / 2 , x , z+1 / 2
5 y,z,x
111 y+1 / 2 , − x , z+1 / 2
6 y ,− z ,− x
112 y+1 / 2 , x , − z+1 / 2
7 −y , z , − x
113 −x+1 / 2 , − z , − y+1 / 2
8 −y , − z , x
114 −x+1 / 2 , z , y+1 / 2
9 z ,x,y
115 x+1 / 2 , − z , y+1 / 2
10 z , − x , − y
116 x+1 / 2 , z , − y+1 / 2
11 −z , x , − y
117 −z+1 / 2 , − y , − x+1 / 2
12 −z , − x , y
118 −z+1 / 2 , y , x+1 / 2
13 −y , − x , − z
119 z+1 / 2 , − y , x+1 / 2
14 −y , x , z
120 z+1 / 2 , y , − x+1 / 2
15 y , − x , z
121 −x+1 / 2 , − y , − z+1 / 2
16 y , x , − z
122 −x+1 / 2 , y , z+1 / 2
17 −x , − z , − y
123 x+1 / 2 , − y , z+1 / 2
18 −x , z , y
124 x+1 / 2 , y , − z+1 / 2
19 x , − z , y
125 −y+1 / 2 , − z , − x+1 / 2
20 x , z , − y
126 −y+1 / 2 , z , x+1 / 2
21 −z , − y , − x
127 y+1 / 2 , − z , x+1 / 2
22 −z , y , x
128 y+1 / 2 , z , − x+1 / 2
23 z , − y , x
129 −z+1 / 2 , − x , − y+1 / 2
24 z , y , − x
130 −z+1 / 2 , x , y+1 / 2
25 −x , − y , − z
131 z+1 / 2 , − x , y+1 / 2
26 −x , y , z
132 z+1 / 2 , x , − y+1 / 2
27 x , − y , z
133 y+1 / 2 , x , z+1 / 2
28 x , y , − z
134 y+1 / 2 , − x , − z+1 / 2
29 −y , − z , − x
135 −y+1 / 2 , x , − z+1 / 2
30 −y , z , x
136 −y+1 / 2 , − x , z+1 / 2
31 y , − z , x
137 x+1 / 2 , z , y+1 / 2
32 y , z , − x
138 x+1 / 2 , − z , − y+1 / 2
33 −z , − x , − y
139 −x+1 / 2 , z , − y+1 / 2
34 −z , x , y
140 −x+1 / 2 , − z , y+1 / 2
35 z , − x , y
141 z+1 / 2 , y , x+1 / 2
36 z , x , − y
142 z+1 / 2 , − y , − x+1 / 2
37 y , x , z
143 −z+1 / 2 , y , − x+1 / 2
38 y , − x , − z
144 −z+1 / 2 , − y , x+1 / 2
39 −y , x , − z
145 x+1 / 2 , y+1 / 2 , z
40 −y , − x , z
146 x+1 / 2 , − y+1 / 2 , − z
41 x , z , y
147 −x+1 / 2 , y+1 / 2 , − z
42 x , − z , − y
148 −x+1 / 2 , − y+1 / 2 , z
43 −x , z , − y
149 y+1 / 2 , z+1 / 2 , x
44 −x , − z , y
150 y+1 / 2 , − z+1 / 2 , − x
45 z , y , x
151 −y+1 / 2 , z+1 / 2 , − x
46 z , − y , − x
152 −y+1 / 2 , − z+1 / 2 , x
47 −z , y , − x
153 z+1 / 2 , x+1 / 2 , y
48 −z , − y , x
154 z+1 / 2 , − x+1 / 2 , − y
49 x , y+1 / 2 , z+1 / 2
155 −z+1 / 2 , x+1 / 2 , − y
50 x , − y+1 / 2 , − z+1 / 2
156 −z+1 / 2 , − x+1 / 2 , y
51 −x , y+1 / 2 , − z+1 / 2
157 −y+1 / 2 , − x+1 / 2 , − z
52 −x , − y+1 / 2 , z+1 / 2
158 −y+1 / 2 , x+1 / 2 , z
53 y , z+1 / 2 , x+1 / 2

785
159 y+1 / 2 , − x+1 / 2 , z _ c e l l _ a n g l e _ a l p h a 90.00000
160 y+1 / 2 , x+1 / 2 , − z _ c e l l _ a n g l e _ b e t a 90.00000
161 −x+1 / 2 , − z+1 / 2 , − y _cell_angle_gamma 90.00000
162 −x+1 / 2 , z+1 / 2 , y
163 x+1 / 2 , − z+1 / 2 , y loop_
164 x+1 / 2 , z+1 / 2 , − y _space_group_symop_id
165 −z+1 / 2 , − y+1 / 2 , − x _space_group_symop_operation_xyz
166 −z+1 / 2 , y+1 / 2 , x 1 x,y,z
167 z+1 / 2 , − y+1 / 2 , x 2 x ,− y ,− z
168 z+1 / 2 , y+1 / 2 , − x 3 −x , y , − z
169 −x+1 / 2 , − y+1 / 2 , − z 4 −x , − y , z
170 −x+1 / 2 , y+1 / 2 , z 5 y,z,x
171 x+1 / 2 , − y+1 / 2 , z 6 y ,− z ,− x
172 x+1 / 2 , y+1 / 2 , − z 7 −y , z , − x
173 −y+1 / 2 , − z+1 / 2 , − x 8 −y , − z , x
174 −y+1 / 2 , z+1 / 2 , x 9 z ,x,y
175 y+1 / 2 , − z+1 / 2 , x 10 z , − x , − y
176 y+1 / 2 , z+1 / 2 , − x 11 −z , x , − y
177 −z+1 / 2 , − x+1 / 2 , − y 12 −z , − x , y
178 −z+1 / 2 , x+1 / 2 , y 13 −y , − x , − z
179 z+1 / 2 , − x+1 / 2 , y 14 −y , x , z
180 z+1 / 2 , x+1 / 2 , − y 15 y , − x , z
181 y+1 / 2 , x+1 / 2 , z 16 y , x , − z
182 y+1 / 2 , − x+1 / 2 , − z 17 −x , − z , − y
183 −y+1 / 2 , x+1 / 2 , − z 18 −x , z , y
184 −y+1 / 2 , − x+1 / 2 , z 19 x , − z , y
185 x+1 / 2 , z+1 / 2 , y 20 x , z , − y
186 x+1 / 2 , − z+1 / 2 , − y 21 −z , − y , − x
187 −x+1 / 2 , z+1 / 2 , − y 22 −z , y , x
188 −x+1 / 2 , − z+1 / 2 , y 23 z , − y , x
189 z+1 / 2 , y+1 / 2 , x 24 z , y , − x
190 z+1 / 2 , − y+1 / 2 , − x 25 −x , − y , − z
191 −z+1 / 2 , y+1 / 2 , − x 26 −x , y , z
192 −z+1 / 2 , − y+1 / 2 , x 27 x , − y , z
28 x , y , − z
loop_ 29 −y , − z , − x
_atom_site_label 30 −y , z , x
_atom_site_type_symbol 31 y , − z , x
_atom_site_symmetry_multiplicity 32 y , z , − x
_atom_site_Wyckoff_label 33 −z , − x , − y
_atom_site_fract_x 34 −z , x , y
_atom_site_fract_y 35 z , − x , y
_atom_site_fract_z 36 z , x , − y
_atom_site_occupancy 37 y , x , z
Ca1 Ca 4 a 0.00000 0.00000 0.00000 1.00000 38 y , − x , − z
F1 F 8 c 0.25000 0.25000 0.25000 1.00000 39 −y , x , − z
40 −y , − x , z
Fluorite (CaF2 , C1): AB2_cF12_225_a_c - POSCAR 41 x , z , y
42 x , − z , − y
43 −x , z , − y
AB2_cF12_225_a_c & a −−p a r a m s= 5 . 4 6 3 1 & Fm(− 3 )m O_h^ 5 # 225 ( a c ) & cF12
44 −x , − z , y
,→ & C1 & CaF2 & F l u o r i t e & S . S p e z i a l e and T . S . Duffy , P h y s .
45 z , y , x
,→ Chem. M i n e r a l s 29 , 465−472 ( 2002 )
46 z , − y , − x
1.0000000000000000
47 −z , y , − x
0.00000000000000 2.73155000000000 2.73155000000000
48 −z , − y , x
2.73155000000000 0.00000000000000 2.73155000000000
49 x , y+1 / 2 , z+1 / 2
2.73155000000000 2.73155000000000 0.00000000000000
50 x , − y+1 / 2 , − z+1 / 2
Ca F
51 −x , y+1 / 2 , − z+1 / 2
1 2
52 −x , − y+1 / 2 , z+1 / 2
Direct
53 y , z+1 / 2 , x+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Ca ( 4a )
54 y , − z+1 / 2 , − x+1 / 2
0.25000000000000 0.25000000000000 0.25000000000000 F ( 8c )
55 −y , z+1 / 2 , − x+1 / 2
0.75000000000000 0.75000000000000 0.75000000000000 F ( 8c )
56 −y , − z+1 / 2 , x+1 / 2
57 z , x+1 / 2 , y+1 / 2
Cr23 C6 (D84 ): A6B23_cF116_225_e_acfh - CIF 58 z , − x+1 / 2 , − y+1 / 2
59 −z , x+1 / 2 , − y+1 / 2
# CIF f i l e 60 −z , − x+1 / 2 , y+1 / 2
61 −y , − x+1 / 2 , − z+1 / 2
data_findsym−output 62 −y , x+1 / 2 , z+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 63 y , − x+1 / 2 , z+1 / 2
64 y , x+1 / 2 , − z+1 / 2
_chemical_name_mineral ’ ’ 65 −x , − z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr23 C6 ’ 66 −x , z+1 / 2 , y+1 / 2
67 x , − z+1 / 2 , y+1 / 2
loop_ 68 x , z+1 / 2 , − y+1 / 2
_publ_author_name 69 −z , − y+1 / 2 , − x+1 / 2
’ A. L . Bowman ’ 70 −z , y+1 / 2 , x+1 / 2
’ G. P . Arnold ’ 71 z , − y+1 / 2 , x+1 / 2
’ E . K. Storms ’ 72 z , y+1 / 2 , − x+1 / 2
’ N. G. Nereson ’ 73 −x , − y+1 / 2 , − z+1 / 2
_journal_name_full 74 −x , y+1 / 2 , z+1 / 2
; 75 x , − y+1 / 2 , z+1 / 2
Acta C r y s t a l l o g r a p h i c a B 76 x , y+1 / 2 , − z+1 / 2
; 77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ v o l u m e 28 78 −y , z+1 / 2 , x+1 / 2
_ j o u r n a l _ y e a r 1972 79 y , − z+1 / 2 , x+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 3102 80 y , z+1 / 2 , − x+1 / 2
_ j o u r n a l _ p a g e _ l a s t 3103 81 −z , − x+1 / 2 , − y+1 / 2
_publ_Section_title 82 −z , x+1 / 2 , y+1 / 2
; 83 z , − x+1 / 2 , y+1 / 2
The c r y s t a l s t r u c t u r e o f Cr$_ { 23 } $C$_6$ 84 z , x+1 / 2 , − y+1 / 2
; 85 y , x+1 / 2 , z+1 / 2
86 y , − x+1 / 2 , − z+1 / 2
_ a f l o w _ p r o t o ’ A6B23_cF116_225_e_acfh ’ 87 −y , x+1 / 2 , − z+1 / 2
_ a f l o w _ p a r a m s ’ a , x3 , x4 , y5 ’ 88 −y , − x+1 / 2 , z+1 / 2
_aflow_params_values ’ 10.65 , 0.2765 , 0.6191 , 0.6699 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ D8_4 ’ 90 x , − z+1 / 2 , − y+1 / 2
_ a f l o w _ P e a r s o n ’ cF116 ’ 91 −x , z+1 / 2 , − y+1 / 2
92 −x , − z+1 / 2 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 " 93 z , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " F m −3 m" 94 z , − y+1 / 2 , − x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225 95 −z , y+1 / 2 , − x+1 / 2
96 −z , − y+1 / 2 , x+1 / 2
_cell_length_a 10.65000 97 x+1 / 2 , y , z+1 / 2
_cell_length_b 10.65000 98 x+1 / 2 , − y , − z+1 / 2
_cell_length_c 10.65000

786
99 −x+1 / 2 , y , − z+1 / 2 Cr2 Cr 8 c 0.25000 0.25000 0.25000 1.00000
100 −x+1 / 2 , − y , z+1 / 2 C1 C 24 e 0.27650 0.00000 0.00000 1.00000
101 y+1 / 2 , z , x+1 / 2 Cr3 Cr 32 f 0.61910 0.61910 0.61910 1.00000
102 y+1 / 2 , − z , − x+1 / 2 Cr4 Cr 48 h 0.00000 0.66990 0.66990 1.00000
103 −y+1 / 2 , z , − x+1 / 2
104 −y+1 / 2 , − z , x+1 / 2 Cr23 C6 (D84 ): A6B23_cF116_225_e_acfh - POSCAR
105 z+1 / 2 , x , y+1 / 2
106 z+1 / 2 , − x , − y+1 / 2
A6B23_cF116_225_e_acfh & a , x3 , x4 , y5 −−p a r a m s=1 0 . 6 5 , 0 . 2 7 6 5 , 0 . 6 1 9 1 , 0 . 6 6 9 9
107 −z+1 / 2 , x , − y+1 / 2
,→ & Fm(− 3 )m O_h^ 5 # 225 ( a c e f h ) & cF116 & D8_4 & Cr23C6 & & A.
108 −z+1 / 2 , − x , y+1 / 2
,→ L . Bowman , G. P . Arnold , E . K. S t o r m s and N. G. Nereson , A c t a
109 −y+1 / 2 , − x , − z+1 / 2
,→ C r y s t . B 28 , 3102−3103 ( 1972 )
110 −y+1 / 2 , x , z+1 / 2
1.0000000000000000
111 y+1 / 2 , − x , z+1 / 2
0.00000000000000 5.32500000000000 5.32500000000000
112 y+1 / 2 , x , − z+1 / 2
5.32500000000000 0.00000000000000 5.32500000000000
113 −x+1 / 2 , − z , − y+1 / 2
5.32500000000000 5.32500000000000 0.00000000000000
114 −x+1 / 2 , z , y+1 / 2
C Cr
115 x+1 / 2 , − z , y+1 / 2
6 23
116 x+1 / 2 , z , − y+1 / 2
Direct
117 −z+1 / 2 , − y , − x+1 / 2
0.27650000000000 0.27650000000000 0.72350000000000 C ( 24e )
118 −z+1 / 2 , y , x+1 / 2
0.27650000000000 0.72350000000000 0.27650000000000 C ( 24e )
119 z+1 / 2 , − y , x+1 / 2
0.27650000000000 0.72350000000000 0.72350000000000 C ( 24e )
120 z+1 / 2 , y , − x+1 / 2
0.72350000000000 0.27650000000000 0.27650000000000 C ( 24e )
121 −x+1 / 2 , − y , − z+1 / 2
0.72350000000000 0.27650000000000 0.72350000000000 C ( 24e )
122 −x+1 / 2 , y , z+1 / 2
0.72350000000000 0.72350000000000 0.27650000000000 C ( 24e )
123 x+1 / 2 , − y , z+1 / 2
−0 . 1 4 2 7 0 0 0 0 0 0 0 0 0 0 0.38090000000000 0.38090000000000 Cr ( 32f )
124 x+1 / 2 , y , − z+1 / 2
0.14270000000000 0.61910000000000 0.61910000000000 Cr ( 32f )
125 −y+1 / 2 , − z , − x+1 / 2
0 . 3 8 0 9 0 0 0 0 0 0 0 0 0 0 −0 . 1 4 2 7 0 0 0 0 0 0 0 0 0 0 0.38090000000000 Cr ( 32f )
126 −y+1 / 2 , z , x+1 / 2
0.38090000000000 0 . 3 8 0 9 0 0 0 0 0 0 0 0 0 0 −0 . 1 4 2 7 0 0 0 0 0 0 0 0 0 0 Cr ( 32f )
127 y+1 / 2 , − z , x+1 / 2
0.38090000000000 0.38090000000000 0.38090000000000 Cr ( 32f )
128 y+1 / 2 , z , − x+1 / 2
0.61910000000000 0.14270000000000 0.61910000000000 Cr ( 32f )
129 −z+1 / 2 , − x , − y+1 / 2
0.61910000000000 0.61910000000000 0.14270000000000 Cr ( 32f )
130 −z+1 / 2 , x , y+1 / 2
0.61910000000000 0.61910000000000 0.61910000000000 Cr ( 32f )
131 z+1 / 2 , − x , y+1 / 2
0.00000000000000 0.00000000000000 0.33980000000000 Cr ( 48h )
132 z+1 / 2 , x , − y+1 / 2
0.00000000000000 0.00000000000000 0.66020000000000 Cr ( 48h )
133 y+1 / 2 , x , z+1 / 2
0.00000000000000 0.33980000000000 0.00000000000000 Cr ( 48h )
134 y+1 / 2 , − x , − z+1 / 2
0.00000000000000 0.33980000000000 0.66020000000000 Cr ( 48h )
135 −y+1 / 2 , x , − z+1 / 2
0.00000000000000 0.66020000000000 0.00000000000000 Cr ( 48h )
136 −y+1 / 2 , − x , z+1 / 2
0.00000000000000 0.66020000000000 0.33980000000000 Cr ( 48h )
137 x+1 / 2 , z , y+1 / 2
0.33980000000000 0.00000000000000 0.00000000000000 Cr ( 48h )
138 x+1 / 2 , − z , − y+1 / 2
0.33980000000000 0.00000000000000 0.66020000000000 Cr ( 48h )
139 −x+1 / 2 , z , − y+1 / 2
0.33980000000000 0.66020000000000 0.00000000000000 Cr ( 48h )
140 −x+1 / 2 , − z , y+1 / 2
0.66020000000000 0.00000000000000 0.00000000000000 Cr ( 48h )
141 z+1 / 2 , y , x+1 / 2
0.66020000000000 0.00000000000000 0.33980000000000 Cr ( 48h )
142 z+1 / 2 , − y , − x+1 / 2
0.66020000000000 0.33980000000000 0.00000000000000 Cr ( 48h )
143 −z+1 / 2 , y , − x+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 4a )
144 −z+1 / 2 , − y , x+1 / 2
0.25000000000000 0.25000000000000 0.25000000000000 Cr ( 8c )
145 x+1 / 2 , y+1 / 2 , z
0.75000000000000 0.75000000000000 0.75000000000000 Cr ( 8c )
146 x+1 / 2 , − y+1 / 2 , − z
147 −x+1 / 2 , y+1 / 2 , − z
148 −x+1 / 2 , − y+1 / 2 , z Heusler (L21 ): AB2C_cF16_225_a_c_b - CIF
149 y+1 / 2 , z+1 / 2 , x
150 y+1 / 2 , − z+1 / 2 , − x # CIF f i l e
151 −y+1 / 2 , z+1 / 2 , − x
152 −y+1 / 2 , − z+1 / 2 , x data_findsym−output
153 z+1 / 2 , x+1 / 2 , y _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
154 z+1 / 2 , − x+1 / 2 , − y
155 −z+1 / 2 , x+1 / 2 , − y _chemical_name_mineral ’ Heusler ’
156 −z+1 / 2 , − x+1 / 2 , y _ c h e m i c a l _ f o r m u l a _ s u m ’ Al Cu2 Mn’
157 −y+1 / 2 , − x+1 / 2 , − z
158 −y+1 / 2 , x+1 / 2 , z loop_
159 y+1 / 2 , − x+1 / 2 , z _publ_author_name
160 y+1 / 2 , x+1 / 2 , − z ’ A. J . B r a d l e y ’
161 −x+1 / 2 , − z+1 / 2 , − y ’ J . W. Rodgers ’
162 −x+1 / 2 , z+1 / 2 , y _journal_name_full
163 x+1 / 2 , − z+1 / 2 , y ;
164 x+1 / 2 , z+1 / 2 , − y P r o c e e d i n g s o f t h e R o y a l S o c i e t y o f London , S e r i e s A
165 −z+1 / 2 , − y+1 / 2 , − x ;
166 −z+1 / 2 , y+1 / 2 , x _ j o u r n a l _ v o l u m e 144
167 z+1 / 2 , − y+1 / 2 , x _ j o u r n a l _ y e a r 1934
168 z+1 / 2 , y+1 / 2 , − x _ j o u r n a l _ p a g e _ f i r s t 340
169 −x+1 / 2 , − y+1 / 2 , − z _ j o u r n a l _ p a g e _ l a s t 359
170 −x+1 / 2 , y+1 / 2 , z _publ_Section_title
171 x+1 / 2 , − y+1 / 2 , z ;
172 x+1 / 2 , y+1 / 2 , − z The C r y s t a l S t r u c t u r e o f H e u s l e r A l l o y s
173 −y+1 / 2 , − z+1 / 2 , − x ;
174 −y+1 / 2 , z+1 / 2 , x
175 y+1 / 2 , − z+1 / 2 , x _ a f l o w _ p r o t o ’ AB2C_cF16_225_a_c_b ’
176 y+1 / 2 , z+1 / 2 , − x _aflow_params ’a ’
177 −z+1 / 2 , − x+1 / 2 , − y _aflow_params_values ’ 5.95 ’
178 −z+1 / 2 , x+1 / 2 , y _ a f l o w _ S t r u k t u r b e r i c h t ’ L2_1 ’
179 z+1 / 2 , − x+1 / 2 , y _ a f l o w _ P e a r s o n ’ cF16 ’
180 z+1 / 2 , x+1 / 2 , − y
181 y+1 / 2 , x+1 / 2 , z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 "
182 y+1 / 2 , − x+1 / 2 , − z _symmetry_space_group_name_H−M " F m −3 m"
183 −y+1 / 2 , x+1 / 2 , − z _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225
184 −y+1 / 2 , − x+1 / 2 , z
185 x+1 / 2 , z+1 / 2 , y _cell_length_a 5.95000
186 x+1 / 2 , − z+1 / 2 , − y _cell_length_b 5.95000
187 −x+1 / 2 , z+1 / 2 , − y _cell_length_c 5.95000
188 −x+1 / 2 , − z+1 / 2 , y _cell_angle_alpha 90.00000
189 z+1 / 2 , y+1 / 2 , x _cell_angle_beta 90.00000
190 z+1 / 2 , − y+1 / 2 , − x _cell_angle_gamma 90.00000
191 −z+1 / 2 , y+1 / 2 , − x
192 −z+1 / 2 , − y+1 / 2 , x loop_
_space_group_symop_id
loop_ _space_group_symop_operation_xyz
_atom_site_label 1 x,y,z
_atom_site_type_symbol 2 x ,− y ,− z
_atom_site_symmetry_multiplicity 3 −x , y , − z
_atom_site_Wyckoff_label 4 −x , − y , z
_atom_site_fract_x 5 y,z,x
_atom_site_fract_y 6 y ,− z ,− x
_atom_site_fract_z 7 −y , z , − x
_atom_site_occupancy 8 −y , − z , x
Cr1 Cr 4 a 0.00000 0.00000 0.00000 1.00000 9 z ,x,y
10 z , − x , − y

787
11 −z , x , − y 116 x+1 / 2 , z , − y+1 / 2
12 −z , − x , y 117 −z+1 / 2 , − y , − x+1 / 2
13 −y , − x , − z 118 −z+1 / 2 , y , x+1 / 2
14 −y , x , z 119 z+1 / 2 , − y , x+1 / 2
15 y , − x , z 120 z+1 / 2 , y , − x+1 / 2
16 y , x , − z 121 −x+1 / 2 , − y , − z+1 / 2
17 −x , − z , − y 122 −x+1 / 2 , y , z+1 / 2
18 −x , z , y 123 x+1 / 2 , − y , z+1 / 2
19 x , − z , y 124 x+1 / 2 , y , − z+1 / 2
20 x , z , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z , x+1 / 2
22 −z , y , x 127 y+1 / 2 , − z , x+1 / 2
23 z , − y , x 128 y+1 / 2 , z , − x+1 / 2
24 z , y , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x , y+1 / 2
26 −x , y , z 131 z+1 / 2 , − x , y+1 / 2
27 x , − y , z 132 z+1 / 2 , x , − y+1 / 2
28 x , y , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x , − z+1 / 2
30 −y , z , x 135 −y+1 / 2 , x , − z+1 / 2
31 y , − z , x 136 −y+1 / 2 , − x , z+1 / 2
32 y , z , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z , − y+1 / 2
34 −z , x , y 139 −x+1 / 2 , z , − y+1 / 2
35 z , − x , y 140 −x+1 / 2 , − z , y+1 / 2
36 z , x , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y , − x+1 / 2
38 y , − x , − z 143 −z+1 / 2 , y , − x+1 / 2
39 −y , x , − z 144 −z+1 / 2 , − y , x+1 / 2
40 −y , − x , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+1 / 2 , − z
42 x , − z , − y 147 −x+1 / 2 , y+1 / 2 , − z
43 −x , z , − y 148 −x+1 / 2 , − y+1 / 2 , z
44 −x , − z , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+1 / 2 , − x
46 z , − y , − x 151 −y+1 / 2 , z+1 / 2 , − x
47 −z , y , − x 152 −y+1 / 2 , − z+1 / 2 , x
48 −z , − y , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+1 / 2 , − y
50 x , − y+1 / 2 , − z+1 / 2 155 −z+1 / 2 , x+1 / 2 , − y
51 −x , y+1 / 2 , − z+1 / 2 156 −z+1 / 2 , − x+1 / 2 , y
52 −x , − y+1 / 2 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+1 / 2 , z
54 y , − z+1 / 2 , − x+1 / 2 159 y+1 / 2 , − x+1 / 2 , z
55 −y , z+1 / 2 , − x+1 / 2 160 y+1 / 2 , x+1 / 2 , − z
56 −y , − z+1 / 2 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+1 / 2 , y
58 z , − x+1 / 2 , − y+1 / 2 163 x+1 / 2 , − z+1 / 2 , y
59 −z , x+1 / 2 , − y+1 / 2 164 x+1 / 2 , z+1 / 2 , − y
60 −z , − x+1 / 2 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+1 / 2 , x
62 −y , x+1 / 2 , z+1 / 2 167 z+1 / 2 , − y+1 / 2 , x
63 y , − x+1 / 2 , z+1 / 2 168 z+1 / 2 , y+1 / 2 , − x
64 y , x+1 / 2 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+1 / 2 , z
66 −x , z+1 / 2 , y+1 / 2 171 x+1 / 2 , − y+1 / 2 , z
67 x , − z+1 / 2 , y+1 / 2 172 x+1 / 2 , y+1 / 2 , − z
68 x , z+1 / 2 , − y+1 / 2 173 −y+1 / 2 , − z+1 / 2 , − x
69 −z , − y+1 / 2 , − x+1 / 2 174 −y+1 / 2 , z+1 / 2 , x
70 −z , y+1 / 2 , x+1 / 2 175 y+1 / 2 , − z+1 / 2 , x
71 z , − y+1 / 2 , x+1 / 2 176 y+1 / 2 , z+1 / 2 , − x
72 z , y+1 / 2 , − x+1 / 2 177 −z+1 / 2 , − x+1 / 2 , − y
73 −x , − y+1 / 2 , − z+1 / 2 178 −z+1 / 2 , x+1 / 2 , y
74 −x , y+1 / 2 , z+1 / 2 179 z+1 / 2 , − x+1 / 2 , y
75 x , − y+1 / 2 , z+1 / 2 180 z+1 / 2 , x+1 / 2 , − y
76 x , y+1 / 2 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+1 / 2 , − z
78 −y , z+1 / 2 , x+1 / 2 183 −y+1 / 2 , x+1 / 2 , − z
79 y , − z+1 / 2 , x+1 / 2 184 −y+1 / 2 , − x+1 / 2 , z
80 y , z+1 / 2 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+1 / 2 , − y
82 −z , x+1 / 2 , y+1 / 2 187 −x+1 / 2 , z+1 / 2 , − y
83 z , − x+1 / 2 , y+1 / 2 188 −x+1 / 2 , − z+1 / 2 , y
84 z , x+1 / 2 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+1 / 2 , − x
86 y , − x+1 / 2 , − z+1 / 2 191 −z+1 / 2 , y+1 / 2 , − x
87 −y , x+1 / 2 , − z+1 / 2 192 −z+1 / 2 , − y+1 / 2 , x
88 −y , − x+1 / 2 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+1 / 2 , − y+1 / 2 _atom_site_label
91 −x , z+1 / 2 , − y+1 / 2 _atom_site_type_symbol
92 −x , − z+1 / 2 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+1 / 2 , − x+1 / 2 _atom_site_fract_x
95 −z , y+1 / 2 , − x+1 / 2 _atom_site_fract_y
96 −z , − y+1 / 2 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y , − z+1 / 2 Al1 Al 4 a 0.00000 0.00000 0.00000 1.00000
99 −x+1 / 2 , y , − z+1 / 2 Mn1 Mn 4 b 0.50000 0.50000 0.50000 1.00000
100 −x+1 / 2 , − y , z+1 / 2 Cu1 Cu 8 c 0.25000 0.25000 0.25000 1.00000
101 y+1 / 2 , z , x+1 / 2
102 y+1 / 2 , − z , − x+1 / 2 Heusler (L21 ): AB2C_cF16_225_a_c_b - POSCAR
103 −y+1 / 2 , z , − x+1 / 2
104 −y+1 / 2 , − z , x+1 / 2
AB2C_cF16_225_a_c_b & a −−p a r a m s= 5 . 9 5 & Fm(− 3 )m O_h^ 5 # 225 ( a b c ) &
105 z+1 / 2 , x , y+1 / 2
,→ cF16 & L2_1 & AlCu2Mn & H e u s l e r & A. J . B r a d l e y and J . W.
106 z+1 / 2 , − x , − y+1 / 2
,→ Rodgers , P r o c . Roy. S o c . A 144 , 340−359 ( 1934 )
107 −z+1 / 2 , x , − y+1 / 2
1.0000000000000000
108 −z+1 / 2 , − x , y+1 / 2
0.00000000000000 2.97500000000000 2.97500000000000
109 −y+1 / 2 , − x , − z+1 / 2
2.97500000000000 0.00000000000000 2.97500000000000
110 −y+1 / 2 , x , z+1 / 2
2.97500000000000 2.97500000000000 0.00000000000000
111 y+1 / 2 , − x , z+1 / 2
Al Cu Mn
112 y+1 / 2 , x , − z+1 / 2
1 2 1
113 −x+1 / 2 , − z , − y+1 / 2
Direct
114 −x+1 / 2 , z , y+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Al ( 4a )
115 x+1 / 2 , − z , y+1 / 2
0.25000000000000 0.25000000000000 0.25000000000000 Cu ( 8c )

788
 0.75000000000000 0.75000000000000 0.75000000000000 Cu ( 8c ) 55 −y , z+1 / 2 , − x+1 / 2
0.50000000000000 0.50000000000000 0.50000000000000 Mn ( 4b ) 56 −y , − z+1 / 2 , x+1 / 2
57 z , x+1 / 2 , y+1 / 2
Face-Centered Cubic (Cu, A1): A_cF4_225_a - CIF 58 z , − x+1 / 2 , − y+1 / 2
59 −z , x+1 / 2 , − y+1 / 2
60 −z , − x+1 / 2 , y+1 / 2
# CIF f i l e
61 −y , − x+1 / 2 , − z+1 / 2
62 −y , x+1 / 2 , z+1 / 2
data_findsym−output
63 y , − x+1 / 2 , z+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
64 y , x+1 / 2 , − z+1 / 2
65 −x , − z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ n a m e _ m i n e r a l ’ Copper ’
66 −x , z+1 / 2 , y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’Cu ’
67 x , − z+1 / 2 , y+1 / 2
68 x , z+1 / 2 , − y+1 / 2
loop_
69 −z , − y+1 / 2 , − x+1 / 2
_publ_author_name
70 −z , y+1 / 2 , x+1 / 2
’ M. E . S t r a u m a n i s ’
71 z , − y+1 / 2 , x+1 / 2
’ L . S . Yu ’
72 z , y+1 / 2 , − x+1 / 2
_journal_name_full
73 −x , − y+1 / 2 , − z+1 / 2
;
74 −x , y+1 / 2 , z+1 / 2
Acta C r y s t a l l o g r a p h i c a A
75 x , − y+1 / 2 , z+1 / 2
;
76 x , y+1 / 2 , − z+1 / 2
_ j o u r n a l _ v o l u m e 25
77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ y e a r 1969
78 −y , z+1 / 2 , x+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 676
79 y , − z+1 / 2 , x+1 / 2
_ j o u r n a l _ p a g e _ l a s t 682
80 y , z+1 / 2 , − x+1 / 2
_publ_Section_title
81 −z , − x+1 / 2 , − y+1 / 2
;
82 −z , x+1 / 2 , y+1 / 2
L a t t i c e p a r a m e t e r s , d e n s i t i e s , e x p a n s i o n c o e f f i c i e n t s and p e r f e c t i o n o f
83 z , − x+1 / 2 , y+1 / 2
,→ s t r u c t u r e o f Cu and o f Cu−In $ \ a l p h a $ p h a s e
84 z , x+1 / 2 , − y+1 / 2
;
85 y , x+1 / 2 , z+1 / 2
86 y , − x+1 / 2 , − z+1 / 2
_ a f l o w _ p r o t o ’ A_cF4_225_a ’
87 −y , x+1 / 2 , − z+1 / 2
_aflow_params ’a ’
88 −y , − x+1 / 2 , z+1 / 2
_aflow_params_values ’ 3.61491 ’
89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’A1 ’
90 x , − z+1 / 2 , − y+1 / 2
_ a f l o w _ P e a r s o n ’ cF4 ’
91 −x , z+1 / 2 , − y+1 / 2
92 −x , − z+1 / 2 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 "
93 z , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " F m −3 m"
94 z , − y+1 / 2 , − x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225
95 −z , y+1 / 2 , − x+1 / 2
96 −z , − y+1 / 2 , x+1 / 2
_cell_length_a 3.61491
97 x+1 / 2 , y , z+1 / 2
_cell_length_b 3.61491
98 x+1 / 2 , − y , − z+1 / 2
_cell_length_c 3.61491
99 −x+1 / 2 , y , − z+1 / 2
_cell_angle_alpha 90.00000
100 −x+1 / 2 , − y , z+1 / 2
_cell_angle_beta 90.00000
101 y+1 / 2 , z , x+1 / 2
_cell_angle_gamma 90.00000
102 y+1 / 2 , − z , − x+1 / 2
103 −y+1 / 2 , z , − x+1 / 2
loop_
104 −y+1 / 2 , − z , x+1 / 2
_space_group_symop_id
105 z+1 / 2 , x , y+1 / 2
_space_group_symop_operation_xyz
106 z+1 / 2 , − x , − y+1 / 2
1 x,y,z
107 −z+1 / 2 , x , − y+1 / 2
2 x ,− y ,− z
108 −z+1 / 2 , − x , y+1 / 2
3 −x , y , − z
109 −y+1 / 2 , − x , − z+1 / 2
4 −x , − y , z
110 −y+1 / 2 , x , z+1 / 2
5 y,z,x
111 y+1 / 2 , − x , z+1 / 2
6 y ,− z ,− x
112 y+1 / 2 , x , − z+1 / 2
7 −y , z , − x
113 −x+1 / 2 , − z , − y+1 / 2
8 −y , − z , x
114 −x+1 / 2 , z , y+1 / 2
9 z ,x,y
115 x+1 / 2 , − z , y+1 / 2
10 z , − x , − y
116 x+1 / 2 , z , − y+1 / 2
11 −z , x , − y
117 −z+1 / 2 , − y , − x+1 / 2
12 −z , − x , y
118 −z+1 / 2 , y , x+1 / 2
13 −y , − x , − z
119 z+1 / 2 , − y , x+1 / 2
14 −y , x , z
120 z+1 / 2 , y , − x+1 / 2
15 y , − x , z
121 −x+1 / 2 , − y , − z+1 / 2
16 y , x , − z
122 −x+1 / 2 , y , z+1 / 2
17 −x , − z , − y
123 x+1 / 2 , − y , z+1 / 2
18 −x , z , y
124 x+1 / 2 , y , − z+1 / 2
19 x , − z , y
125 −y+1 / 2 , − z , − x+1 / 2
20 x , z , − y
126 −y+1 / 2 , z , x+1 / 2
21 −z , − y , − x
127 y+1 / 2 , − z , x+1 / 2
22 −z , y , x
128 y+1 / 2 , z , − x+1 / 2
23 z , − y , x
129 −z+1 / 2 , − x , − y+1 / 2
24 z , y , − x
130 −z+1 / 2 , x , y+1 / 2
25 −x , − y , − z
131 z+1 / 2 , − x , y+1 / 2
26 −x , y , z
132 z+1 / 2 , x , − y+1 / 2
27 x , − y , z
133 y+1 / 2 , x , z+1 / 2
28 x , y , − z
134 y+1 / 2 , − x , − z+1 / 2
29 −y , − z , − x
135 −y+1 / 2 , x , − z+1 / 2
30 −y , z , x
136 −y+1 / 2 , − x , z+1 / 2
31 y , − z , x
137 x+1 / 2 , z , y+1 / 2
32 y , z , − x
138 x+1 / 2 , − z , − y+1 / 2
33 −z , − x , − y
139 −x+1 / 2 , z , − y+1 / 2
34 −z , x , y
140 −x+1 / 2 , − z , y+1 / 2
35 z , − x , y
141 z+1 / 2 , y , x+1 / 2
36 z , x , − y
142 z+1 / 2 , − y , − x+1 / 2
37 y , x , z
143 −z+1 / 2 , y , − x+1 / 2
38 y , − x , − z
144 −z+1 / 2 , − y , x+1 / 2
39 −y , x , − z
145 x+1 / 2 , y+1 / 2 , z
40 −y , − x , z
146 x+1 / 2 , − y+1 / 2 , − z
41 x , z , y
147 −x+1 / 2 , y+1 / 2 , − z
42 x , − z , − y
148 −x+1 / 2 , − y+1 / 2 , z
43 −x , z , − y
149 y+1 / 2 , z+1 / 2 , x
44 −x , − z , y
150 y+1 / 2 , − z+1 / 2 , − x
45 z , y , x
151 −y+1 / 2 , z+1 / 2 , − x
46 z , − y , − x
152 −y+1 / 2 , − z+1 / 2 , x
47 −z , y , − x
153 z+1 / 2 , x+1 / 2 , y
48 −z , − y , x
154 z+1 / 2 , − x+1 / 2 , − y
49 x , y+1 / 2 , z+1 / 2
155 −z+1 / 2 , x+1 / 2 , − y
50 x , − y+1 / 2 , − z+1 / 2
156 −z+1 / 2 , − x+1 / 2 , y
51 −x , y+1 / 2 , − z+1 / 2
157 −y+1 / 2 , − x+1 / 2 , − z
52 −x , − y+1 / 2 , z+1 / 2
158 −y+1 / 2 , x+1 / 2 , z
53 y , z+1 / 2 , x+1 / 2
159 y+1 / 2 , − x+1 / 2 , z
54 y , − z+1 / 2 , − x+1 / 2

789
160 y+1 / 2 , x+1 / 2 , − z 1 x,y,z
161 −x+1 / 2 , − z+1 / 2 , − y 2 x ,− y ,− z
162 −x+1 / 2 , z+1 / 2 , y 3 −x , y , − z
163 x+1 / 2 , − z+1 / 2 , y 4 −x , − y , z
164 x+1 / 2 , z+1 / 2 , − y 5 y,z,x
165 −z+1 / 2 , − y+1 / 2 , − x 6 y ,− z ,− x
166 −z+1 / 2 , y+1 / 2 , x 7 −y , z , − x
167 z+1 / 2 , − y+1 / 2 , x 8 −y , − z , x
168 z+1 / 2 , y+1 / 2 , − x 9 z ,x,y
169 −x+1 / 2 , − y+1 / 2 , − z 10 z , − x , − y
170 −x+1 / 2 , y+1 / 2 , z 11 −z , x , − y
171 x+1 / 2 , − y+1 / 2 , z 12 −z , − x , y
172 x+1 / 2 , y+1 / 2 , − z 13 −y , − x , − z
173 −y+1 / 2 , − z+1 / 2 , − x 14 −y , x , z
174 −y+1 / 2 , z+1 / 2 , x 15 y , − x , z
175 y+1 / 2 , − z+1 / 2 , x 16 y , x , − z
176 y+1 / 2 , z+1 / 2 , − x 17 −x , − z , − y
177 −z+1 / 2 , − x+1 / 2 , − y 18 −x , z , y
178 −z+1 / 2 , x+1 / 2 , y 19 x , − z , y
179 z+1 / 2 , − x+1 / 2 , y 20 x , z , − y
180 z+1 / 2 , x+1 / 2 , − y 21 −z , − y , − x
181 y+1 / 2 , x+1 / 2 , z 22 −z , y , x
182 y+1 / 2 , − x+1 / 2 , − z 23 z , − y , x
183 −y+1 / 2 , x+1 / 2 , − z 24 z , y , − x
184 −y+1 / 2 , − x+1 / 2 , z 25 −x , − y , − z
185 x+1 / 2 , z+1 / 2 , y 26 −x , y , z
186 x+1 / 2 , − z+1 / 2 , − y 27 x , − y , z
187 −x+1 / 2 , z+1 / 2 , − y 28 x , y , − z
188 −x+1 / 2 , − z+1 / 2 , y 29 −y , − z , − x
189 z+1 / 2 , y+1 / 2 , x 30 −y , z , x
190 z+1 / 2 , − y+1 / 2 , − x 31 y , − z , x
191 −z+1 / 2 , y+1 / 2 , − x 32 y , z , − x
192 −z+1 / 2 , − y+1 / 2 , x 33 −z , − x , − y
34 −z , x , y
loop_ 35 z , − x , y
_atom_site_label 36 z , x , − y
_atom_site_type_symbol 37 y , x , z
_atom_site_symmetry_multiplicity 38 y , − x , − z
_atom_site_Wyckoff_label 39 −y , x , − z
_atom_site_fract_x 40 −y , − x , z
_atom_site_fract_y 41 x , z , y
_atom_site_fract_z 42 x , − z , − y
_atom_site_occupancy 43 −x , z , − y
Cu1 Cu 4 a 0.00000 0.00000 0.00000 1.00000 44 −x , − z , y
45 z , y , x
Face-Centered Cubic (Cu, A1): A_cF4_225_a - POSCAR 46 z , − y , − x
47 −z , y , − x
48 −z , − y , x
A_cF4_225_a & a −−p a r a m s= 3 . 6 1 4 9 1 & Fm(− 3 )m O_h^ 5 # 225 ( a ) & cF4 & A1 &
49 x , y+1 / 2 , z+1 / 2
,→ Cu & & M. E . S t r a u m a n i s and L . S . Yu , A c t a C r y s t . A 25 ,
50 x , − y+1 / 2 , − z+1 / 2
,→ 676−682 ( 1969 )
51 −x , y+1 / 2 , − z+1 / 2
1.0000000000000000
52 −x , − y+1 / 2 , z+1 / 2
0.00000000000000 1.80745500000000 1.80745500000000
53 y , z+1 / 2 , x+1 / 2
1.80745500000000 0.00000000000000 1.80745500000000
54 y , − z+1 / 2 , − x+1 / 2
1.80745500000000 1.80745500000000 0.00000000000000
55 −y , z+1 / 2 , − x+1 / 2
Cu
56 −y , − z+1 / 2 , x+1 / 2
1
57 z , x+1 / 2 , y+1 / 2
Direct
58 z , − x+1 / 2 , − y+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Cu ( 4a )
59 −z , x+1 / 2 , − y+1 / 2
60 −z , − x+1 / 2 , y+1 / 2
Model of Austenite (cF108): AB18C8_cF108_225_a_eh_f - CIF 61 −y , − x+1 / 2 , − z+1 / 2
62 −y , x+1 / 2 , z+1 / 2
# CIF f i l e 63 y , − x+1 / 2 , z+1 / 2
64 y , x+1 / 2 , − z+1 / 2
data_findsym−output 65 −x , − z+1 / 2 , − y+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 66 −x , z+1 / 2 , y+1 / 2
67 x , − z+1 / 2 , y+1 / 2
_chemical_name_mineral ’ ’ 68 x , z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Fe18 Ni8 ’ 69 −z , − y+1 / 2 , − x+1 / 2
70 −z , y+1 / 2 , x+1 / 2
loop_ 71 z , − y+1 / 2 , x+1 / 2
_publ_author_name 72 z , y+1 / 2 , − x+1 / 2
’ M i c h a e l J . Mehl ’ 73 −x , − y+1 / 2 , − z+1 / 2
_journal_name_full 74 −x , y+1 / 2 , z+1 / 2
; 75 x , − y+1 / 2 , z+1 / 2
None 76 x , y+1 / 2 , − z+1 / 2
; 77 −y , − z+1 / 2 , − x+1 / 2
_journal_volume 0 78 −y , z+1 / 2 , x+1 / 2
_ j o u r n a l _ y e a r 2008 79 y , − z+1 / 2 , x+1 / 2
_journal_page_first 0 80 y , z+1 / 2 , − x+1 / 2
_journal_page_last 0 81 −z , − x+1 / 2 , − y+1 / 2
_publ_Section_title 82 −z , x+1 / 2 , y+1 / 2
; 83 z , − x+1 / 2 , y+1 / 2
H y p o t h e t i c a l cF108 A u s t e n i t e S t r u c t u r e 84 z , x+1 / 2 , − y+1 / 2
; 85 y , x+1 / 2 , z+1 / 2
86 y , − x+1 / 2 , − z+1 / 2
_ a f l o w _ p r o t o ’ AB18C8_cF108_225_a_eh_f ’ 87 −y , x+1 / 2 , − z+1 / 2
_ a f l o w _ p a r a m s ’ a , x2 , x3 , y4 ’ 88 −y , − x+1 / 2 , z+1 / 2
_aflow_params_values ’ 10.56 , 0.325 , 0.65833 , 0.66 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 90 x , − z+1 / 2 , − y+1 / 2
_ a f l o w _ P e a r s o n ’ cF108 ’ 91 −x , z+1 / 2 , − y+1 / 2
92 −x , − z+1 / 2 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 " 93 z , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " F m −3 m" 94 z , − y+1 / 2 , − x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225 95 −z , y+1 / 2 , − x+1 / 2
96 −z , − y+1 / 2 , x+1 / 2
_cell_length_a 10.56000 97 x+1 / 2 , y , z+1 / 2
_cell_length_b 10.56000 98 x+1 / 2 , − y , − z+1 / 2
_cell_length_c 10.56000 99 −x+1 / 2 , y , − z+1 / 2
_cell_angle_alpha 90.00000 100 −x+1 / 2 , − y , z+1 / 2
_cell_angle_beta 90.00000 101 y+1 / 2 , z , x+1 / 2
_cell_angle_gamma 90.00000 102 y+1 / 2 , − z , − x+1 / 2
103 −y+1 / 2 , z , − x+1 / 2
loop_ 104 −y+1 / 2 , − z , x+1 / 2
_space_group_symop_id 105 z+1 / 2 , x , y+1 / 2
_space_group_symop_operation_xyz

790
106 z+1 / 2 , − x , − y+1 / 2 ,→ Fm(− 3 )m O_h^ 5 # 225 ( a e f h ) & cF108 & & CrFe18Ni8 & &
107 −z+1 / 2 , x , − y+1 / 2 ,→ H y p o t h e t i c a l o r d e r e d a u s t e n i t e
108 −z+1 / 2 , − x , y+1 / 2 1.0000000000000000
109 −y+1 / 2 , − x , − z+1 / 2 0.00000000000000 5.28000000000000 5.28000000000000
110 −y+1 / 2 , x , z+1 / 2 5.28000000000000 0.00000000000000 5.28000000000000
111 y+1 / 2 , − x , z+1 / 2 5.28000000000000 5.28000000000000 0.00000000000000
112 y+1 / 2 , x , − z+1 / 2 Cr Fe Ni
113 −x+1 / 2 , − z , − y+1 / 2 1 18 8
114 −x+1 / 2 , z , y+1 / 2 Direct
115 x+1 / 2 , − z , y+1 / 2 0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 4a )
116 x+1 / 2 , z , − y+1 / 2 0.32500000000000 0.32500000000000 0.67500000000000 Fe ( 24e )
117 −z+1 / 2 , − y , − x+1 / 2 0.32500000000000 0.67500000000000 0.32500000000000 Fe ( 24e )
118 −z+1 / 2 , y , x+1 / 2 0.32500000000000 0.67500000000000 0.67500000000000 Fe ( 24e )
119 z+1 / 2 , − y , x+1 / 2 0.67500000000000 0.32500000000000 0.32500000000000 Fe ( 24e )
120 z+1 / 2 , y , − x+1 / 2 0.67500000000000 0.32500000000000 0.67500000000000 Fe ( 24e )
121 −x+1 / 2 , − y , − z+1 / 2 0.67500000000000 0.67500000000000 0.32500000000000 Fe ( 24e )
122 −x+1 / 2 , y , z+1 / 2 0.00000000000000 0.00000000000000 0.32000000000000 Fe ( 48h )
123 x+1 / 2 , − y , z+1 / 2 0.00000000000000 0.00000000000000 0.68000000000000 Fe ( 48h )
124 x+1 / 2 , y , − z+1 / 2 0.00000000000000 0.32000000000000 0.00000000000000 Fe ( 48h )
125 −y+1 / 2 , − z , − x+1 / 2 0.00000000000000 0.32000000000000 0.68000000000000 Fe ( 48h )
126 −y+1 / 2 , z , x+1 / 2 0.00000000000000 0.68000000000000 0.00000000000000 Fe ( 48h )
127 y+1 / 2 , − z , x+1 / 2 0.00000000000000 0.68000000000000 0.32000000000000 Fe ( 48h )
128 y+1 / 2 , z , − x+1 / 2 0.32000000000000 0.00000000000000 0.00000000000000 Fe ( 48h )
129 −z+1 / 2 , − x , − y+1 / 2 0.32000000000000 0.00000000000000 0.68000000000000 Fe ( 48h )
130 −z+1 / 2 , x , y+1 / 2 0.32000000000000 0.68000000000000 0.00000000000000 Fe ( 48h )
131 z+1 / 2 , − x , y+1 / 2 0.68000000000000 0.00000000000000 0.00000000000000 Fe ( 48h )
132 z+1 / 2 , x , − y+1 / 2 0.68000000000000 0.00000000000000 0.32000000000000 Fe ( 48h )
133 y+1 / 2 , x , z+1 / 2 0.68000000000000 0.32000000000000 0.00000000000000 Fe ( 48h )
134 y+1 / 2 , − x , − z+1 / 2 −0 . 0 2 5 0 1 0 0 0 0 0 0 0 0 0 0.34167000000000 0.34167000000000 Ni ( 32f )
135 −y+1 / 2 , x , − z+1 / 2 0.02501000000000 0.65833000000000 0.65833000000000 Ni ( 32f )
136 −y+1 / 2 , − x , z+1 / 2 0 . 3 4 1 6 7 0 0 0 0 0 0 0 0 0 −0 . 0 2 5 0 1 0 0 0 0 0 0 0 0 0 0.34167000000000 Ni ( 32f )
137 x+1 / 2 , z , y+1 / 2 0.34167000000000 0 . 3 4 1 6 7 0 0 0 0 0 0 0 0 0 −0 . 0 2 5 0 1 0 0 0 0 0 0 0 0 0 Ni ( 32f )
138 x+1 / 2 , − z , − y+1 / 2 0.34167000000000 0.34167000000000 0.34167000000000 Ni ( 32f )
139 −x+1 / 2 , z , − y+1 / 2 0.65833000000000 0.02501000000000 0.65833000000000 Ni ( 32f )
140 −x+1 / 2 , − z , y+1 / 2 0.65833000000000 0.65833000000000 0.02501000000000 Ni ( 32f )
141 z+1 / 2 , y , x+1 / 2 0.65833000000000 0.65833000000000 0.65833000000000 Ni ( 32f )
142 z+1 / 2 , − y , − x+1 / 2
143 −z+1 / 2 , y , − x+1 / 2 Rock Salt (NaCl, B1): AB_cF8_225_a_b - CIF
144 −z+1 / 2 , − y , x+1 / 2
145 x+1 / 2 , y+1 / 2 , z
# CIF f i l e
146 x+1 / 2 , − y+1 / 2 , − z
147 −x+1 / 2 , y+1 / 2 , − z
data_findsym−output
148 −x+1 / 2 , − y+1 / 2 , z
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
149 y+1 / 2 , z+1 / 2 , x
150 y+1 / 2 , − z+1 / 2 , − x
_ c h e m i c a l _ n a m e _ m i n e r a l ’ H a l i t e , Rock S a l t ’
151 −y+1 / 2 , z+1 / 2 , − x
_ c h e m i c a l _ f o r m u l a _ s u m ’ Na Cl ’
152 −y+1 / 2 , − z+1 / 2 , x
153 z+1 / 2 , x+1 / 2 , y
loop_
154 z+1 / 2 , − x+1 / 2 , − y
_publ_author_name
155 −z+1 / 2 , x+1 / 2 , − y
’ David Walker ’
156 −z+1 / 2 , − x+1 / 2 , y
’ Pramod K. Verma ’
157 −y+1 / 2 , − x+1 / 2 , − z
’ L a c h l a n M. D. C r a n s w i c k ’
158 −y+1 / 2 , x+1 / 2 , z
’ Raymond L . J o n e s ’
159 y+1 / 2 , − x+1 / 2 , z
’ Simon M. C l a r k ’
160 y+1 / 2 , x+1 / 2 , − z
’ S t e p h a n Buhre ’
161 −x+1 / 2 , − z+1 / 2 , − y
_journal_name_full
162 −x+1 / 2 , z+1 / 2 , y
;
163 x+1 / 2 , − z+1 / 2 , y
American M i n e r a l o g i s t
164 x+1 / 2 , z+1 / 2 , − y
;
165 −z+1 / 2 , − y+1 / 2 , − x
_ j o u r n a l _ v o l u m e 89
166 −z+1 / 2 , y+1 / 2 , x
_ j o u r n a l _ y e a r 2004
167 z+1 / 2 , − y+1 / 2 , x
_ j o u r n a l _ p a g e _ f i r s t 204
168 z+1 / 2 , y+1 / 2 , − x
_ j o u r n a l _ p a g e _ l a s t 210
169 −x+1 / 2 , − y+1 / 2 , − z
_publ_Section_title
170 −x+1 / 2 , y+1 / 2 , z
;
171 x+1 / 2 , − y+1 / 2 , z
Halite−sylvite thermoelasticity
172 x+1 / 2 , y+1 / 2 , − z
;
173 −y+1 / 2 , − z+1 / 2 , − x
174 −y+1 / 2 , z+1 / 2 , x
# Found i n AMS D a t a b a s e
175 y+1 / 2 , − z+1 / 2 , x
176 y+1 / 2 , z+1 / 2 , − x
_ a f l o w _ p r o t o ’ AB_cF8_225_a_b ’
177 −z+1 / 2 , − x+1 / 2 , − y
_aflow_params ’a ’
178 −z+1 / 2 , x+1 / 2 , y
_aflow_params_values ’ 5.63931 ’
179 z+1 / 2 , − x+1 / 2 , y
_ a f l o w _ S t r u k t u r b e r i c h t ’B1 ’
180 z+1 / 2 , x+1 / 2 , − y
_ a f l o w _ P e a r s o n ’ cF8 ’
181 y+1 / 2 , x+1 / 2 , z
182 y+1 / 2 , − x+1 / 2 , − z
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4 2 3 "
183 −y+1 / 2 , x+1 / 2 , − z
_symmetry_space_group_name_H−M " F m −3 m"
184 −y+1 / 2 , − x+1 / 2 , z
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 225
185 x+1 / 2 , z+1 / 2 , y
186 x+1 / 2 , − z+1 / 2 , − y
_cell_length_a 5.63931
187 −x+1 / 2 , z+1 / 2 , − y
_cell_length_b 5.63931
188 −x+1 / 2 , − z+1 / 2 , y
_cell_length_c 5.63931
189 z+1 / 2 , y+1 / 2 , x
_cell_angle_alpha 90.00000
190 z+1 / 2 , − y+1 / 2 , − x
_cell_angle_beta 90.00000
191 −z+1 / 2 , y+1 / 2 , − x
_cell_angle_gamma 90.00000
192 −z+1 / 2 , − y+1 / 2 , x
loop_
loop_
_space_group_symop_id
_atom_site_label
_space_group_symop_operation_xyz
_atom_site_type_symbol
1 x,y,z
_atom_site_symmetry_multiplicity
2 x ,− y ,− z
_atom_site_Wyckoff_label
3 −x , y , − z
_atom_site_fract_x
4 −x , − y , z
_atom_site_fract_y
5 y,z,x
_atom_site_fract_z
6 y ,− z ,− x
_atom_site_occupancy
7 −y , z , − x
Cr1 Cr 4 a 0.00000 0.00000 0.00000 1.00000
8 −y , − z , x
Fe1 Fe 24 e 0 . 3 2 5 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1.00000
9 z ,x,y
Ni1 Ni 32 f 0 . 6 5 8 3 3 0 . 6 5 8 3 3 0 . 6 5 8 3 3 1.00000
10 z , − x , − y
Fe2 Fe 48 h 0 . 0 0 0 0 0 0 . 6 6 0 0 0 0 . 6 6 0 0 0 1.00000
11 −z , x , − y
12 −z , − x , y
Model of Austenite (cF108): AB18C8_cF108_225_a_eh_f - POSCAR 13 −y , − x , − z
14 −y , x , z
AB18C8_cF108_225_a_eh_f & a , x2 , x3 , y4 −−p a r a m s=1 0 . 5 6 , 0 . 3 2 5 , 0 . 6 5 8 3 3 , 0 . 6 6 & 15 y , − x , z

791
16 y , x , − z 121 −x+1 / 2 , − y , − z+1 / 2
17 −x , − z , − y 122 −x+1 / 2 , y , z+1 / 2
18 −x , z , y 123 x+1 / 2 , − y , z+1 / 2
19 x , − z , y 124 x+1 / 2 , y , − z+1 / 2
20 x , z , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z , x+1 / 2
22 −z , y , x 127 y+1 / 2 , − z , x+1 / 2
23 z , − y , x 128 y+1 / 2 , z , − x+1 / 2
24 z , y , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x , y+1 / 2
26 −x , y , z 131 z+1 / 2 , − x , y+1 / 2
27 x , − y , z 132 z+1 / 2 , x , − y+1 / 2
28 x , y , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x , − z+1 / 2
30 −y , z , x 135 −y+1 / 2 , x , − z+1 / 2
31 y , − z , x 136 −y+1 / 2 , − x , z+1 / 2
32 y , z , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z , − y+1 / 2
34 −z , x , y 139 −x+1 / 2 , z , − y+1 / 2
35 z , − x , y 140 −x+1 / 2 , − z , y+1 / 2
36 z , x , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y , − x+1 / 2
38 y , − x , − z 143 −z+1 / 2 , y , − x+1 / 2
39 −y , x , − z 144 −z+1 / 2 , − y , x+1 / 2
40 −y , − x , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+1 / 2 , − z
42 x , − z , − y 147 −x+1 / 2 , y+1 / 2 , − z
43 −x , z , − y 148 −x+1 / 2 , − y+1 / 2 , z
44 −x , − z , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+1 / 2 , − x
46 z , − y , − x 151 −y+1 / 2 , z+1 / 2 , − x
47 −z , y , − x 152 −y+1 / 2 , − z+1 / 2 , x
48 −z , − y , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+1 / 2 , − y
50 x , − y+1 / 2 , − z+1 / 2 155 −z+1 / 2 , x+1 / 2 , − y
51 −x , y+1 / 2 , − z+1 / 2 156 −z+1 / 2 , − x+1 / 2 , y
52 −x , − y+1 / 2 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+1 / 2 , z
54 y , − z+1 / 2 , − x+1 / 2 159 y+1 / 2 , − x+1 / 2 , z
55 −y , z+1 / 2 , − x+1 / 2 160 y+1 / 2 , x+1 / 2 , − z
56 −y , − z+1 / 2 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+1 / 2 , y
58 z , − x+1 / 2 , − y+1 / 2 163 x+1 / 2 , − z+1 / 2 , y
59 −z , x+1 / 2 , − y+1 / 2 164 x+1 / 2 , z+1 / 2 , − y
60 −z , − x+1 / 2 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+1 / 2 , x
62 −y , x+1 / 2 , z+1 / 2 167 z+1 / 2 , − y+1 / 2 , x
63 y , − x+1 / 2 , z+1 / 2 168 z+1 / 2 , y+1 / 2 , − x
64 y , x+1 / 2 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+1 / 2 , z
66 −x , z+1 / 2 , y+1 / 2 171 x+1 / 2 , − y+1 / 2 , z
67 x , − z+1 / 2 , y+1 / 2 172 x+1 / 2 , y+1 / 2 , − z
68 x , z+1 / 2 , − y+1 / 2 173 −y+1 / 2 , − z+1 / 2 , − x
69 −z , − y+1 / 2 , − x+1 / 2 174 −y+1 / 2 , z+1 / 2 , x
70 −z , y+1 / 2 , x+1 / 2 175 y+1 / 2 , − z+1 / 2 , x
71 z , − y+1 / 2 , x+1 / 2 176 y+1 / 2 , z+1 / 2 , − x
72 z , y+1 / 2 , − x+1 / 2 177 −z+1 / 2 , − x+1 / 2 , − y
73 −x , − y+1 / 2 , − z+1 / 2 178 −z+1 / 2 , x+1 / 2 , y
74 −x , y+1 / 2 , z+1 / 2 179 z+1 / 2 , − x+1 / 2 , y
75 x , − y+1 / 2 , z+1 / 2 180 z+1 / 2 , x+1 / 2 , − y
76 x , y+1 / 2 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+1 / 2 , − z
78 −y , z+1 / 2 , x+1 / 2 183 −y+1 / 2 , x+1 / 2 , − z
79 y , − z+1 / 2 , x+1 / 2 184 −y+1 / 2 , − x+1 / 2 , z
80 y , z+1 / 2 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+1 / 2 , − y
82 −z , x+1 / 2 , y+1 / 2 187 −x+1 / 2 , z+1 / 2 , − y
83 z , − x+1 / 2 , y+1 / 2 188 −x+1 / 2 , − z+1 / 2 , y
84 z , x+1 / 2 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+1 / 2 , − x
86 y , − x+1 / 2 , − z+1 / 2 191 −z+1 / 2 , y+1 / 2 , − x
87 −y , x+1 / 2 , − z+1 / 2 192 −z+1 / 2 , − y+1 / 2 , x
88 −y , − x+1 / 2 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+1 / 2 , − y+1 / 2 _atom_site_label
91 −x , z+1 / 2 , − y+1 / 2 _atom_site_type_symbol
92 −x , − z+1 / 2 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+1 / 2 , − x+1 / 2 _atom_site_fract_x
95 −z , y+1 / 2 , − x+1 / 2 _atom_site_fract_y
96 −z , − y+1 / 2 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y , − z+1 / 2 Cl1 Cl 4 a 0.00000 0.00000 0.00000 1.00000
99 −x+1 / 2 , y , − z+1 / 2 Na1 Na 4 b 0.50000 0.50000 0.50000 1.00000
100 −x+1 / 2 , − y , z+1 / 2
101 y+1 / 2 , z , x+1 / 2 Rock Salt (NaCl, B1): AB_cF8_225_a_b - POSCAR
102 y+1 / 2 , − z , − x+1 / 2
103 −y+1 / 2 , z , − x+1 / 2
AB_cF8_225_a_b & a −−p a r a m s= 5 . 6 3 9 3 1 & Fm(− 3 )m O_h^ 5 # 225 ( ab ) & cF8 &
104 −y+1 / 2 , − z , x+1 / 2
,→ B1 & NaCl & H a l i t e / Rock S a l t & D. Walker e t a l . , Am. M i n e r a l .
105 z+1 / 2 , x , y+1 / 2
,→ 89 , 204−210 ( 2004 )
106 z+1 / 2 , − x , − y+1 / 2
1.0000000000000000
107 −z+1 / 2 , x , − y+1 / 2
0.00000000000000 2.81965339535660 2.81965339535660
108 −z+1 / 2 , − x , y+1 / 2
2.81965339535660 0.00000000000000 2.81965339535660
109 −y+1 / 2 , − x , − z+1 / 2
2.81965339535660 2.81965339535660 0.00000000000000
110 −y+1 / 2 , x , z+1 / 2
Cl Na
111 y+1 / 2 , − x , z+1 / 2
1 1
112 y+1 / 2 , x , − z+1 / 2
Direct
113 −x+1 / 2 , − z , − y+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Cl ( 4a )
114 −x+1 / 2 , z , y+1 / 2
0.50000000000000 0.50000000000000 0.50000000000000 Na ( 4b )
115 x+1 / 2 , − z , y+1 / 2
116 x+1 / 2 , z , − y+1 / 2
117 −z+1 / 2 , − y , − x+1 / 2 Ideal β-Cristobalite (SiO2 , C9): A2B_cF24_227_c_a - CIF
118 −z+1 / 2 , y , x+1 / 2
119 z+1 / 2 , − y , x+1 / 2 # CIF f i l e
120 z+1 / 2 , y , − x+1 / 2
data_findsym−output

792
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 63 y+1 / 4 , − x+1 / 2 , z+3 / 4
64 y+1 / 4 , x+3 / 4 , − z+1 / 2
_chemical_name_mineral ’ high ( beta ) C r i s t o b a l i t e ’ 65 −x , − z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ S i O2 ’ 66 −x , z+3 / 4 , y+3 / 4
67 x+1 / 4 , − z+1 / 2 , y+3 / 4
loop_ 68 x+1 / 4 , z+3 / 4 , − y+1 / 2
_publ_author_name 69 −z , − y+1 / 2 , − x+1 / 2
’ Donald R. P e a c o r ’ 70 −z , y+3 / 4 , x+3 / 4
_journal_name_full 71 z+1 / 4 , − y+1 / 2 , x+3 / 4
; 72 z+1 / 4 , y+3 / 4 , − x+1 / 2
Z e i t s c h r i f t f \ " { u} r k r i s t a l l o g r a p h i e 73 −x , − y+1 / 2 , − z+1 / 2
; 74 −x , y+3 / 4 , z+3 / 4
_ j o u r n a l _ v o l u m e 138 75 x+1 / 4 , − y+1 / 2 , z+3 / 4
_ j o u r n a l _ y e a r 1973 76 x+1 / 4 , y+3 / 4 , − z+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 274 77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ p a g e _ l a s t 298 78 −y , z+3 / 4 , x+3 / 4
_publ_Section_title 79 y+1 / 4 , − z+1 / 2 , x+3 / 4
; 80 y+1 / 4 , z+3 / 4 , − x+1 / 2
High−temperature s i n g l e − c r y s t a l study of the c r i s t o b a l i t e i n v e r s i o n 81 −z , − x+1 / 2 , − y+1 / 2
; 82 −z , x+3 / 4 , y+3 / 4
83 z+1 / 4 , − x+1 / 2 , y+3 / 4
# Found i n AMS D a t a b a s e 84 z+1 / 4 , x+3 / 4 , − y+1 / 2
85 y , x+1 / 2 , z+1 / 2
_ a f l o w _ p r o t o ’ A2B_cF24_227_c_a ’ 86 y , − x+3 / 4 , − z+3 / 4
_aflow_params ’a ’ 87 −y+1 / 4 , x+1 / 2 , − z+3 / 4
_aflow_params_values ’ 7.166 ’ 88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’C9 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ P e a r s o n ’ cF24 ’ 90 x , − z+3 / 4 , − y+3 / 4
91 −x+1 / 4 , z+1 / 2 , − y+3 / 4
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m" 92 −x+1 / 4 , − z+3 / 4 , y+1 / 2
_symmetry_space_group_name_H−M " F d −3 m: 2 " 93 z , y+1 / 2 , x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227 94 z , − y+3 / 4 , − x+3 / 4
95 −z+1 / 4 , y+1 / 2 , − x+3 / 4
_cell_length_a 7.16600 96 −z+1 / 4 , − y+3 / 4 , x+1 / 2
_cell_length_b 7.16600 97 x+1 / 2 , y , z+1 / 2
_cell_length_c 7.16600 98 x+1 / 2 , − y+1 / 4 , − z+3 / 4
_cell_angle_alpha 90.00000 99 −x+3 / 4 , y , − z+3 / 4
_cell_angle_beta 90.00000 100 −x+3 / 4 , − y+1 / 4 , z+1 / 2
_cell_angle_gamma 90.00000 101 y+1 / 2 , z , x+1 / 2
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
loop_ 103 −y+3 / 4 , z , − x+3 / 4
_space_group_symop_id 104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
_space_group_symop_operation_xyz 105 z+1 / 2 , x , y+1 / 2
1 x,y,z 106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
2 x , − y+1 / 4 , − z+1 / 4 107 −z+3 / 4 , x , − y+3 / 4
3 −x+1 / 4 , y , − z+1 / 4 108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
4 −x+1 / 4 , − y+1 / 4 , z 109 −y+1 / 2 , − x , − z+1 / 2
5 y,z,x 110 −y+1 / 2 , x+1 / 4 , z+3 / 4
6 y , − z+1 / 4 , − x+1 / 4 111 y+3 / 4 , − x , z+3 / 4
7 −y+1 / 4 , z , − x+1 / 4 112 y+3 / 4 , x+1 / 4 , − z+1 / 2
8 −y+1 / 4 , − z+1 / 4 , x 113 −x+1 / 2 , − z , − y+1 / 2
9 z ,x,y 114 −x+1 / 2 , z+1 / 4 , y+3 / 4
10 z , − x+1 / 4 , − y+1 / 4 115 x+3 / 4 , − z , y+3 / 4
11 −z+1 / 4 , x , − y+1 / 4 116 x+3 / 4 , z+1 / 4 , − y+1 / 2
12 −z+1 / 4 , − x+1 / 4 , y 117 −z+1 / 2 , − y , − x+1 / 2
13 −y , − x , − z 118 −z+1 / 2 , y+1 / 4 , x+3 / 4
14 −y , x+1 / 4 , z+1 / 4 119 z+3 / 4 , − y , x+3 / 4
15 y+1 / 4 , − x , z+1 / 4 120 z+3 / 4 , y+1 / 4 , − x+1 / 2
16 y+1 / 4 , x+1 / 4 , − z 121 −x+1 / 2 , − y , − z+1 / 2
17 −x , − z , − y 122 −x+1 / 2 , y+1 / 4 , z+3 / 4
18 −x , z+1 / 4 , y+1 / 4 123 x+3 / 4 , − y , z+3 / 4
19 x+1 / 4 , − z , y+1 / 4 124 x+3 / 4 , y+1 / 4 , − z+1 / 2
20 x+1 / 4 , z+1 / 4 , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z+1 / 4 , x+3 / 4
22 −z , y+1 / 4 , x+1 / 4 127 y+3 / 4 , − z , x+3 / 4
23 z+1 / 4 , − y , x+1 / 4 128 y+3 / 4 , z+1 / 4 , − x+1 / 2
24 z+1 / 4 , y+1 / 4 , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x+1 / 4 , y+3 / 4
26 −x , y+1 / 4 , z+1 / 4 131 z+3 / 4 , − x , y+3 / 4
27 x+1 / 4 , − y , z+1 / 4 132 z+3 / 4 , x+1 / 4 , − y+1 / 2
28 x+1 / 4 , y+1 / 4 , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x+1 / 4 , − z+3 / 4
30 −y , z+1 / 4 , x+1 / 4 135 −y+3 / 4 , x , − z+3 / 4
31 y+1 / 4 , − z , x+1 / 4 136 −y+3 / 4 , − x+1 / 4 , z+1 / 2
32 y+1 / 4 , z+1 / 4 , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z+1 / 4 , − y+3 / 4
34 −z , x+1 / 4 , y+1 / 4 139 −x+3 / 4 , z , − y+3 / 4
35 z+1 / 4 , − x , y+1 / 4 140 −x+3 / 4 , − z+1 / 4 , y+1 / 2
36 z+1 / 4 , x+1 / 4 , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y+1 / 4 , − x+3 / 4
38 y , − x+1 / 4 , − z+1 / 4 143 −z+3 / 4 , y , − x+3 / 4
39 −y+1 / 4 , x , − z+1 / 4 144 −z+3 / 4 , − y+1 / 4 , x+1 / 2
40 −y+1 / 4 , − x+1 / 4 , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+3 / 4 , − z+1 / 4
42 x , − z+1 / 4 , − y+1 / 4 147 −x+3 / 4 , y+1 / 2 , − z+1 / 4
43 −x+1 / 4 , z , − y+1 / 4 148 −x+3 / 4 , − y+3 / 4 , z
44 −x+1 / 4 , − z+1 / 4 , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+3 / 4 , − x+1 / 4
46 z , − y+1 / 4 , − x+1 / 4 151 −y+3 / 4 , z+1 / 2 , − x+1 / 4
47 −z+1 / 4 , y , − x+1 / 4 152 −y+3 / 4 , − z+3 / 4 , x
48 −z+1 / 4 , − y+1 / 4 , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+3 / 4 , − y+1 / 4
50 x , − y+3 / 4 , − z+3 / 4 155 −z+3 / 4 , x+1 / 2 , − y+1 / 4
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4 156 −z+3 / 4 , − x+3 / 4 , y
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+3 / 4 , z+1 / 4
54 y , − z+3 / 4 , − x+3 / 4 159 y+3 / 4 , − x+1 / 2 , z+1 / 4
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4 160 y+3 / 4 , x+3 / 4 , − z
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+3 / 4 , y+1 / 4
58 z , − x+3 / 4 , − y+3 / 4 163 x+3 / 4 , − z+1 / 2 , y+1 / 4
59 −z+1 / 4 , x+1 / 2 , − y+3 / 4 164 x+3 / 4 , z+3 / 4 , − y
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+3 / 4 , x+1 / 4
62 −y , x+3 / 4 , z+3 / 4 167 z+3 / 4 , − y+1 / 2 , x+1 / 4

793
168 z+3 / 4 , y+3 / 4 , − x loop_
169 −x+1 / 2 , − y+1 / 2 , − z _space_group_symop_id
170 −x+1 / 2 , y+3 / 4 , z+1 / 4 _space_group_symop_operation_xyz
171 x+3 / 4 , − y+1 / 2 , z+1 / 4 1 x,y,z
172 x+3 / 4 , y+3 / 4 , − z 2 x , − y+1 / 4 , − z+1 / 4
173 −y+1 / 2 , − z+1 / 2 , − x 3 −x+1 / 4 , y , − z+1 / 4
174 −y+1 / 2 , z+3 / 4 , x+1 / 4 4 −x+1 / 4 , − y+1 / 4 , z
175 y+3 / 4 , − z+1 / 2 , x+1 / 4 5 y,z,x
176 y+3 / 4 , z+3 / 4 , − x 6 y , − z+1 / 4 , − x+1 / 4
177 −z+1 / 2 , − x+1 / 2 , − y 7 −y+1 / 4 , z , − x+1 / 4
178 −z+1 / 2 , x+3 / 4 , y+1 / 4 8 −y+1 / 4 , − z+1 / 4 , x
179 z+3 / 4 , − x+1 / 2 , y+1 / 4 9 z ,x,y
180 z+3 / 4 , x+3 / 4 , − y 10 z , − x+1 / 4 , − y+1 / 4
181 y+1 / 2 , x+1 / 2 , z 11 −z+1 / 4 , x , − y+1 / 4
182 y+1 / 2 , − x+3 / 4 , − z+1 / 4 12 −z+1 / 4 , − x+1 / 4 , y
183 −y+3 / 4 , x+1 / 2 , − z+1 / 4 13 −y , − x , − z
184 −y+3 / 4 , − x+3 / 4 , z 14 −y , x+1 / 4 , z+1 / 4
185 x+1 / 2 , z+1 / 2 , y 15 y+1 / 4 , − x , z+1 / 4
186 x+1 / 2 , − z+3 / 4 , − y+1 / 4 16 y+1 / 4 , x+1 / 4 , − z
187 −x+3 / 4 , z+1 / 2 , − y+1 / 4 17 −x , − z , − y
188 −x+3 / 4 , − z+3 / 4 , y 18 −x , z+1 / 4 , y+1 / 4
189 z+1 / 2 , y+1 / 2 , x 19 x+1 / 4 , − z , y+1 / 4
190 z+1 / 2 , − y+3 / 4 , − x+1 / 4 20 x+1 / 4 , z+1 / 4 , − y
191 −z+3 / 4 , y+1 / 2 , − x+1 / 4 21 −z , − y , − x
192 −z+3 / 4 , − y+3 / 4 , x 22 −z , y+1 / 4 , x+1 / 4
23 z+1 / 4 , − y , x+1 / 4
loop_ 24 z+1 / 4 , y+1 / 4 , − x
_atom_site_label 25 −x , − y , − z
_atom_site_type_symbol 26 −x , y+1 / 4 , z+1 / 4
_atom_site_symmetry_multiplicity 27 x+1 / 4 , − y , z+1 / 4
_atom_site_Wyckoff_label 28 x+1 / 4 , y+1 / 4 , − z
_atom_site_fract_x 29 −y , − z , − x
_atom_site_fract_y 30 −y , z+1 / 4 , x+1 / 4
_atom_site_fract_z 31 y+1 / 4 , − z , x+1 / 4
_atom_site_occupancy 32 y+1 / 4 , z+1 / 4 , − x
Si1 Si 8 a 0.12500 0.12500 0.12500 1.00000 33 −z , − x , − y
O1 O 16 c 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1 . 0 0 0 0 0 34 −z , x+1 / 4 , y+1 / 4
35 z+1 / 4 , − x , y+1 / 4
Ideal β-Cristobalite (SiO2 , C9): A2B_cF24_227_c_a - POSCAR 36 z+1 / 4 , x+1 / 4 , − y
37 y , x , z
38 y , − x+1 / 4 , − z+1 / 4
A2B_cF24_227_c_a & a −−p a r a m s= 7 . 1 6 6 & Fd (− 3 )m O_h^ 7 # 227 ( a c ) & cF24 &
39 −y+1 / 4 , x , − z+1 / 4
,→ C9 & SiO2 & b e t a ( h i g h ) C r i s t o b a l i t e −− i d e a l i z e d s t r u c t u r e &
40 −y+1 / 4 , − x+1 / 4 , z
,→ D. R. P e a c o r , Z e i t s c h r i f t f \ " { u } r k r i s t a l l o g r a p h i e 138 , 274−298
41 x , z , y
,→ ( 1973 )
42 x , − z+1 / 4 , − y+1 / 4
1.0000000000000000
43 −x+1 / 4 , z , − y+1 / 4
0.00000000000000 3.58300000000000 3.58300000000000
44 −x+1 / 4 , − z+1 / 4 , y
3.58300000000000 0.00000000000000 3.58300000000000
45 z , y , x
3.58300000000000 3.58300000000000 0.00000000000000
46 z , − y+1 / 4 , − x+1 / 4
O Si
47 −z+1 / 4 , y , − x+1 / 4
4 2
48 −z+1 / 4 , − y+1 / 4 , x
Direct
49 x , y+1 / 2 , z+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 O ( 16c )
50 x , − y+3 / 4 , − z+3 / 4
0.00000000000000 0.00000000000000 0.50000000000000 O ( 16c )
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4
0.00000000000000 0.50000000000000 0.00000000000000 O ( 16c )
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2
0.50000000000000 0.00000000000000 0.00000000000000 O ( 16c )
53 y , z+1 / 2 , x+1 / 2
0.12500000000000 0.12500000000000 0.12500000000000 Si ( 8a )
54 y , − z+3 / 4 , − x+3 / 4
0.87500000000000 0.87500000000000 0.87500000000000 Si ( 8a )
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2
NiTi2 : AB2_cF96_227_e_cf - CIF 57 z , x+1 / 2 , y+1 / 2
58 z , − x+3 / 4 , − y+3 / 4
# CIF f i l e 59 −z+1 / 4 , x+1 / 2 , − y+3 / 4
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2
data_findsym−output 61 −y , − x+1 / 2 , − z+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 62 −y , x+3 / 4 , z+3 / 4
63 y+1 / 4 , − x+1 / 2 , z+3 / 4
_chemical_name_mineral ’ ’ 64 y+1 / 4 , x+3 / 4 , − z+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ni Ti2 ’ 65 −x , − z+1 / 2 , − y+1 / 2
66 −x , z+3 / 4 , y+3 / 4
loop_ 67 x+1 / 4 , − z+1 / 2 , y+3 / 4
_publ_author_name 68 x+1 / 4 , z+3 / 4 , − y+1 / 2
’ G. A. Yurko ’ 69 −z , − y+1 / 2 , − x+1 / 2
’ J . W. B a r t o n ’ 70 −z , y+3 / 4 , x+3 / 4
’ J . Gordon P a r r ’ 71 z+1 / 4 , − y+1 / 2 , x+3 / 4
_journal_name_full 72 z+1 / 4 , y+3 / 4 , − x+1 / 2
; 73 −x , − y+1 / 2 , − z+1 / 2
Acta C r y s t a l l o g r a p h i c a 74 −x , y+3 / 4 , z+3 / 4
; 75 x+1 / 4 , − y+1 / 2 , z+3 / 4
_ j o u r n a l _ v o l u m e 12 76 x+1 / 4 , y+3 / 4 , − z+1 / 2
_ j o u r n a l _ y e a r 1959 77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 909 78 −y , z+3 / 4 , x+3 / 4
_ j o u r n a l _ p a g e _ l a s t 911 79 y+1 / 4 , − z+1 / 2 , x+3 / 4
_publ_Section_title 80 y+1 / 4 , z+3 / 4 , − x+1 / 2
; 81 −z , − x+1 / 2 , − y+1 / 2
The c r y s t a l s t r u c t u r e o f T i $ _ 2 $ N i 82 −z , x+3 / 4 , y+3 / 4
; 83 z+1 / 4 , − x+1 / 2 , y+3 / 4
84 z+1 / 4 , x+3 / 4 , − y+1 / 2
# Found i n P e a r s o n ’ s Handbook Vol IV , p p . 4715 85 y , x+1 / 2 , z+1 / 2
86 y , − x+3 / 4 , − z+3 / 4
_ a f l o w _ p r o t o ’ AB2_cF96_227_e_cf ’ 87 −y+1 / 4 , x+1 / 2 , − z+3 / 4
_ a f l o w _ p a r a m s ’ a , x2 , x3 ’ 88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
_aflow_params_values ’ 11.278 , 0.215 , 0.44 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 90 x , − z+3 / 4 , − y+3 / 4
_ a f l o w _ P e a r s o n ’ cF96 ’ 91 −x+1 / 4 , z+1 / 2 , − y+3 / 4
92 −x+1 / 4 , − z+3 / 4 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m" 93 z , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " F d −3 m: 2 " 94 z , − y+3 / 4 , − x+3 / 4
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227 95 −z+1 / 4 , y+1 / 2 , − x+3 / 4
96 −z+1 / 4 , − y+3 / 4 , x+1 / 2
_cell_length_a 11.27800 97 x+1 / 2 , y , z+1 / 2
_cell_length_b 11.27800 98 x+1 / 2 , − y+1 / 4 , − z+3 / 4
_cell_length_c 11.27800 99 −x+3 / 4 , y , − z+3 / 4
_cell_angle_alpha 90.00000 100 −x+3 / 4 , − y+1 / 4 , z+1 / 2
_cell_angle_beta 90.00000 101 y+1 / 2 , z , x+1 / 2
_cell_angle_gamma 90.00000 102 y+1 / 2 , − z+1 / 4 , − x+3 / 4

794
103 −y+3 / 4 , z , − x+3 / 4
104 −y+3 / 4 , − z+1 / 4 , x+1 / 2 AB2_cF96_227_e_cf & a , x2 , x3 −−p a r a m s=1 1 . 2 7 8 , 0 . 2 1 5 , 0 . 4 4 & Fd (− 3 )m O_h^ 7
105 z+1 / 2 , x , y+1 / 2 ,→ # 227 ( c e f ) & cF96 & & N i T i 2 & & G. A. Yurko , J . W. B a r t o n and
106 z+1 / 2 , − x+1 / 4 , − y+3 / 4 ,→ J . G. P a r r , A c t a C y r s t . 12 , 909−911 ( 1959 )
107 −z+3 / 4 , x , − y+3 / 4 1.0000000000000000
108 −z+3 / 4 , − x+1 / 4 , y+1 / 2 0.00000000000000 5.63900000000000 5.63900000000000
109 −y+1 / 2 , − x , − z+1 / 2 5.63900000000000 0.00000000000000 5.63900000000000
110 −y+1 / 2 , x+1 / 4 , z+3 / 4 5.63900000000000 5.63900000000000 0.00000000000000
111 y+3 / 4 , − x , z+3 / 4 Ni Ti
112 y+3 / 4 , x+1 / 4 , − z+1 / 2 8 16
113 −x+1 / 2 , − z , − y+1 / 2 Direct
114 −x+1 / 2 , z+1 / 4 , y+3 / 4 0 . 1 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 Ni ( 32e )
115 x+3 / 4 , − z , y+3 / 4 −0 . 1 4 5 0 0 0 0 0 0 0 0 0 0 0 0.21500000000000 0.21500000000000 Ni ( 32e )
116 x+3 / 4 , z+1 / 4 , − y+1 / 2 0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 4 5 0 0 0 0 0 0 0 0 0 0 0 0.21500000000000 Ni ( 32e )
117 −z+1 / 2 , − y , − x+1 / 2 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 0 . 1 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 Ni ( 32e )
118 −z+1 / 2 , y+1 / 4 , x+3 / 4 0.21500000000000 0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 4 5 0 0 0 0 0 0 0 0 0 0 0 Ni ( 32e )
119 z+3 / 4 , − y , x+3 / 4 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 0.14500000000000 Ni ( 32e )
120 z+3 / 4 , y+1 / 4 , − x+1 / 2 0.21500000000000 0.21500000000000 0.21500000000000 Ni ( 32e )
121 −x+1 / 2 , − y , − z+1 / 2 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 1 5 0 0 0 0 0 0 0 0 0 0 0 Ni ( 32e )
122 −x+1 / 2 , y+1 / 4 , z+3 / 4 0.00000000000000 0.00000000000000 0.00000000000000 Ti ( 16c )
123 x+3 / 4 , − y , z+3 / 4 0.00000000000000 0.00000000000000 0.50000000000000 Ti ( 16c )
124 x+3 / 4 , y+1 / 4 , − z+1 / 2 0.00000000000000 0.50000000000000 0.00000000000000 Ti ( 16c )
125 −y+1 / 2 , − z , − x+1 / 2 0.50000000000000 0.00000000000000 0.00000000000000 Ti ( 16c )
126 −y+1 / 2 , z+1 / 4 , x+3 / 4 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 0.44000000000000 Ti ( 48f )
127 y+3 / 4 , − z , x+3 / 4 0.19000000000000 0.19000000000000 0.56000000000000 Ti ( 48f )
128 y+3 / 4 , z+1 / 4 , − x+1 / 2 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 0 . 4 4 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 Ti ( 48f )
129 −z+1 / 2 , − x , − y+1 / 2 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 0.44000000000000 0.44000000000000 Ti ( 48f )
130 −z+1 / 2 , x+1 / 4 , y+3 / 4 0.19000000000000 0.56000000000000 0.19000000000000 Ti ( 48f )
131 z+3 / 4 , − x , y+3 / 4 0.19000000000000 0.56000000000000 0.56000000000000 Ti ( 48f )
132 z+3 / 4 , x+1 / 4 , − y+1 / 2 0 . 4 4 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 Ti ( 48f )
133 y+1 / 2 , x , z+1 / 2 0 . 4 4 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 0.44000000000000 Ti ( 48f )
134 y+1 / 2 , − x+1 / 4 , − z+3 / 4 0.44000000000000 0 . 4 4 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 1 9 0 0 0 0 0 0 0 0 0 0 0 0 Ti ( 48f )
135 −y+3 / 4 , x , − z+3 / 4 0.56000000000000 0.19000000000000 0.19000000000000 Ti ( 48f )
136 −y+3 / 4 , − x+1 / 4 , z+1 / 2 0.56000000000000 0.19000000000000 0.56000000000000 Ti ( 48f )
137 x+1 / 2 , z , y+1 / 2 0.56000000000000 0.56000000000000 0.19000000000000 Ti ( 48f )
138 x+1 / 2 , − z+1 / 4 , − y+3 / 4
139 −x+3 / 4 , z , − y+3 / 4 NaTl (B32): AB_cF16_227_a_b - CIF
140 −x+3 / 4 , − z+1 / 4 , y+1 / 2
141 z+1 / 2 , y , x+1 / 2 # CIF f i l e
142 z+1 / 2 , − y+1 / 4 , − x+3 / 4
143 −z+3 / 4 , y , − x+3 / 4 data_findsym−output
144 −z+3 / 4 , − y+1 / 4 , x+1 / 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
145 x+1 / 2 , y+1 / 2 , z
146 x+1 / 2 , − y+3 / 4 , − z+1 / 4 _ c h e m i c a l _ n a m e _ m i n e r a l ’ Z i n t l Phase ’
147 −x+3 / 4 , y+1 / 2 , − z+1 / 4 _ c h e m i c a l _ f o r m u l a _ s u m ’ Na Tl ’
148 −x+3 / 4 , − y+3 / 4 , z
149 y+1 / 2 , z+1 / 2 , x loop_
150 y+1 / 2 , − z+3 / 4 , − x+1 / 4 _publ_author_name
151 −y+3 / 4 , z+1 / 2 , − x+1 / 4 ’ K. Kuriyama ’
152 −y+3 / 4 , − z+3 / 4 , x ’ S. Saito ’
153 z+1 / 2 , x+1 / 2 , y ’ K. Iwamura ’
154 z+1 / 2 , − x+3 / 4 , − y+1 / 4 _journal_name_full
155 −z+3 / 4 , x+1 / 2 , − y+1 / 4 ;
156 −z+3 / 4 , − x+3 / 4 , y J o u r n a l o f P h y s i c s and C h e m i s t r y o f S o l i d s
157 −y+1 / 2 , − x+1 / 2 , − z ;
158 −y+1 / 2 , x+3 / 4 , z+1 / 4 _ j o u r n a l _ v o l u m e 40
159 y+3 / 4 , − x+1 / 2 , z+1 / 4 _ j o u r n a l _ y e a r 1979
160 y+3 / 4 , x+3 / 4 , − z _ j o u r n a l _ p a g e _ f i r s t 457
161 −x+1 / 2 , − z+1 / 2 , − y _ j o u r n a l _ p a g e _ l a s t 461
162 −x+1 / 2 , z+3 / 4 , y+1 / 4 _publ_Section_title
163 x+3 / 4 , − z+1 / 2 , y+1 / 4 ;
164 x+3 / 4 , z+3 / 4 , − y U l t r a s o n i c s t u d y on t h e e l a s t i c m o d u l i o f t h e NaTl ( B32 ) s t r u c t u r e
165 −z+1 / 2 , − y+1 / 2 , − x ;
166 −z+1 / 2 , y+3 / 4 , x+1 / 4
167 z+3 / 4 , − y+1 / 2 , x+1 / 4 # Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / i s p / c r y s t a l l o g r a p h i c / docs /
168 z+3 / 4 , y+3 / 4 , − x ,→ s d _ 0 5 2 8 6 4 4
169 −x+1 / 2 , − y+1 / 2 , − z
170 −x+1 / 2 , y+3 / 4 , z+1 / 4 _ a f l o w _ p r o t o ’ AB_cF16_227_a_b ’
171 x+3 / 4 , − y+1 / 2 , z+1 / 4 _aflow_params ’a ’
172 x+3 / 4 , y+3 / 4 , − z _aflow_params_values ’ 7.483 ’
173 −y+1 / 2 , − z+1 / 2 , − x _ a f l o w _ S t r u k t u r b e r i c h t ’ B32 ’
174 −y+1 / 2 , z+3 / 4 , x+1 / 4 _ a f l o w _ P e a r s o n ’ cF16 ’
175 y+3 / 4 , − z+1 / 2 , x+1 / 4
176 y+3 / 4 , z+3 / 4 , − x _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m"
177 −z+1 / 2 , − x+1 / 2 , − y _symmetry_space_group_name_H−M " F d −3 m: 2 "
178 −z+1 / 2 , x+3 / 4 , y+1 / 4 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227
179 z+3 / 4 , − x+1 / 2 , y+1 / 4
180 z+3 / 4 , x+3 / 4 , − y _cell_length_a 7.48300
181 y+1 / 2 , x+1 / 2 , z _cell_length_b 7.48300
182 y+1 / 2 , − x+3 / 4 , − z+1 / 4 _cell_length_c 7.48300
183 −y+3 / 4 , x+1 / 2 , − z+1 / 4 _cell_angle_alpha 90.00000
184 −y+3 / 4 , − x+3 / 4 , z _cell_angle_beta 90.00000
185 x+1 / 2 , z+1 / 2 , y _cell_angle_gamma 90.00000
186 x+1 / 2 , − z+3 / 4 , − y+1 / 4
187 −x+3 / 4 , z+1 / 2 , − y+1 / 4 loop_
188 −x+3 / 4 , − z+3 / 4 , y _space_group_symop_id
189 z+1 / 2 , y+1 / 2 , x _space_group_symop_operation_xyz
190 z+1 / 2 , − y+3 / 4 , − x+1 / 4 1 x,y,z
191 −z+3 / 4 , y+1 / 2 , − x+1 / 4 2 x , − y+1 / 4 , − z+1 / 4
192 −z+3 / 4 , − y+3 / 4 , x 3 −x+1 / 4 , y , − z+1 / 4
4 −x+1 / 4 , − y+1 / 4 , z
loop_ 5 y,z,x
_atom_site_label 6 y , − z+1 / 4 , − x+1 / 4
_atom_site_type_symbol 7 −y+1 / 4 , z , − x+1 / 4
_atom_site_symmetry_multiplicity 8 −y+1 / 4 , − z+1 / 4 , x
_atom_site_Wyckoff_label 9 z ,x,y
_atom_site_fract_x 10 z , − x+1 / 4 , − y+1 / 4
_atom_site_fract_y 11 −z+1 / 4 , x , − y+1 / 4
_atom_site_fract_z 12 −z+1 / 4 , − x+1 / 4 , y
_atom_site_occupancy 13 −y , − x , − z
T i 1 T i 16 c 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1 . 0 0 0 0 0 14 −y , x+1 / 4 , z+1 / 4
Ni1 Ni 32 e 0 . 2 1 5 0 0 0 . 2 1 5 0 0 0 . 2 1 5 0 0 1 . 0 0 0 0 0 15 y+1 / 4 , − x , z+1 / 4
T i 2 T i 48 f 0 . 4 4 0 0 0 0 . 1 2 5 0 0 0 . 1 2 5 0 0 1 . 0 0 0 0 0 16 y+1 / 4 , x+1 / 4 , − z
17 −x , − z , − y
18 −x , z+1 / 4 , y+1 / 4
NiTi2 : AB2_cF96_227_e_cf - POSCAR
19 x+1 / 4 , − z , y+1 / 4

795
20 x+1 / 4 , z+1 / 4 , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z+1 / 4 , x+3 / 4
22 −z , y+1 / 4 , x+1 / 4 127 y+3 / 4 , − z , x+3 / 4
23 z+1 / 4 , − y , x+1 / 4 128 y+3 / 4 , z+1 / 4 , − x+1 / 2
24 z+1 / 4 , y+1 / 4 , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x+1 / 4 , y+3 / 4
26 −x , y+1 / 4 , z+1 / 4 131 z+3 / 4 , − x , y+3 / 4
27 x+1 / 4 , − y , z+1 / 4 132 z+3 / 4 , x+1 / 4 , − y+1 / 2
28 x+1 / 4 , y+1 / 4 , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x+1 / 4 , − z+3 / 4
30 −y , z+1 / 4 , x+1 / 4 135 −y+3 / 4 , x , − z+3 / 4
31 y+1 / 4 , − z , x+1 / 4 136 −y+3 / 4 , − x+1 / 4 , z+1 / 2
32 y+1 / 4 , z+1 / 4 , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z+1 / 4 , − y+3 / 4
34 −z , x+1 / 4 , y+1 / 4 139 −x+3 / 4 , z , − y+3 / 4
35 z+1 / 4 , − x , y+1 / 4 140 −x+3 / 4 , − z+1 / 4 , y+1 / 2
36 z+1 / 4 , x+1 / 4 , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y+1 / 4 , − x+3 / 4
38 y , − x+1 / 4 , − z+1 / 4 143 −z+3 / 4 , y , − x+3 / 4
39 −y+1 / 4 , x , − z+1 / 4 144 −z+3 / 4 , − y+1 / 4 , x+1 / 2
40 −y+1 / 4 , − x+1 / 4 , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+3 / 4 , − z+1 / 4
42 x , − z+1 / 4 , − y+1 / 4 147 −x+3 / 4 , y+1 / 2 , − z+1 / 4
43 −x+1 / 4 , z , − y+1 / 4 148 −x+3 / 4 , − y+3 / 4 , z
44 −x+1 / 4 , − z+1 / 4 , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+3 / 4 , − x+1 / 4
46 z , − y+1 / 4 , − x+1 / 4 151 −y+3 / 4 , z+1 / 2 , − x+1 / 4
47 −z+1 / 4 , y , − x+1 / 4 152 −y+3 / 4 , − z+3 / 4 , x
48 −z+1 / 4 , − y+1 / 4 , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+3 / 4 , − y+1 / 4
50 x , − y+3 / 4 , − z+3 / 4 155 −z+3 / 4 , x+1 / 2 , − y+1 / 4
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4 156 −z+3 / 4 , − x+3 / 4 , y
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+3 / 4 , z+1 / 4
54 y , − z+3 / 4 , − x+3 / 4 159 y+3 / 4 , − x+1 / 2 , z+1 / 4
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4 160 y+3 / 4 , x+3 / 4 , − z
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+3 / 4 , y+1 / 4
58 z , − x+3 / 4 , − y+3 / 4 163 x+3 / 4 , − z+1 / 2 , y+1 / 4
59 −z+1 / 4 , x+1 / 2 , − y+3 / 4 164 x+3 / 4 , z+3 / 4 , − y
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+3 / 4 , x+1 / 4
62 −y , x+3 / 4 , z+3 / 4 167 z+3 / 4 , − y+1 / 2 , x+1 / 4
63 y+1 / 4 , − x+1 / 2 , z+3 / 4 168 z+3 / 4 , y+3 / 4 , − x
64 y+1 / 4 , x+3 / 4 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+3 / 4 , z+1 / 4
66 −x , z+3 / 4 , y+3 / 4 171 x+3 / 4 , − y+1 / 2 , z+1 / 4
67 x+1 / 4 , − z+1 / 2 , y+3 / 4 172 x+3 / 4 , y+3 / 4 , − z
68 x+1 / 4 , z+3 / 4 , − y+1 / 2 173 −y+1 / 2 , − z+1 / 2 , − x
69 −z , − y+1 / 2 , − x+1 / 2 174 −y+1 / 2 , z+3 / 4 , x+1 / 4
70 −z , y+3 / 4 , x+3 / 4 175 y+3 / 4 , − z+1 / 2 , x+1 / 4
71 z+1 / 4 , − y+1 / 2 , x+3 / 4 176 y+3 / 4 , z+3 / 4 , − x
72 z+1 / 4 , y+3 / 4 , − x+1 / 2 177 −z+1 / 2 , − x+1 / 2 , − y
73 −x , − y+1 / 2 , − z+1 / 2 178 −z+1 / 2 , x+3 / 4 , y+1 / 4
74 −x , y+3 / 4 , z+3 / 4 179 z+3 / 4 , − x+1 / 2 , y+1 / 4
75 x+1 / 4 , − y+1 / 2 , z+3 / 4 180 z+3 / 4 , x+3 / 4 , − y
76 x+1 / 4 , y+3 / 4 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+3 / 4 , − z+1 / 4
78 −y , z+3 / 4 , x+3 / 4 183 −y+3 / 4 , x+1 / 2 , − z+1 / 4
79 y+1 / 4 , − z+1 / 2 , x+3 / 4 184 −y+3 / 4 , − x+3 / 4 , z
80 y+1 / 4 , z+3 / 4 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+3 / 4 , − y+1 / 4
82 −z , x+3 / 4 , y+3 / 4 187 −x+3 / 4 , z+1 / 2 , − y+1 / 4
83 z+1 / 4 , − x+1 / 2 , y+3 / 4 188 −x+3 / 4 , − z+3 / 4 , y
84 z+1 / 4 , x+3 / 4 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+3 / 4 , − x+1 / 4
86 y , − x+3 / 4 , − z+3 / 4 191 −z+3 / 4 , y+1 / 2 , − x+1 / 4
87 −y+1 / 4 , x+1 / 2 , − z+3 / 4 192 −z+3 / 4 , − y+3 / 4 , x
88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+3 / 4 , − y+3 / 4 _atom_site_label
91 −x+1 / 4 , z+1 / 2 , − y+3 / 4 _atom_site_type_symbol
92 −x+1 / 4 , − z+3 / 4 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+3 / 4 , − x+3 / 4 _atom_site_fract_x
95 −z+1 / 4 , y+1 / 2 , − x+3 / 4 _atom_site_fract_y
96 −z+1 / 4 , − y+3 / 4 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y+1 / 4 , − z+3 / 4 Na1 Na 8 a 0.12500 0.12500 0.12500 1.00000
99 −x+3 / 4 , y , − z+3 / 4 Tl1 Tl 8 b 0.37500 0.37500 0.37500 1.00000
100 −x+3 / 4 , − y+1 / 4 , z+1 / 2
101 y+1 / 2 , z , x+1 / 2 NaTl (B32): AB_cF16_227_a_b - POSCAR
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
103 −y+3 / 4 , z , − x+3 / 4
AB_cF16_227_a_b & a −−p a r a m s= 7 . 4 8 3 & Fd (− 3 )m O_h^ 7 # 227 ( ab ) & cF16 &
104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
,→ B32 & NaTl & Z i n t l P h a s e & K. Kuriyama and S . S a i t o and K.
105 z+1 / 2 , x , y+1 / 2
,→ Iwamura , J . P h y s . Chem. S o l i d s 40 , 457−461 ( 1979 )
106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
1.0000000000000000
107 −z+3 / 4 , x , − y+3 / 4
0.00000000000000 3.74150000000000 3.74150000000000
108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
3.74150000000000 0.00000000000000 3.74150000000000
109 −y+1 / 2 , − x , − z+1 / 2
3.74150000000000 3.74150000000000 0.00000000000000
110 −y+1 / 2 , x+1 / 4 , z+3 / 4
Na Tl
111 y+3 / 4 , − x , z+3 / 4
2 2
112 y+3 / 4 , x+1 / 4 , − z+1 / 2
Direct
113 −x+1 / 2 , − z , − y+1 / 2
0.12500000000000 0.12500000000000 0.12500000000000 Na ( 8a )
114 −x+1 / 2 , z+1 / 4 , y+3 / 4
0.87500000000000 0.87500000000000 0.87500000000000 Na ( 8a )
115 x+3 / 4 , − z , y+3 / 4
0.37500000000000 0.37500000000000 0.37500000000000 Tl ( 8b )
116 x+3 / 4 , z+1 / 4 , − y+1 / 2
0.62500000000000 0.62500000000000 0.62500000000000 Tl ( 8b )
117 −z+1 / 2 , − y , − x+1 / 2
118 −z+1 / 2 , y+1 / 4 , x+3 / 4
119 z+3 / 4 , − y , x+3 / 4 Si34 Clathrate: A_cF136_227_aeg - CIF
120 z+3 / 4 , y+1 / 4 , − x+1 / 2
121 −x+1 / 2 , − y , − z+1 / 2 # CIF f i l e
122 −x+1 / 2 , y+1 / 4 , z+3 / 4
123 x+3 / 4 , − y , z+3 / 4 data_findsym−output
124 x+3 / 4 , y+1 / 4 , − z+1 / 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM

796
_chemical_name_mineral ’ Clathrate ’ 63 y+1 / 4 , − x+1 / 2 , z+3 / 4
_ c h e m i c a l _ f o r m u l a _ s u m ’ Si ’ 64 y+1 / 4 , x+3 / 4 , − z+1 / 2
65 −x , − z+1 / 2 , − y+1 / 2
loop_ 66 −x , z+3 / 4 , y+3 / 4
_publ_author_name 67 x+1 / 4 , − z+1 / 2 , y+3 / 4
’ Gary B. Adams ’ 68 x+1 / 4 , z+3 / 4 , − y+1 / 2
’ M i c h a e l O’ K e e f f e ’ 69 −z , − y+1 / 2 , − x+1 / 2
’ A l e x a n d e r A. Demkov ’ 70 −z , y+3 / 4 , x+3 / 4
’ O t t o F . Sankey ’ 71 z+1 / 4 , − y+1 / 2 , x+3 / 4
’ Yin−Min Huang ’ 72 z+1 / 4 , y+3 / 4 , − x+1 / 2
_journal_name_full 73 −x , − y+1 / 2 , − z+1 / 2
; 74 −x , y+3 / 4 , z+3 / 4
P h y s i c a l Review B 75 x+1 / 4 , − y+1 / 2 , z+3 / 4
; 76 x+1 / 4 , y+3 / 4 , − z+1 / 2
_ j o u r n a l _ v o l u m e 49 77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ y e a r 1994 78 −y , z+3 / 4 , x+3 / 4
_ j o u r n a l _ p a g e _ f i r s t 8048 79 y+1 / 4 , − z+1 / 2 , x+3 / 4
_ j o u r n a l _ p a g e _ l a s t 8053 80 y+1 / 4 , z+3 / 4 , − x+1 / 2
_publ_Section_title 81 −z , − x+1 / 2 , − y+1 / 2
; 82 −z , x+3 / 4 , y+3 / 4
Wide−band−gap S i i n open f o u r f o l d − c o o r d i n a t e d c l a t h r a t e s t r u c t u r e s 83 z+1 / 4 , − x+1 / 2 , y+3 / 4
; 84 z+1 / 4 , x+3 / 4 , − y+1 / 2
85 y , x+1 / 2 , z+1 / 2
_ a f l o w _ p r o t o ’ A_cF136_227_aeg ’ 86 y , − x+3 / 4 , − z+3 / 4
_ a f l o w _ p a r a m s ’ a , x2 , x3 , z3 ’ 87 −y+1 / 4 , x+1 / 2 , − z+3 / 4
_aflow_params_values ’ 14.864 , 0.2624 , 0.1824 , 0.3701 ’ 88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ P e a r s o n ’ cF136 ’ 90 x , − z+3 / 4 , − y+3 / 4
91 −x+1 / 4 , z+1 / 2 , − y+3 / 4
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m" 92 −x+1 / 4 , − z+3 / 4 , y+1 / 2
_symmetry_space_group_name_H−M " F d −3 m: 2 " 93 z , y+1 / 2 , x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227 94 z , − y+3 / 4 , − x+3 / 4
95 −z+1 / 4 , y+1 / 2 , − x+3 / 4
_cell_length_a 14.86400 96 −z+1 / 4 , − y+3 / 4 , x+1 / 2
_cell_length_b 14.86400 97 x+1 / 2 , y , z+1 / 2
_cell_length_c 14.86400 98 x+1 / 2 , − y+1 / 4 , − z+3 / 4
_cell_angle_alpha 90.00000 99 −x+3 / 4 , y , − z+3 / 4
_cell_angle_beta 90.00000 100 −x+3 / 4 , − y+1 / 4 , z+1 / 2
_cell_angle_gamma 90.00000 101 y+1 / 2 , z , x+1 / 2
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
loop_ 103 −y+3 / 4 , z , − x+3 / 4
_space_group_symop_id 104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
_space_group_symop_operation_xyz 105 z+1 / 2 , x , y+1 / 2
1 x,y,z 106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
2 x , − y+1 / 4 , − z+1 / 4 107 −z+3 / 4 , x , − y+3 / 4
3 −x+1 / 4 , y , − z+1 / 4 108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
4 −x+1 / 4 , − y+1 / 4 , z 109 −y+1 / 2 , − x , − z+1 / 2
5 y,z,x 110 −y+1 / 2 , x+1 / 4 , z+3 / 4
6 y , − z+1 / 4 , − x+1 / 4 111 y+3 / 4 , − x , z+3 / 4
7 −y+1 / 4 , z , − x+1 / 4 112 y+3 / 4 , x+1 / 4 , − z+1 / 2
8 −y+1 / 4 , − z+1 / 4 , x 113 −x+1 / 2 , − z , − y+1 / 2
9 z ,x,y 114 −x+1 / 2 , z+1 / 4 , y+3 / 4
10 z , − x+1 / 4 , − y+1 / 4 115 x+3 / 4 , − z , y+3 / 4
11 −z+1 / 4 , x , − y+1 / 4 116 x+3 / 4 , z+1 / 4 , − y+1 / 2
12 −z+1 / 4 , − x+1 / 4 , y 117 −z+1 / 2 , − y , − x+1 / 2
13 −y , − x , − z 118 −z+1 / 2 , y+1 / 4 , x+3 / 4
14 −y , x+1 / 4 , z+1 / 4 119 z+3 / 4 , − y , x+3 / 4
15 y+1 / 4 , − x , z+1 / 4 120 z+3 / 4 , y+1 / 4 , − x+1 / 2
16 y+1 / 4 , x+1 / 4 , − z 121 −x+1 / 2 , − y , − z+1 / 2
17 −x , − z , − y 122 −x+1 / 2 , y+1 / 4 , z+3 / 4
18 −x , z+1 / 4 , y+1 / 4 123 x+3 / 4 , − y , z+3 / 4
19 x+1 / 4 , − z , y+1 / 4 124 x+3 / 4 , y+1 / 4 , − z+1 / 2
20 x+1 / 4 , z+1 / 4 , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z+1 / 4 , x+3 / 4
22 −z , y+1 / 4 , x+1 / 4 127 y+3 / 4 , − z , x+3 / 4
23 z+1 / 4 , − y , x+1 / 4 128 y+3 / 4 , z+1 / 4 , − x+1 / 2
24 z+1 / 4 , y+1 / 4 , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x+1 / 4 , y+3 / 4
26 −x , y+1 / 4 , z+1 / 4 131 z+3 / 4 , − x , y+3 / 4
27 x+1 / 4 , − y , z+1 / 4 132 z+3 / 4 , x+1 / 4 , − y+1 / 2
28 x+1 / 4 , y+1 / 4 , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x+1 / 4 , − z+3 / 4
30 −y , z+1 / 4 , x+1 / 4 135 −y+3 / 4 , x , − z+3 / 4
31 y+1 / 4 , − z , x+1 / 4 136 −y+3 / 4 , − x+1 / 4 , z+1 / 2
32 y+1 / 4 , z+1 / 4 , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z+1 / 4 , − y+3 / 4
34 −z , x+1 / 4 , y+1 / 4 139 −x+3 / 4 , z , − y+3 / 4
35 z+1 / 4 , − x , y+1 / 4 140 −x+3 / 4 , − z+1 / 4 , y+1 / 2
36 z+1 / 4 , x+1 / 4 , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y+1 / 4 , − x+3 / 4
38 y , − x+1 / 4 , − z+1 / 4 143 −z+3 / 4 , y , − x+3 / 4
39 −y+1 / 4 , x , − z+1 / 4 144 −z+3 / 4 , − y+1 / 4 , x+1 / 2
40 −y+1 / 4 , − x+1 / 4 , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+3 / 4 , − z+1 / 4
42 x , − z+1 / 4 , − y+1 / 4 147 −x+3 / 4 , y+1 / 2 , − z+1 / 4
43 −x+1 / 4 , z , − y+1 / 4 148 −x+3 / 4 , − y+3 / 4 , z
44 −x+1 / 4 , − z+1 / 4 , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+3 / 4 , − x+1 / 4
46 z , − y+1 / 4 , − x+1 / 4 151 −y+3 / 4 , z+1 / 2 , − x+1 / 4
47 −z+1 / 4 , y , − x+1 / 4 152 −y+3 / 4 , − z+3 / 4 , x
48 −z+1 / 4 , − y+1 / 4 , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+3 / 4 , − y+1 / 4
50 x , − y+3 / 4 , − z+3 / 4 155 −z+3 / 4 , x+1 / 2 , − y+1 / 4
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4 156 −z+3 / 4 , − x+3 / 4 , y
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+3 / 4 , z+1 / 4
54 y , − z+3 / 4 , − x+3 / 4 159 y+3 / 4 , − x+1 / 2 , z+1 / 4
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4 160 y+3 / 4 , x+3 / 4 , − z
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+3 / 4 , y+1 / 4
58 z , − x+3 / 4 , − y+3 / 4 163 x+3 / 4 , − z+1 / 2 , y+1 / 4
59 −z+1 / 4 , x+1 / 2 , − y+3 / 4 164 x+3 / 4 , z+3 / 4 , − y
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+3 / 4 , x+1 / 4
62 −y , x+3 / 4 , z+3 / 4 167 z+3 / 4 , − y+1 / 2 , x+1 / 4

797
168 z+3 / 4 , y+3 / 4 , − x _ j o u r n a l _ y e a r 1927
169 −x+1 / 2 , − y+1 / 2 , − z _ j o u r n a l _ p a g e _ f i r s t 3107
170 −x+1 / 2 , y+3 / 4 , z+1 / 4 _ j o u r n a l _ p a g e _ l a s t 3114
171 x+3 / 4 , − y+1 / 2 , z+1 / 4 _publ_Section_title
172 x+3 / 4 , y+3 / 4 , − z ;
173 −y+1 / 2 , − z+1 / 2 , − x The C r y s t a l S t r u c t u r e s o f Two I n t e r m e t a l l i c Compounds
174 −y+1 / 2 , z+3 / 4 , x+1 / 4 ;
175 y+3 / 4 , − z+1 / 2 , x+1 / 4
176 y+3 / 4 , z+3 / 4 , − x # Found i n Wyckoff , V o l . I , p p . 365−367
177 −z+1 / 2 , − x+1 / 2 , − y
178 −z+1 / 2 , x+3 / 4 , y+1 / 4 _ a f l o w _ p r o t o ’ A2B_cF24_227_d_a ’
179 z+3 / 4 , − x+1 / 2 , y+1 / 4 _aflow_params ’a ’
180 z+3 / 4 , x+3 / 4 , − y _aflow_params_values ’ 7.02 ’
181 y+1 / 2 , x+1 / 2 , z _ a f l o w _ S t r u k t u r b e r i c h t ’ C15 ’
182 y+1 / 2 , − x+3 / 4 , − z+1 / 4 _ a f l o w _ P e a r s o n ’ cF24 ’
183 −y+3 / 4 , x+1 / 2 , − z+1 / 4
184 −y+3 / 4 , − x+3 / 4 , z _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m"
185 x+1 / 2 , z+1 / 2 , y _symmetry_space_group_name_H−M " F d −3 m: 2 "
186 x+1 / 2 , − z+3 / 4 , − y+1 / 4 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227
187 −x+3 / 4 , z+1 / 2 , − y+1 / 4
188 −x+3 / 4 , − z+3 / 4 , y _cell_length_a 7.02000
189 z+1 / 2 , y+1 / 2 , x _cell_length_b 7.02000
190 z+1 / 2 , − y+3 / 4 , − x+1 / 4 _cell_length_c 7.02000
191 −z+3 / 4 , y+1 / 2 , − x+1 / 4 _cell_angle_alpha 90.00000
192 −z+3 / 4 , − y+3 / 4 , x _cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
loop_
_atom_site_label loop_
_atom_site_type_symbol _space_group_symop_id
_atom_site_symmetry_multiplicity _space_group_symop_operation_xyz
_atom_site_Wyckoff_label 1 x,y,z
_atom_site_fract_x 2 x , − y+1 / 4 , − z+1 / 4
_atom_site_fract_y 3 −x+1 / 4 , y , − z+1 / 4
_atom_site_fract_z 4 −x+1 / 4 , − y+1 / 4 , z
_atom_site_occupancy 5 y,z,x
Si1 Si 8 a 0.12500 0.12500 0.12500 1.00000 6 y , − z+1 / 4 , − x+1 / 4
S i 2 S i 32 e 0 . 2 6 2 4 0 0 . 2 6 2 4 0 0 . 2 6 2 4 0 1 . 0 0 0 0 0 7 −y+1 / 4 , z , − x+1 / 4
S i 3 S i 96 g 0 . 1 8 2 4 0 0 . 1 8 2 4 0 0 . 3 7 0 1 0 1 . 0 0 0 0 0 8 −y+1 / 4 , − z+1 / 4 , x
9 z ,x,y
Si34 Clathrate: A_cF136_227_aeg - POSCAR 10 z , − x+1 / 4 , − y+1 / 4
11 −z+1 / 4 , x , − y+1 / 4
12 −z+1 / 4 , − x+1 / 4 , y
A_cF136_227_aeg & a , x2 , x3 , z3 −−p a r a m s=1 4 . 8 6 4 , 0 . 2 6 2 4 , 0 . 1 8 2 4 , 0 . 3 7 0 1 & Fd (−
13 −y , − x , − z
,→ 3 )m O_h^ 7 # 227 ( a e g ) & cF136 & & S i & C l a t h r a t e & G. B. Adams
14 −y , x+1 / 4 , z+1 / 4
,→ , M. O’ Keefe , A. A. Demkov , O. F . Sankey and Y.−M. Huang , P h y s .
15 y+1 / 4 , − x , z+1 / 4
,→ R e v . B 49 , 8048−8053 ( 1994 )
16 y+1 / 4 , x+1 / 4 , − z
1.0000000000000000
17 −x , − z , − y
0.00000000000000 7.43200000000000 7.43200000000000
18 −x , z+1 / 4 , y+1 / 4
7.43200000000000 0.00000000000000 7.43200000000000
19 x+1 / 4 , − z , y+1 / 4
7.43200000000000 7.43200000000000 0.00000000000000
20 x+1 / 4 , z+1 / 4 , − y
Si
21 −z , − y , − x
34
22 −z , y+1 / 4 , x+1 / 4
Direct
23 z+1 / 4 , − y , x+1 / 4
0.26240000000000 0.26240000000000 0.26240000000000 Si ( 32e )
24 z+1 / 4 , y+1 / 4 , − x
0.26240000000000 0.26240000000000 0.71280000000000 Si ( 32e )
25 −x , − y , − z
−0 . 2 6 2 4 0 0 0 0 0 0 0 0 0 0 0.28720000000000 0.73760000000000 Si ( 32e )
26 −x , y+1 / 4 , z+1 / 4
0.26240000000000 0.71280000000000 0.26240000000000 Si ( 32e )
27 x+1 / 4 , − y , z+1 / 4
0.28720000000000 0 . 7 3 7 6 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 2 4 0 0 0 0 0 0 0 0 0 0 Si ( 32e )
28 x+1 / 4 , y+1 / 4 , − z
0.71280000000000 0.26240000000000 0.26240000000000 Si ( 32e )
29 −y , − z , − x
0 . 7 3 7 6 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 2 4 0 0 0 0 0 0 0 0 0 0 0.28720000000000 Si ( 32e )
30 −y , z+1 / 4 , x+1 / 4
0.73760000000000 0.73760000000000 0.73760000000000 Si ( 32e )
31 y+1 / 4 , − z , x+1 / 4
0.12500000000000 0.12500000000000 0.12500000000000 Si ( 8a )
32 y+1 / 4 , z+1 / 4 , − x
0.87500000000000 0.87500000000000 0.87500000000000 Si ( 8a )
33 −z , − x , − y
0.00530000000000 0.23490000000000 0.62990000000000 Si ( 96g )
34 −z , x+1 / 4 , y+1 / 4
0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 −0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 0.23490000000000 Si ( 96g )
35 z+1 / 4 , − x , y+1 / 4
−0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 0.37010000000000 0.37010000000000 Si ( 96g )
36 z+1 / 4 , x+1 / 4 , − y
−0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 0.37010000000000 0.76510000000000 Si ( 96g )
37 y , x , z
0.00530000000000 0.62990000000000 0.62990000000000 Si ( 96g )
38 y , − x+1 / 4 , − z+1 / 4
0.23490000000000 0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 −0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 Si ( 96g )
39 −y+1 / 4 , x , − z+1 / 4
0.23490000000000 0.62990000000000 0.00530000000000 Si ( 96g )
40 −y+1 / 4 , − x+1 / 4 , z
0.23490000000000 0 . 6 2 9 9 0 0 0 0 0 0 0 0 0 0 −0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 Si ( 96g )
41 x , z , y
0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 0.37010000000000 Si ( 96g )
42 x , − z+1 / 4 , − y+1 / 4
−0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 0.23490000000000 0.00530000000000 Si ( 96g )
43 −x+1 / 4 , z , − y+1 / 4
−0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 0.23490000000000 0.62990000000000 Si ( 96g )
44 −x+1 / 4 , − z+1 / 4 , y
0.37010000000000 0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 Si ( 96g )
45 z , y , x
0.37010000000000 0.37010000000000 0.76510000000000 Si ( 96g )
46 z , − y+1 / 4 , − x+1 / 4
0.37010000000000 0 . 7 6 5 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 Si ( 96g )
47 −z+1 / 4 , y , − x+1 / 4
0.37010000000000 0.76510000000000 0.37010000000000 Si ( 96g )
48 −z+1 / 4 , − y+1 / 4 , x
0.37010000000000 0.99470000000000 0.76510000000000 Si ( 96g )
49 x , y+1 / 2 , z+1 / 2
0.62990000000000 0.00530000000000 0.23490000000000 Si ( 96g )
50 x , − y+3 / 4 , − z+3 / 4
0.62990000000000 0.00530000000000 0.62990000000000 Si ( 96g )
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4
0 . 6 2 9 9 0 0 0 0 0 0 0 0 0 0 −0 . 3 7 0 1 0 0 0 0 0 0 0 0 0 0 0.23490000000000 Si ( 96g )
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2
0.62990000000000 0.62990000000000 0.00530000000000 Si ( 96g )
53 y , z+1 / 2 , x+1 / 2
0 . 7 6 5 1 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 5 3 0 0 0 0 0 0 0 0 0 0 0.37010000000000 Si ( 96g )
54 y , − z+3 / 4 , − x+3 / 4
0.76510000000000 0.37010000000000 0.37010000000000 Si ( 96g )
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4
0.76510000000000 0.37010000000000 0.99470000000000 Si ( 96g )
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2
0.99470000000000 0.76510000000000 0.37010000000000 Si ( 96g )
57 z , x+1 / 2 , y+1 / 2
58 z , − x+3 / 4 , − y+3 / 4
Cu2 Mg Cubic Laves (C15): A2B_cF24_227_d_a - CIF 59 −z+1 / 4 , x+1 / 2 , − y+3 / 4
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2
# CIF f i l e 61 −y , − x+1 / 2 , − z+1 / 2
62 −y , x+3 / 4 , z+3 / 4
data_findsym−output 63 y+1 / 4 , − x+1 / 2 , z+3 / 4
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 64 y+1 / 4 , x+3 / 4 , − z+1 / 2
65 −x , − z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ n a m e _ m i n e r a l ’ C u b i c Laves ’ 66 −x , z+3 / 4 , y+3 / 4
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cu2 Mg’ 67 x+1 / 4 , − z+1 / 2 , y+3 / 4
68 x+1 / 4 , z+3 / 4 , − y+1 / 2
loop_ 69 −z , − y+1 / 2 , − x+1 / 2
_publ_author_name 70 −z , y+3 / 4 , x+3 / 4
’ James B. F r i a u f ’ 71 z+1 / 4 , − y+1 / 2 , x+3 / 4
_journal_name_full 72 z+1 / 4 , y+3 / 4 , − x+1 / 2
; 73 −x , − y+1 / 2 , − z+1 / 2
J o u r n a l o f t h e American C h e m i c a l S o c i e t y 74 −x , y+3 / 4 , z+3 / 4
; 75 x+1 / 4 , − y+1 / 2 , z+3 / 4
_ j o u r n a l _ v o l u m e 49

798
76 x+1 / 4 , y+3 / 4 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+3 / 4 , − z+1 / 4
78 −y , z+3 / 4 , x+3 / 4 183 −y+3 / 4 , x+1 / 2 , − z+1 / 4
79 y+1 / 4 , − z+1 / 2 , x+3 / 4 184 −y+3 / 4 , − x+3 / 4 , z
80 y+1 / 4 , z+3 / 4 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+3 / 4 , − y+1 / 4
82 −z , x+3 / 4 , y+3 / 4 187 −x+3 / 4 , z+1 / 2 , − y+1 / 4
83 z+1 / 4 , − x+1 / 2 , y+3 / 4 188 −x+3 / 4 , − z+3 / 4 , y
84 z+1 / 4 , x+3 / 4 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+3 / 4 , − x+1 / 4
86 y , − x+3 / 4 , − z+3 / 4 191 −z+3 / 4 , y+1 / 2 , − x+1 / 4
87 −y+1 / 4 , x+1 / 2 , − z+3 / 4 192 −z+3 / 4 , − y+3 / 4 , x
88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+3 / 4 , − y+3 / 4 _atom_site_label
91 −x+1 / 4 , z+1 / 2 , − y+3 / 4 _atom_site_type_symbol
92 −x+1 / 4 , − z+3 / 4 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+3 / 4 , − x+3 / 4 _atom_site_fract_x
95 −z+1 / 4 , y+1 / 2 , − x+3 / 4 _atom_site_fract_y
96 −z+1 / 4 , − y+3 / 4 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y+1 / 4 , − z+3 / 4 Mg1 Mg 8 a 0.12500 0.12500 0.12500 1.00000
99 −x+3 / 4 , y , − z+3 / 4 Cu1 Cu 16 d 0 . 5 0 0 0 0 0 . 5 0 0 0 0 0 . 5 0 0 0 0 1 . 0 0 0 0 0
100 −x+3 / 4 , − y+1 / 4 , z+1 / 2
101 y+1 / 2 , z , x+1 / 2 Cu2 Mg Cubic Laves (C15): A2B_cF24_227_d_a - POSCAR
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
103 −y+3 / 4 , z , − x+3 / 4
A2B_cF24_227_d_a & a −−p a r a m s= 7 . 0 2 & Fd (− 3 )m O_h^ 7 # 227 ( ad ) & cF24 &
104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
,→ C15 & Cu2Mg & C u b i c L a v e s & J . B. F r i a u f , J . Am. Chem. S o c . 49 ,
105 z+1 / 2 , x , y+1 / 2
,→ 3107−3114 ( 1927 )
106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
1.0000000000000000
107 −z+3 / 4 , x , − y+3 / 4
0.00000000000000 3.51000000000000 3.51000000000000
108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
3.51000000000000 0.00000000000000 3.51000000000000
109 −y+1 / 2 , − x , − z+1 / 2
3.51000000000000 3.51000000000000 0.00000000000000
110 −y+1 / 2 , x+1 / 4 , z+3 / 4
Cu Mg
111 y+3 / 4 , − x , z+3 / 4
4 2
112 y+3 / 4 , x+1 / 4 , − z+1 / 2
Direct
113 −x+1 / 2 , − z , − y+1 / 2
0.00000000000000 0.50000000000000 0.50000000000000 Cu ( 16d )
114 −x+1 / 2 , z+1 / 4 , y+3 / 4
0.50000000000000 0.00000000000000 0.50000000000000 Cu ( 16d )
115 x+3 / 4 , − z , y+3 / 4
0.50000000000000 0.50000000000000 0.00000000000000 Cu ( 16d )
116 x+3 / 4 , z+1 / 4 , − y+1 / 2
0.50000000000000 0.50000000000000 0.50000000000000 Cu ( 16d )
117 −z+1 / 2 , − y , − x+1 / 2
0.12500000000000 0.12500000000000 0.12500000000000 Mg ( 8a )
118 −z+1 / 2 , y+1 / 4 , x+3 / 4
0.87500000000000 0.87500000000000 0.87500000000000 Mg ( 8a )
119 z+3 / 4 , − y , x+3 / 4
120 z+3 / 4 , y+1 / 4 , − x+1 / 2
121 −x+1 / 2 , − y , − z+1 / 2 Diamond (A4): A_cF8_227_a - CIF
122 −x+1 / 2 , y+1 / 4 , z+3 / 4
123 x+3 / 4 , − y , z+3 / 4 # CIF f i l e
124 x+3 / 4 , y+1 / 4 , − z+1 / 2
125 −y+1 / 2 , − z , − x+1 / 2 data_findsym−output
126 −y+1 / 2 , z+1 / 4 , x+3 / 4 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
127 y+3 / 4 , − z , x+3 / 4
128 y+3 / 4 , z+1 / 4 , − x+1 / 2 _ c h e m i c a l _ n a m e _ m i n e r a l ’ diamond ’
129 −z+1 / 2 , − x , − y+1 / 2 _ c h e m i c a l _ f o r m u l a _ s u m ’C’
130 −z+1 / 2 , x+1 / 4 , y+3 / 4
131 z+3 / 4 , − x , y+3 / 4 loop_
132 z+3 / 4 , x+1 / 4 , − y+1 / 2 _publ_author_name
133 y+1 / 2 , x , z+1 / 2 ’W. H. Bragg ’
134 y+1 / 2 , − x+1 / 4 , − z+3 / 4 ’W. L . Bragg ’
135 −y+3 / 4 , x , − z+3 / 4 _journal_name_full
136 −y+3 / 4 , − x+1 / 4 , z+1 / 2 ;
137 x+1 / 2 , z , y+1 / 2 P r o c e e d i n g s o f t h e R o y a l S o c i e t y o f London , S e r i e s A
138 x+1 / 2 , − z+1 / 4 , − y+3 / 4 ;
139 −x+3 / 4 , z , − y+3 / 4 _ j o u r n a l _ v o l u m e 89
140 −x+3 / 4 , − z+1 / 4 , y+1 / 2 _ j o u r n a l _ y e a r 1913
141 z+1 / 2 , y , x+1 / 2 _ j o u r n a l _ p a g e _ f i r s t 277
142 z+1 / 2 , − y+1 / 4 , − x+3 / 4 _ j o u r n a l _ p a g e _ l a s t 291
143 −z+3 / 4 , y , − x+3 / 4 _publ_Section_title
144 −z+3 / 4 , − y+1 / 4 , x+1 / 2 ;
145 x+1 / 2 , y+1 / 2 , z The S t r u c t u r e o f Diamond
146 x+1 / 2 , − y+3 / 4 , − z+1 / 4 ;
147 −x+3 / 4 , y+1 / 2 , − z+1 / 4
148 −x+3 / 4 , − y+3 / 4 , z _ a f l o w _ p r o t o ’ A_cF8_227_a ’
149 y+1 / 2 , z+1 / 2 , x _aflow_params ’a ’
150 y+1 / 2 , − z+3 / 4 , − x+1 / 4 _aflow_params_values ’ 3.55 ’
151 −y+3 / 4 , z+1 / 2 , − x+1 / 4 _ a f l o w _ S t r u k t u r b e r i c h t ’A4 ’
152 −y+3 / 4 , − z+3 / 4 , x _ a f l o w _ P e a r s o n ’ cF8 ’
153 z+1 / 2 , x+1 / 2 , y
154 z+1 / 2 , − x+3 / 4 , − y+1 / 4 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m"
155 −z+3 / 4 , x+1 / 2 , − y+1 / 4 _symmetry_space_group_name_H−M " F d −3 m: 2 "
156 −z+3 / 4 , − x+3 / 4 , y _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227
157 −y+1 / 2 , − x+1 / 2 , − z
158 −y+1 / 2 , x+3 / 4 , z+1 / 4 _cell_length_a 3.55000
159 y+3 / 4 , − x+1 / 2 , z+1 / 4 _cell_length_b 3.55000
160 y+3 / 4 , x+3 / 4 , − z _cell_length_c 3.55000
161 −x+1 / 2 , − z+1 / 2 , − y _cell_angle_alpha 90.00000
162 −x+1 / 2 , z+3 / 4 , y+1 / 4 _cell_angle_beta 90.00000
163 x+3 / 4 , − z+1 / 2 , y+1 / 4 _cell_angle_gamma 90.00000
164 x+3 / 4 , z+3 / 4 , − y
165 −z+1 / 2 , − y+1 / 2 , − x loop_
166 −z+1 / 2 , y+3 / 4 , x+1 / 4 _space_group_symop_id
167 z+3 / 4 , − y+1 / 2 , x+1 / 4 _space_group_symop_operation_xyz
168 z+3 / 4 , y+3 / 4 , − x 1 x,y,z
169 −x+1 / 2 , − y+1 / 2 , − z 2 x , − y+1 / 4 , − z+1 / 4
170 −x+1 / 2 , y+3 / 4 , z+1 / 4 3 −x+1 / 4 , y , − z+1 / 4
171 x+3 / 4 , − y+1 / 2 , z+1 / 4 4 −x+1 / 4 , − y+1 / 4 , z
172 x+3 / 4 , y+3 / 4 , − z 5 y,z,x
173 −y+1 / 2 , − z+1 / 2 , − x 6 y , − z+1 / 4 , − x+1 / 4
174 −y+1 / 2 , z+3 / 4 , x+1 / 4 7 −y+1 / 4 , z , − x+1 / 4
175 y+3 / 4 , − z+1 / 2 , x+1 / 4 8 −y+1 / 4 , − z+1 / 4 , x
176 y+3 / 4 , z+3 / 4 , − x 9 z ,x,y
177 −z+1 / 2 , − x+1 / 2 , − y 10 z , − x+1 / 4 , − y+1 / 4
178 −z+1 / 2 , x+3 / 4 , y+1 / 4 11 −z+1 / 4 , x , − y+1 / 4
179 z+3 / 4 , − x+1 / 2 , y+1 / 4 12 −z+1 / 4 , − x+1 / 4 , y
180 z+3 / 4 , x+3 / 4 , − y 13 −y , − x , − z
14 −y , x+1 / 4 , z+1 / 4

799
15 y+1 / 4 , − x , z+1 / 4 120 z+3 / 4 , y+1 / 4 , − x+1 / 2
16 y+1 / 4 , x+1 / 4 , − z 121 −x+1 / 2 , − y , − z+1 / 2
17 −x , − z , − y 122 −x+1 / 2 , y+1 / 4 , z+3 / 4
18 −x , z+1 / 4 , y+1 / 4 123 x+3 / 4 , − y , z+3 / 4
19 x+1 / 4 , − z , y+1 / 4 124 x+3 / 4 , y+1 / 4 , − z+1 / 2
20 x+1 / 4 , z+1 / 4 , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z+1 / 4 , x+3 / 4
22 −z , y+1 / 4 , x+1 / 4 127 y+3 / 4 , − z , x+3 / 4
23 z+1 / 4 , − y , x+1 / 4 128 y+3 / 4 , z+1 / 4 , − x+1 / 2
24 z+1 / 4 , y+1 / 4 , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x+1 / 4 , y+3 / 4
26 −x , y+1 / 4 , z+1 / 4 131 z+3 / 4 , − x , y+3 / 4
27 x+1 / 4 , − y , z+1 / 4 132 z+3 / 4 , x+1 / 4 , − y+1 / 2
28 x+1 / 4 , y+1 / 4 , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x+1 / 4 , − z+3 / 4
30 −y , z+1 / 4 , x+1 / 4 135 −y+3 / 4 , x , − z+3 / 4
31 y+1 / 4 , − z , x+1 / 4 136 −y+3 / 4 , − x+1 / 4 , z+1 / 2
32 y+1 / 4 , z+1 / 4 , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z+1 / 4 , − y+3 / 4
34 −z , x+1 / 4 , y+1 / 4 139 −x+3 / 4 , z , − y+3 / 4
35 z+1 / 4 , − x , y+1 / 4 140 −x+3 / 4 , − z+1 / 4 , y+1 / 2
36 z+1 / 4 , x+1 / 4 , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y+1 / 4 , − x+3 / 4
38 y , − x+1 / 4 , − z+1 / 4 143 −z+3 / 4 , y , − x+3 / 4
39 −y+1 / 4 , x , − z+1 / 4 144 −z+3 / 4 , − y+1 / 4 , x+1 / 2
40 −y+1 / 4 , − x+1 / 4 , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+3 / 4 , − z+1 / 4
42 x , − z+1 / 4 , − y+1 / 4 147 −x+3 / 4 , y+1 / 2 , − z+1 / 4
43 −x+1 / 4 , z , − y+1 / 4 148 −x+3 / 4 , − y+3 / 4 , z
44 −x+1 / 4 , − z+1 / 4 , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+3 / 4 , − x+1 / 4
46 z , − y+1 / 4 , − x+1 / 4 151 −y+3 / 4 , z+1 / 2 , − x+1 / 4
47 −z+1 / 4 , y , − x+1 / 4 152 −y+3 / 4 , − z+3 / 4 , x
48 −z+1 / 4 , − y+1 / 4 , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+3 / 4 , − y+1 / 4
50 x , − y+3 / 4 , − z+3 / 4 155 −z+3 / 4 , x+1 / 2 , − y+1 / 4
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4 156 −z+3 / 4 , − x+3 / 4 , y
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+3 / 4 , z+1 / 4
54 y , − z+3 / 4 , − x+3 / 4 159 y+3 / 4 , − x+1 / 2 , z+1 / 4
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4 160 y+3 / 4 , x+3 / 4 , − z
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+3 / 4 , y+1 / 4
58 z , − x+3 / 4 , − y+3 / 4 163 x+3 / 4 , − z+1 / 2 , y+1 / 4
59 −z+1 / 4 , x+1 / 2 , − y+3 / 4 164 x+3 / 4 , z+3 / 4 , − y
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+3 / 4 , x+1 / 4
62 −y , x+3 / 4 , z+3 / 4 167 z+3 / 4 , − y+1 / 2 , x+1 / 4
63 y+1 / 4 , − x+1 / 2 , z+3 / 4 168 z+3 / 4 , y+3 / 4 , − x
64 y+1 / 4 , x+3 / 4 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+3 / 4 , z+1 / 4
66 −x , z+3 / 4 , y+3 / 4 171 x+3 / 4 , − y+1 / 2 , z+1 / 4
67 x+1 / 4 , − z+1 / 2 , y+3 / 4 172 x+3 / 4 , y+3 / 4 , − z
68 x+1 / 4 , z+3 / 4 , − y+1 / 2 173 −y+1 / 2 , − z+1 / 2 , − x
69 −z , − y+1 / 2 , − x+1 / 2 174 −y+1 / 2 , z+3 / 4 , x+1 / 4
70 −z , y+3 / 4 , x+3 / 4 175 y+3 / 4 , − z+1 / 2 , x+1 / 4
71 z+1 / 4 , − y+1 / 2 , x+3 / 4 176 y+3 / 4 , z+3 / 4 , − x
72 z+1 / 4 , y+3 / 4 , − x+1 / 2 177 −z+1 / 2 , − x+1 / 2 , − y
73 −x , − y+1 / 2 , − z+1 / 2 178 −z+1 / 2 , x+3 / 4 , y+1 / 4
74 −x , y+3 / 4 , z+3 / 4 179 z+3 / 4 , − x+1 / 2 , y+1 / 4
75 x+1 / 4 , − y+1 / 2 , z+3 / 4 180 z+3 / 4 , x+3 / 4 , − y
76 x+1 / 4 , y+3 / 4 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+3 / 4 , − z+1 / 4
78 −y , z+3 / 4 , x+3 / 4 183 −y+3 / 4 , x+1 / 2 , − z+1 / 4
79 y+1 / 4 , − z+1 / 2 , x+3 / 4 184 −y+3 / 4 , − x+3 / 4 , z
80 y+1 / 4 , z+3 / 4 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+3 / 4 , − y+1 / 4
82 −z , x+3 / 4 , y+3 / 4 187 −x+3 / 4 , z+1 / 2 , − y+1 / 4
83 z+1 / 4 , − x+1 / 2 , y+3 / 4 188 −x+3 / 4 , − z+3 / 4 , y
84 z+1 / 4 , x+3 / 4 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+3 / 4 , − x+1 / 4
86 y , − x+3 / 4 , − z+3 / 4 191 −z+3 / 4 , y+1 / 2 , − x+1 / 4
87 −y+1 / 4 , x+1 / 2 , − z+3 / 4 192 −z+3 / 4 , − y+3 / 4 , x
88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+3 / 4 , − y+3 / 4 _atom_site_label
91 −x+1 / 4 , z+1 / 2 , − y+3 / 4 _atom_site_type_symbol
92 −x+1 / 4 , − z+3 / 4 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+3 / 4 , − x+3 / 4 _atom_site_fract_x
95 −z+1 / 4 , y+1 / 2 , − x+3 / 4 _atom_site_fract_y
96 −z+1 / 4 , − y+3 / 4 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y+1 / 4 , − z+3 / 4 C1 C 8 a 0.12500 0.12500 0.12500 1.00000
99 −x+3 / 4 , y , − z+3 / 4
100 −x+3 / 4 , − y+1 / 4 , z+1 / 2 Diamond (A4): A_cF8_227_a - POSCAR
101 y+1 / 2 , z , x+1 / 2
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
A_cF8_227_a & a −−p a r a m s= 3 . 5 5 & Fd (− 3 )m O_h^ 7 # 227 ( a ) & cF8 & A4 & C
103 −y+3 / 4 , z , − x+3 / 4
,→ & diamond & W. H. Bragg and W. L . Bragg , P r o c . R. S o c . A M a t h .
104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
,→ P h y s . E n g . S c i . 89 , 277−291 ( 1913 )
105 z+1 / 2 , x , y+1 / 2
1.0000000000000000
106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
0.00000000000000 1.77500000000000 1.77500000000000
107 −z+3 / 4 , x , − y+3 / 4
1.77500000000000 0.00000000000000 1.77500000000000
108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
1.77500000000000 1.77500000000000 0.00000000000000
109 −y+1 / 2 , − x , − z+1 / 2
C
110 −y+1 / 2 , x+1 / 4 , z+3 / 4
2
111 y+3 / 4 , − x , z+3 / 4
Direct
112 y+3 / 4 , x+1 / 4 , − z+1 / 2
0.12500000000000 0.12500000000000 0.12500000000000 C ( 8a )
113 −x+1 / 2 , − z , − y+1 / 2
0.87500000000000 0.87500000000000 0.87500000000000 C ( 8a )
114 −x+1 / 2 , z+1 / 4 , y+3 / 4
115 x+3 / 4 , − z , y+3 / 4
116 x+3 / 4 , z+1 / 4 , − y+1 / 2 Spinel (Al2 MgO4 , H11 ): A2BC4_cF56_227_d_a_e - CIF
117 −z+1 / 2 , − y , − x+1 / 2
118 −z+1 / 2 , y+1 / 4 , x+3 / 4 # CIF f i l e
119 z+3 / 4 , − y , x+3 / 4
data_findsym−output

800
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 63 y+1 / 4 , − x+1 / 2 , z+3 / 4
64 y+1 / 4 , x+3 / 4 , − z+1 / 2
_chemical_name_mineral ’ Spinel ’ 65 −x , − z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ Al2 Mg O4 ’ 66 −x , z+3 / 4 , y+3 / 4
67 x+1 / 4 , − z+1 / 2 , y+3 / 4
loop_ 68 x+1 / 4 , z+3 / 4 , − y+1 / 2
_publ_author_name 69 −z , − y+1 / 2 , − x+1 / 2
’ Roderick J . Hill ’ 70 −z , y+3 / 4 , x+3 / 4
’ James R. C r a i g ’ 71 z+1 / 4 , − y+1 / 2 , x+3 / 4
’ G. V. Gibbs ’ 72 z+1 / 4 , y+3 / 4 , − x+1 / 2
_journal_name_full 73 −x , − y+1 / 2 , − z+1 / 2
; 74 −x , y+3 / 4 , z+3 / 4
P h y s i c s and C h e m i s t r y o f M i n e r a l s 75 x+1 / 4 , − y+1 / 2 , z+3 / 4
; 76 x+1 / 4 , y+3 / 4 , − z+1 / 2
_journal_volume 4 77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ y e a r 1979 78 −y , z+3 / 4 , x+3 / 4
_ j o u r n a l _ p a g e _ f i r s t 317 79 y+1 / 4 , − z+1 / 2 , x+3 / 4
_ j o u r n a l _ p a g e _ l a s t 339 80 y+1 / 4 , z+3 / 4 , − x+1 / 2
_publ_Section_title 81 −z , − x+1 / 2 , − y+1 / 2
; 82 −z , x+3 / 4 , y+3 / 4
S y s t e m a t i c s o f t h e S p i n e l S t r u c t u r e Type 83 z+1 / 4 , − x+1 / 2 , y+3 / 4
; 84 z+1 / 4 , x+3 / 4 , − y+1 / 2
85 y , x+1 / 2 , z+1 / 2
_ a f l o w _ p r o t o ’ A2BC4_cF56_227_d_a_e ’ 86 y , − x+3 / 4 , − z+3 / 4
_ a f l o w _ p a r a m s ’ a , x3 ’ 87 −y+1 / 4 , x+1 / 2 , − z+3 / 4
_aflow_params_values ’ 8.0832 , 0.7376 ’ 88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ H1_1 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ P e a r s o n ’ cF56 ’ 90 x , − z+3 / 4 , − y+3 / 4
91 −x+1 / 4 , z+1 / 2 , − y+3 / 4
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m" 92 −x+1 / 4 , − z+3 / 4 , y+1 / 2
_symmetry_space_group_name_H−M " F d −3 m: 2 " 93 z , y+1 / 2 , x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227 94 z , − y+3 / 4 , − x+3 / 4
95 −z+1 / 4 , y+1 / 2 , − x+3 / 4
_cell_length_a 8.08320 96 −z+1 / 4 , − y+3 / 4 , x+1 / 2
_cell_length_b 8.08320 97 x+1 / 2 , y , z+1 / 2
_cell_length_c 8.08320 98 x+1 / 2 , − y+1 / 4 , − z+3 / 4
_cell_angle_alpha 90.00000 99 −x+3 / 4 , y , − z+3 / 4
_cell_angle_beta 90.00000 100 −x+3 / 4 , − y+1 / 4 , z+1 / 2
_cell_angle_gamma 90.00000 101 y+1 / 2 , z , x+1 / 2
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
loop_ 103 −y+3 / 4 , z , − x+3 / 4
_space_group_symop_id 104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
_space_group_symop_operation_xyz 105 z+1 / 2 , x , y+1 / 2
1 x,y,z 106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
2 x , − y+1 / 4 , − z+1 / 4 107 −z+3 / 4 , x , − y+3 / 4
3 −x+1 / 4 , y , − z+1 / 4 108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
4 −x+1 / 4 , − y+1 / 4 , z 109 −y+1 / 2 , − x , − z+1 / 2
5 y,z,x 110 −y+1 / 2 , x+1 / 4 , z+3 / 4
6 y , − z+1 / 4 , − x+1 / 4 111 y+3 / 4 , − x , z+3 / 4
7 −y+1 / 4 , z , − x+1 / 4 112 y+3 / 4 , x+1 / 4 , − z+1 / 2
8 −y+1 / 4 , − z+1 / 4 , x 113 −x+1 / 2 , − z , − y+1 / 2
9 z ,x,y 114 −x+1 / 2 , z+1 / 4 , y+3 / 4
10 z , − x+1 / 4 , − y+1 / 4 115 x+3 / 4 , − z , y+3 / 4
11 −z+1 / 4 , x , − y+1 / 4 116 x+3 / 4 , z+1 / 4 , − y+1 / 2
12 −z+1 / 4 , − x+1 / 4 , y 117 −z+1 / 2 , − y , − x+1 / 2
13 −y , − x , − z 118 −z+1 / 2 , y+1 / 4 , x+3 / 4
14 −y , x+1 / 4 , z+1 / 4 119 z+3 / 4 , − y , x+3 / 4
15 y+1 / 4 , − x , z+1 / 4 120 z+3 / 4 , y+1 / 4 , − x+1 / 2
16 y+1 / 4 , x+1 / 4 , − z 121 −x+1 / 2 , − y , − z+1 / 2
17 −x , − z , − y 122 −x+1 / 2 , y+1 / 4 , z+3 / 4
18 −x , z+1 / 4 , y+1 / 4 123 x+3 / 4 , − y , z+3 / 4
19 x+1 / 4 , − z , y+1 / 4 124 x+3 / 4 , y+1 / 4 , − z+1 / 2
20 x+1 / 4 , z+1 / 4 , − y 125 −y+1 / 2 , − z , − x+1 / 2
21 −z , − y , − x 126 −y+1 / 2 , z+1 / 4 , x+3 / 4
22 −z , y+1 / 4 , x+1 / 4 127 y+3 / 4 , − z , x+3 / 4
23 z+1 / 4 , − y , x+1 / 4 128 y+3 / 4 , z+1 / 4 , − x+1 / 2
24 z+1 / 4 , y+1 / 4 , − x 129 −z+1 / 2 , − x , − y+1 / 2
25 −x , − y , − z 130 −z+1 / 2 , x+1 / 4 , y+3 / 4
26 −x , y+1 / 4 , z+1 / 4 131 z+3 / 4 , − x , y+3 / 4
27 x+1 / 4 , − y , z+1 / 4 132 z+3 / 4 , x+1 / 4 , − y+1 / 2
28 x+1 / 4 , y+1 / 4 , − z 133 y+1 / 2 , x , z+1 / 2
29 −y , − z , − x 134 y+1 / 2 , − x+1 / 4 , − z+3 / 4
30 −y , z+1 / 4 , x+1 / 4 135 −y+3 / 4 , x , − z+3 / 4
31 y+1 / 4 , − z , x+1 / 4 136 −y+3 / 4 , − x+1 / 4 , z+1 / 2
32 y+1 / 4 , z+1 / 4 , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z+1 / 4 , − y+3 / 4
34 −z , x+1 / 4 , y+1 / 4 139 −x+3 / 4 , z , − y+3 / 4
35 z+1 / 4 , − x , y+1 / 4 140 −x+3 / 4 , − z+1 / 4 , y+1 / 2
36 z+1 / 4 , x+1 / 4 , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y+1 / 4 , − x+3 / 4
38 y , − x+1 / 4 , − z+1 / 4 143 −z+3 / 4 , y , − x+3 / 4
39 −y+1 / 4 , x , − z+1 / 4 144 −z+3 / 4 , − y+1 / 4 , x+1 / 2
40 −y+1 / 4 , − x+1 / 4 , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+3 / 4 , − z+1 / 4
42 x , − z+1 / 4 , − y+1 / 4 147 −x+3 / 4 , y+1 / 2 , − z+1 / 4
43 −x+1 / 4 , z , − y+1 / 4 148 −x+3 / 4 , − y+3 / 4 , z
44 −x+1 / 4 , − z+1 / 4 , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+3 / 4 , − x+1 / 4
46 z , − y+1 / 4 , − x+1 / 4 151 −y+3 / 4 , z+1 / 2 , − x+1 / 4
47 −z+1 / 4 , y , − x+1 / 4 152 −y+3 / 4 , − z+3 / 4 , x
48 −z+1 / 4 , − y+1 / 4 , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+3 / 4 , − y+1 / 4
50 x , − y+3 / 4 , − z+3 / 4 155 −z+3 / 4 , x+1 / 2 , − y+1 / 4
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4 156 −z+3 / 4 , − x+3 / 4 , y
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+3 / 4 , z+1 / 4
54 y , − z+3 / 4 , − x+3 / 4 159 y+3 / 4 , − x+1 / 2 , z+1 / 4
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4 160 y+3 / 4 , x+3 / 4 , − z
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+3 / 4 , y+1 / 4
58 z , − x+3 / 4 , − y+3 / 4 163 x+3 / 4 , − z+1 / 2 , y+1 / 4
59 −z+1 / 4 , x+1 / 2 , − y+3 / 4 164 x+3 / 4 , z+3 / 4 , − y
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+3 / 4 , x+1 / 4
62 −y , x+3 / 4 , z+3 / 4 167 z+3 / 4 , − y+1 / 2 , x+1 / 4

801
168 z+3 / 4 , y+3 / 4 , − x _cell_length_c 8.60000
169 −x+1 / 2 , − y+1 / 2 , − z _cell_angle_alpha 90.00000
170 −x+1 / 2 , y+3 / 4 , z+1 / 4 _cell_angle_beta 90.00000
171 x+3 / 4 , − y+1 / 2 , z+1 / 4 _cell_angle_gamma 90.00000
172 x+3 / 4 , y+3 / 4 , − z
173 −y+1 / 2 , − z+1 / 2 , − x loop_
174 −y+1 / 2 , z+3 / 4 , x+1 / 4 _space_group_symop_id
175 y+3 / 4 , − z+1 / 2 , x+1 / 4 _space_group_symop_operation_xyz
176 y+3 / 4 , z+3 / 4 , − x 1 x,y,z
177 −z+1 / 2 , − x+1 / 2 , − y 2 x , − y+1 / 4 , − z+1 / 4
178 −z+1 / 2 , x+3 / 4 , y+1 / 4 3 −x+1 / 4 , y , − z+1 / 4
179 z+3 / 4 , − x+1 / 2 , y+1 / 4 4 −x+1 / 4 , − y+1 / 4 , z
180 z+3 / 4 , x+3 / 4 , − y 5 y,z,x
181 y+1 / 2 , x+1 / 2 , z 6 y , − z+1 / 4 , − x+1 / 4
182 y+1 / 2 , − x+3 / 4 , − z+1 / 4 7 −y+1 / 4 , z , − x+1 / 4
183 −y+3 / 4 , x+1 / 2 , − z+1 / 4 8 −y+1 / 4 , − z+1 / 4 , x
184 −y+3 / 4 , − x+3 / 4 , z 9 z ,x,y
185 x+1 / 2 , z+1 / 2 , y 10 z , − x+1 / 4 , − y+1 / 4
186 x+1 / 2 , − z+3 / 4 , − y+1 / 4 11 −z+1 / 4 , x , − y+1 / 4
187 −x+3 / 4 , z+1 / 2 , − y+1 / 4 12 −z+1 / 4 , − x+1 / 4 , y
188 −x+3 / 4 , − z+3 / 4 , y 13 −y , − x , − z
189 z+1 / 2 , y+1 / 2 , x 14 −y , x+1 / 4 , z+1 / 4
190 z+1 / 2 , − y+3 / 4 , − x+1 / 4 15 y+1 / 4 , − x , z+1 / 4
191 −z+3 / 4 , y+1 / 2 , − x+1 / 4 16 y+1 / 4 , x+1 / 4 , − z
192 −z+3 / 4 , − y+3 / 4 , x 17 −x , − z , − y
18 −x , z+1 / 4 , y+1 / 4
loop_ 19 x+1 / 4 , − z , y+1 / 4
_atom_site_label 20 x+1 / 4 , z+1 / 4 , − y
_atom_site_type_symbol 21 −z , − y , − x
_atom_site_symmetry_multiplicity 22 −z , y+1 / 4 , x+1 / 4
_atom_site_Wyckoff_label 23 z+1 / 4 , − y , x+1 / 4
_atom_site_fract_x 24 z+1 / 4 , y+1 / 4 , − x
_atom_site_fract_y 25 −x , − y , − z
_atom_site_fract_z 26 −x , y+1 / 4 , z+1 / 4
_atom_site_occupancy 27 x+1 / 4 , − y , z+1 / 4
Mg1 Mg 8 a 0.12500 0.12500 0.12500 1.00000 28 x+1 / 4 , y+1 / 4 , − z
Al1 Al 16 d 0 . 5 0 0 0 0 0 . 5 0 0 0 0 0 . 5 0 0 0 0 1 . 0 0 0 0 0 29 −y , − z , − x
O1 O 32 e 0 . 7 3 7 6 0 0 . 7 3 7 6 0 0 . 7 3 7 6 0 1 . 0 0 0 0 0 30 −y , z+1 / 4 , x+1 / 4
31 y+1 / 4 , − z , x+1 / 4
Spinel (Al2 MgO4 , H11 ): A2BC4_cF56_227_d_a_e - POSCAR 32 y+1 / 4 , z+1 / 4 , − x
33 −z , − x , − y
34 −z , x+1 / 4 , y+1 / 4
A2BC4_cF56_227_d_a_e & a , x3 −−p a r a m s=8 . 0 8 3 2 , 0 . 7 3 7 6 & Fd (− 3 )m O_h^ 7 #
35 z+1 / 4 , − x , y+1 / 4
,→ 227 ( a d e ) & cF56 & H1_1 & Al2MgO4 & S p i n e l & R. J . H i l l , J . R.
36 z+1 / 4 , x+1 / 4 , − y
,→ C r a i g and G. V. Gibbs , P h y s . Chem. M i n e r a l s 4 , 317−339 ( 1979 )
37 y , x , z
1.0000000000000000
38 y , − x+1 / 4 , − z+1 / 4
0.00000000000000 4.04160000000000 4.04160000000000
39 −y+1 / 4 , x , − z+1 / 4
4.04160000000000 0.00000000000000 4.04160000000000
40 −y+1 / 4 , − x+1 / 4 , z
4.04160000000000 4.04160000000000 0.00000000000000
41 x , z , y
Al Mg O
42 x , − z+1 / 4 , − y+1 / 4
4 2 8
43 −x+1 / 4 , z , − y+1 / 4
Direct
44 −x+1 / 4 , − z+1 / 4 , y
0.00000000000000 0.50000000000000 0.50000000000000 Al ( 16d )
45 z , y , x
0.50000000000000 0.00000000000000 0.50000000000000 Al ( 16d )
46 z , − y+1 / 4 , − x+1 / 4
0.50000000000000 0.50000000000000 0.00000000000000 Al ( 16d )
47 −z+1 / 4 , y , − x+1 / 4
0.50000000000000 0.50000000000000 0.50000000000000 Al ( 16d )
48 −z+1 / 4 , − y+1 / 4 , x
0.12500000000000 0.12500000000000 0.12500000000000 Mg ( 8a )
49 x , y+1 / 2 , z+1 / 2
0.87500000000000 0.87500000000000 0.87500000000000 Mg ( 8a )
50 x , − y+3 / 4 , − z+3 / 4
0.26240000000000 0.26240000000000 0.26240000000000 O ( 32e )
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4
0.26240000000000 0.26240000000000 0.71280000000000 O ( 32e )
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2
−0 . 2 6 2 4 0 0 0 0 0 0 0 0 0 0 0.28720000000000 0.73760000000000 O ( 32e )
53 y , z+1 / 2 , x+1 / 2
0.26240000000000 0.71280000000000 0.26240000000000 O ( 32e )
54 y , − z+3 / 4 , − x+3 / 4
0.28720000000000 0 . 7 3 7 6 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 2 4 0 0 0 0 0 0 0 0 0 0 O ( 32e )
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4
0.71280000000000 0.26240000000000 0.26240000000000 O ( 32e )
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2
0 . 7 3 7 6 0 0 0 0 0 0 0 0 0 0 −0 . 2 6 2 4 0 0 0 0 0 0 0 0 0 0 0.28720000000000 O ( 32e )
57 z , x+1 / 2 , y+1 / 2
0.73760000000000 0.73760000000000 0.73760000000000 O ( 32e )
58 z , − x+3 / 4 , − y+3 / 4
59 −z+1 / 4 , x+1 / 2 , − y+3 / 4
CTi2 : AB2_cF48_227_c_e - CIF 60 −z+1 / 4 , − x+3 / 4 , y+1 / 2
61 −y , − x+1 / 2 , − z+1 / 2
# CIF f i l e 62 −y , x+3 / 4 , z+3 / 4
63 y+1 / 4 , − x+1 / 2 , z+3 / 4
data_findsym−output 64 y+1 / 4 , x+3 / 4 , − z+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 65 −x , − z+1 / 2 , − y+1 / 2
66 −x , z+3 / 4 , y+3 / 4
_chemical_name_mineral ’ ’ 67 x+1 / 4 , − z+1 / 2 , y+3 / 4
_ c h e m i c a l _ f o r m u l a _ s u m ’C Ti2 ’ 68 x+1 / 4 , z+3 / 4 , − y+1 / 2
69 −z , − y+1 / 2 , − x+1 / 2
loop_ 70 −z , y+3 / 4 , x+3 / 4
_publ_author_name 71 z+1 / 4 , − y+1 / 2 , x+3 / 4
’ H. G o r e t z k i ’ 72 z+1 / 4 , y+3 / 4 , − x+1 / 2
_journal_name_full 73 −x , − y+1 / 2 , − z+1 / 2
; 74 −x , y+3 / 4 , z+3 / 4
Physica Status Solidi B 75 x+1 / 4 , − y+1 / 2 , z+3 / 4
; 76 x+1 / 4 , y+3 / 4 , − z+1 / 2
_ j o u r n a l _ v o l u m e 20 77 −y , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ y e a r 1967 78 −y , z+3 / 4 , x+3 / 4
_ j o u r n a l _ p a g e _ f i r s t K141 79 y+1 / 4 , − z+1 / 2 , x+3 / 4
_ j o u r n a l _ p a g e _ l a s t K143 80 y+1 / 4 , z+3 / 4 , − x+1 / 2
_publ_Section_title 81 −z , − x+1 / 2 , − y+1 / 2
; 82 −z , x+3 / 4 , y+3 / 4
N e u t r o n D i f f r a c t i o n S t u d i e s on T i t a n i u m − C a r b o n and Z i r c o n i u m − C a r b o n 83 z+1 / 4 , − x+1 / 2 , y+3 / 4
,→ A l l o y s 84 z+1 / 4 , x+3 / 4 , − y+1 / 2
; 85 y , x+1 / 2 , z+1 / 2
86 y , − x+3 / 4 , − z+3 / 4
_ a f l o w _ p r o t o ’ AB2_cF48_227_c_e ’ 87 −y+1 / 4 , x+1 / 2 , − z+3 / 4
_ a f l o w _ p a r a m s ’ a , x2 ’ 88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
_aflow_params_values ’ 8.6 , 0.245 ’ 89 x , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 90 x , − z+3 / 4 , − y+3 / 4
_ a f l o w _ P e a r s o n ’ cF48 ’ 91 −x+1 / 4 , z+1 / 2 , − y+3 / 4
92 −x+1 / 4 , − z+3 / 4 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m" 93 z , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " F d −3 m: 2 " 94 z , − y+3 / 4 , − x+3 / 4
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227 95 −z+1 / 4 , y+1 / 2 , − x+3 / 4
96 −z+1 / 4 , − y+3 / 4 , x+1 / 2
_cell_length_a 8.60000 97 x+1 / 2 , y , z+1 / 2
_cell_length_b 8.60000

802
98 x+1 / 2 , − y+1 / 4 , − z+3 / 4 C1 C 16 c 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1 . 0 0 0 0 0
99 −x+3 / 4 , y , − z+3 / 4 Ti1 Ti 32 e 0 . 2 4 5 0 0 0 . 2 4 5 0 0 0 . 2 4 5 0 0 1 . 0 0 0 0 0
100 −x+3 / 4 , − y+1 / 4 , z+1 / 2
101 y+1 / 2 , z , x+1 / 2 CTi2 : AB2_cF48_227_c_e - POSCAR
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
103 −y+3 / 4 , z , − x+3 / 4
AB2_cF48_227_c_e & a , x2 −−p a r a m s=8 . 6 , 0 . 2 4 5 & Fd (− 3 )m O_h^ 7 # 227 ( c e )
104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
,→ & cF48 & & CTi2 & & H. G o r e t z k i , P h y s . S t a t u s S o l i d i B 20 ,
105 z+1 / 2 , x , y+1 / 2
,→ K141−K143 ( 1967 )
106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
1.0000000000000000
107 −z+3 / 4 , x , − y+3 / 4
0.00000000000000 4.30000000000000 4.30000000000000
108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
4.30000000000000 0.00000000000000 4.30000000000000
109 −y+1 / 2 , − x , − z+1 / 2
4.30000000000000 4.30000000000000 0.00000000000000
110 −y+1 / 2 , x+1 / 4 , z+3 / 4
C Ti
111 y+3 / 4 , − x , z+3 / 4
4 8
112 y+3 / 4 , x+1 / 4 , − z+1 / 2
Direct
113 −x+1 / 2 , − z , − y+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 C ( 16c )
114 −x+1 / 2 , z+1 / 4 , y+3 / 4
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 C ( 16c )
115 x+3 / 4 , − z , y+3 / 4
−0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.00000000000000 C ( 16c )
116 x+3 / 4 , z+1 / 4 , − y+1 / 2
0.50000000000000 0.00000000000000 0.00000000000000 C ( 16c )
117 −z+1 / 2 , − y , − x+1 / 2
0 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 Ti ( 32e )
118 −z+1 / 2 , y+1 / 4 , x+3 / 4
−0 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 0.24500000000000 0.24500000000000 Ti ( 32e )
119 z+3 / 4 , − y , x+3 / 4
0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 0.24500000000000 Ti ( 32e )
120 z+3 / 4 , y+1 / 4 , − x+1 / 2
−0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 0 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 Ti ( 32e )
121 −x+1 / 2 , − y , − z+1 / 2
0.24500000000000 0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 3 5 0 0 0 0 0 0 0 0 0 0 0 Ti ( 32e )
122 −x+1 / 2 , y+1 / 4 , z+3 / 4
−0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 0.23500000000000 Ti ( 32e )
123 x+3 / 4 , − y , z+3 / 4
0.24500000000000 0.24500000000000 0.24500000000000 Ti ( 32e )
124 x+3 / 4 , y+1 / 4 , − z+1 / 2
−0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 4 5 0 0 0 0 0 0 0 0 0 0 0 Ti ( 32e )
125 −y+1 / 2 , − z , − x+1 / 2
126 −y+1 / 2 , z+1 / 4 , x+3 / 4
127 y+3 / 4 , − z , x+3 / 4 Fe3 W3 C: AB3C3_cF112_227_c_de_f - CIF
128 y+3 / 4 , z+1 / 4 , − x+1 / 2
129 −z+1 / 2 , − x , − y+1 / 2 # CIF f i l e
130 −z+1 / 2 , x+1 / 4 , y+3 / 4
131 z+3 / 4 , − x , y+3 / 4 data_findsym−output
132 z+3 / 4 , x+1 / 4 , − y+1 / 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
133 y+1 / 2 , x , z+1 / 2
134 y+1 / 2 , − x+1 / 4 , − z+3 / 4 _chemical_name_mineral ’ ’
135 −y+3 / 4 , x , − z+3 / 4 _ c h e m i c a l _ f o r m u l a _ s u m ’ Fe3 W3 C’
136 −y+3 / 4 , − x+1 / 4 , z+1 / 2
137 x+1 / 2 , z , y+1 / 2 loop_
138 x+1 / 2 , − z+1 / 4 , − y+3 / 4 _publ_author_name
139 −x+3 / 4 , z , − y+3 / 4 ’ Qi−Bin Yang ’
140 −x+3 / 4 , − z+1 / 4 , y+1 / 2 ’ Sten Andersson ’
141 z+1 / 2 , y , x+1 / 2 _journal_name_full
142 z+1 / 2 , − y+1 / 4 , − x+3 / 4 ;
143 −z+3 / 4 , y , − x+3 / 4 Acta C r y s t a l l o g r a p h i c a B
144 −z+3 / 4 , − y+1 / 4 , x+1 / 2 ;
145 x+1 / 2 , y+1 / 2 , z _ j o u r n a l _ v o l u m e 43
146 x+1 / 2 , − y+3 / 4 , − z+1 / 4 _ j o u r n a l _ y e a r 1987
147 −x+3 / 4 , y+1 / 2 , − z+1 / 4 _journal_page_first 1
148 −x+3 / 4 , − y+3 / 4 , z _ j o u r n a l _ p a g e _ l a s t 14
149 y+1 / 2 , z+1 / 2 , x _publ_Section_title
150 y+1 / 2 , − z+3 / 4 , − x+1 / 4 ;
151 −y+3 / 4 , z+1 / 2 , − x+1 / 4 Application of coincidence s i t e l a t t i c e s f or c r y s t a l s t r u c t u r e
152 −y+3 / 4 , − z+3 / 4 , x ,→ d e s c r i p t i o n . P a r t I : $ \ Sigma = 3$
153 z+1 / 2 , x+1 / 2 , y ;
154 z+1 / 2 , − x+3 / 4 , − y+1 / 4
155 −z+3 / 4 , x+1 / 2 , − y+1 / 4 _ a f l o w _ p r o t o ’ AB3C3_cF112_227_c_de_f ’
156 −z+3 / 4 , − x+3 / 4 , y _ a f l o w _ p a r a m s ’ a , x3 , x4 ’
157 −y+1 / 2 , − x+1 / 2 , − z _aflow_params_values ’ 11.087 , 0.7047 , 0.323 ’
158 −y+1 / 2 , x+3 / 4 , z+1 / 4 _ a f l o w _ S t r u k t u r b e r i c h t ’ E9_3 ’
159 y+3 / 4 , − x+1 / 2 , z+1 / 4 _ a f l o w _ P e a r s o n ’ cF112 ’
160 y+3 / 4 , x+3 / 4 , − z
161 −x+1 / 2 , − z+1 / 2 , − y _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "−F 4vw 2vw 3 Fd (− 3 )m"
162 −x+1 / 2 , z+3 / 4 , y+1 / 4 _symmetry_space_group_name_H−M " F d −3 m: 2 "
163 x+3 / 4 , − z+1 / 2 , y+1 / 4 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 227
164 x+3 / 4 , z+3 / 4 , − y
165 −z+1 / 2 , − y+1 / 2 , − x _cell_length_a 11.08700
166 −z+1 / 2 , y+3 / 4 , x+1 / 4 _cell_length_b 11.08700
167 z+3 / 4 , − y+1 / 2 , x+1 / 4 _cell_length_c 11.08700
168 z+3 / 4 , y+3 / 4 , − x _cell_angle_alpha 90.00000
169 −x+1 / 2 , − y+1 / 2 , − z _cell_angle_beta 90.00000
170 −x+1 / 2 , y+3 / 4 , z+1 / 4 _cell_angle_gamma 90.00000
171 x+3 / 4 , − y+1 / 2 , z+1 / 4
172 x+3 / 4 , y+3 / 4 , − z loop_
173 −y+1 / 2 , − z+1 / 2 , − x _space_group_symop_id
174 −y+1 / 2 , z+3 / 4 , x+1 / 4 _space_group_symop_operation_xyz
175 y+3 / 4 , − z+1 / 2 , x+1 / 4 1 x,y,z
176 y+3 / 4 , z+3 / 4 , − x 2 x , − y+1 / 4 , − z+1 / 4
177 −z+1 / 2 , − x+1 / 2 , − y 3 −x+1 / 4 , y , − z+1 / 4
178 −z+1 / 2 , x+3 / 4 , y+1 / 4 4 −x+1 / 4 , − y+1 / 4 , z
179 z+3 / 4 , − x+1 / 2 , y+1 / 4 5 y,z,x
180 z+3 / 4 , x+3 / 4 , − y 6 y , − z+1 / 4 , − x+1 / 4
181 y+1 / 2 , x+1 / 2 , z 7 −y+1 / 4 , z , − x+1 / 4
182 y+1 / 2 , − x+3 / 4 , − z+1 / 4 8 −y+1 / 4 , − z+1 / 4 , x
183 −y+3 / 4 , x+1 / 2 , − z+1 / 4 9 z ,x,y
184 −y+3 / 4 , − x+3 / 4 , z 10 z , − x+1 / 4 , − y+1 / 4
185 x+1 / 2 , z+1 / 2 , y 11 −z+1 / 4 , x , − y+1 / 4
186 x+1 / 2 , − z+3 / 4 , − y+1 / 4 12 −z+1 / 4 , − x+1 / 4 , y
187 −x+3 / 4 , z+1 / 2 , − y+1 / 4 13 −y , − x , − z
188 −x+3 / 4 , − z+3 / 4 , y 14 −y , x+1 / 4 , z+1 / 4
189 z+1 / 2 , y+1 / 2 , x 15 y+1 / 4 , − x , z+1 / 4
190 z+1 / 2 , − y+3 / 4 , − x+1 / 4 16 y+1 / 4 , x+1 / 4 , − z
191 −z+3 / 4 , y+1 / 2 , − x+1 / 4 17 −x , − z , − y
192 −z+3 / 4 , − y+3 / 4 , x 18 −x , z+1 / 4 , y+1 / 4
19 x+1 / 4 , − z , y+1 / 4
loop_ 20 x+1 / 4 , z+1 / 4 , − y
_atom_site_label 21 −z , − y , − x
_atom_site_type_symbol 22 −z , y+1 / 4 , x+1 / 4
_atom_site_symmetry_multiplicity 23 z+1 / 4 , − y , x+1 / 4
_atom_site_Wyckoff_label 24 z+1 / 4 , y+1 / 4 , − x
_atom_site_fract_x 25 −x , − y , − z
_atom_site_fract_y 26 −x , y+1 / 4 , z+1 / 4
_atom_site_fract_z 27 x+1 / 4 , − y , z+1 / 4
_atom_site_occupancy 28 x+1 / 4 , y+1 / 4 , − z
29 −y , − z , − x

803
30 −y , z+1 / 4 , x+1 / 4 135 −y+3 / 4 , x , − z+3 / 4
31 y+1 / 4 , − z , x+1 / 4 136 −y+3 / 4 , − x+1 / 4 , z+1 / 2
32 y+1 / 4 , z+1 / 4 , − x 137 x+1 / 2 , z , y+1 / 2
33 −z , − x , − y 138 x+1 / 2 , − z+1 / 4 , − y+3 / 4
34 −z , x+1 / 4 , y+1 / 4 139 −x+3 / 4 , z , − y+3 / 4
35 z+1 / 4 , − x , y+1 / 4 140 −x+3 / 4 , − z+1 / 4 , y+1 / 2
36 z+1 / 4 , x+1 / 4 , − y 141 z+1 / 2 , y , x+1 / 2
37 y , x , z 142 z+1 / 2 , − y+1 / 4 , − x+3 / 4
38 y , − x+1 / 4 , − z+1 / 4 143 −z+3 / 4 , y , − x+3 / 4
39 −y+1 / 4 , x , − z+1 / 4 144 −z+3 / 4 , − y+1 / 4 , x+1 / 2
40 −y+1 / 4 , − x+1 / 4 , z 145 x+1 / 2 , y+1 / 2 , z
41 x , z , y 146 x+1 / 2 , − y+3 / 4 , − z+1 / 4
42 x , − z+1 / 4 , − y+1 / 4 147 −x+3 / 4 , y+1 / 2 , − z+1 / 4
43 −x+1 / 4 , z , − y+1 / 4 148 −x+3 / 4 , − y+3 / 4 , z
44 −x+1 / 4 , − z+1 / 4 , y 149 y+1 / 2 , z+1 / 2 , x
45 z , y , x 150 y+1 / 2 , − z+3 / 4 , − x+1 / 4
46 z , − y+1 / 4 , − x+1 / 4 151 −y+3 / 4 , z+1 / 2 , − x+1 / 4
47 −z+1 / 4 , y , − x+1 / 4 152 −y+3 / 4 , − z+3 / 4 , x
48 −z+1 / 4 , − y+1 / 4 , x 153 z+1 / 2 , x+1 / 2 , y
49 x , y+1 / 2 , z+1 / 2 154 z+1 / 2 , − x+3 / 4 , − y+1 / 4
50 x , − y+3 / 4 , − z+3 / 4 155 −z+3 / 4 , x+1 / 2 , − y+1 / 4
51 −x+1 / 4 , y+1 / 2 , − z+3 / 4 156 −z+3 / 4 , − x+3 / 4 , y
52 −x+1 / 4 , − y+3 / 4 , z+1 / 2 157 −y+1 / 2 , − x+1 / 2 , − z
53 y , z+1 / 2 , x+1 / 2 158 −y+1 / 2 , x+3 / 4 , z+1 / 4
54 y , − z+3 / 4 , − x+3 / 4 159 y+3 / 4 , − x+1 / 2 , z+1 / 4
55 −y+1 / 4 , z+1 / 2 , − x+3 / 4 160 y+3 / 4 , x+3 / 4 , − z
56 −y+1 / 4 , − z+3 / 4 , x+1 / 2 161 −x+1 / 2 , − z+1 / 2 , − y
57 z , x+1 / 2 , y+1 / 2 162 −x+1 / 2 , z+3 / 4 , y+1 / 4
58 z , − x+3 / 4 , − y+3 / 4 163 x+3 / 4 , − z+1 / 2 , y+1 / 4
59 −z+1 / 4 , x+1 / 2 , − y+3 / 4 164 x+3 / 4 , z+3 / 4 , − y
60 −z+1 / 4 , − x+3 / 4 , y+1 / 2 165 −z+1 / 2 , − y+1 / 2 , − x
61 −y , − x+1 / 2 , − z+1 / 2 166 −z+1 / 2 , y+3 / 4 , x+1 / 4
62 −y , x+3 / 4 , z+3 / 4 167 z+3 / 4 , − y+1 / 2 , x+1 / 4
63 y+1 / 4 , − x+1 / 2 , z+3 / 4 168 z+3 / 4 , y+3 / 4 , − x
64 y+1 / 4 , x+3 / 4 , − z+1 / 2 169 −x+1 / 2 , − y+1 / 2 , − z
65 −x , − z+1 / 2 , − y+1 / 2 170 −x+1 / 2 , y+3 / 4 , z+1 / 4
66 −x , z+3 / 4 , y+3 / 4 171 x+3 / 4 , − y+1 / 2 , z+1 / 4
67 x+1 / 4 , − z+1 / 2 , y+3 / 4 172 x+3 / 4 , y+3 / 4 , − z
68 x+1 / 4 , z+3 / 4 , − y+1 / 2 173 −y+1 / 2 , − z+1 / 2 , − x
69 −z , − y+1 / 2 , − x+1 / 2 174 −y+1 / 2 , z+3 / 4 , x+1 / 4
70 −z , y+3 / 4 , x+3 / 4 175 y+3 / 4 , − z+1 / 2 , x+1 / 4
71 z+1 / 4 , − y+1 / 2 , x+3 / 4 176 y+3 / 4 , z+3 / 4 , − x
72 z+1 / 4 , y+3 / 4 , − x+1 / 2 177 −z+1 / 2 , − x+1 / 2 , − y
73 −x , − y+1 / 2 , − z+1 / 2 178 −z+1 / 2 , x+3 / 4 , y+1 / 4
74 −x , y+3 / 4 , z+3 / 4 179 z+3 / 4 , − x+1 / 2 , y+1 / 4
75 x+1 / 4 , − y+1 / 2 , z+3 / 4 180 z+3 / 4 , x+3 / 4 , − y
76 x+1 / 4 , y+3 / 4 , − z+1 / 2 181 y+1 / 2 , x+1 / 2 , z
77 −y , − z+1 / 2 , − x+1 / 2 182 y+1 / 2 , − x+3 / 4 , − z+1 / 4
78 −y , z+3 / 4 , x+3 / 4 183 −y+3 / 4 , x+1 / 2 , − z+1 / 4
79 y+1 / 4 , − z+1 / 2 , x+3 / 4 184 −y+3 / 4 , − x+3 / 4 , z
80 y+1 / 4 , z+3 / 4 , − x+1 / 2 185 x+1 / 2 , z+1 / 2 , y
81 −z , − x+1 / 2 , − y+1 / 2 186 x+1 / 2 , − z+3 / 4 , − y+1 / 4
82 −z , x+3 / 4 , y+3 / 4 187 −x+3 / 4 , z+1 / 2 , − y+1 / 4
83 z+1 / 4 , − x+1 / 2 , y+3 / 4 188 −x+3 / 4 , − z+3 / 4 , y
84 z+1 / 4 , x+3 / 4 , − y+1 / 2 189 z+1 / 2 , y+1 / 2 , x
85 y , x+1 / 2 , z+1 / 2 190 z+1 / 2 , − y+3 / 4 , − x+1 / 4
86 y , − x+3 / 4 , − z+3 / 4 191 −z+3 / 4 , y+1 / 2 , − x+1 / 4
87 −y+1 / 4 , x+1 / 2 , − z+3 / 4 192 −z+3 / 4 , − y+3 / 4 , x
88 −y+1 / 4 , − x+3 / 4 , z+1 / 2
89 x , z+1 / 2 , y+1 / 2 loop_
90 x , − z+3 / 4 , − y+3 / 4 _atom_site_label
91 −x+1 / 4 , z+1 / 2 , − y+3 / 4 _atom_site_type_symbol
92 −x+1 / 4 , − z+3 / 4 , y+1 / 2 _atom_site_symmetry_multiplicity
93 z , y+1 / 2 , x+1 / 2 _atom_site_Wyckoff_label
94 z , − y+3 / 4 , − x+3 / 4 _atom_site_fract_x
95 −z+1 / 4 , y+1 / 2 , − x+3 / 4 _atom_site_fract_y
96 −z+1 / 4 , − y+3 / 4 , x+1 / 2 _atom_site_fract_z
97 x+1 / 2 , y , z+1 / 2 _atom_site_occupancy
98 x+1 / 2 , − y+1 / 4 , − z+3 / 4 C1 C 16 c 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1.00000
99 −x+3 / 4 , y , − z+3 / 4 Fe1 Fe 16 d 0 . 5 0 0 0 0 0 . 5 0 0 0 0 0 . 5 0 0 0 0 1.00000
100 −x+3 / 4 , − y+1 / 4 , z+1 / 2 Fe2 Fe 32 e 0 . 7 0 4 7 0 0 . 7 0 4 7 0 0 . 7 0 4 7 0 1.00000
101 y+1 / 2 , z , x+1 / 2 W1 W 48 f 0 . 3 2 3 0 0 0 . 1 2 5 0 0 0 . 1 2 5 0 0 1.00000
102 y+1 / 2 , − z+1 / 4 , − x+3 / 4
103 −y+3 / 4 , z , − x+3 / 4 Fe3 W3 C: AB3C3_cF112_227_c_de_f - POSCAR
104 −y+3 / 4 , − z+1 / 4 , x+1 / 2
105 z+1 / 2 , x , y+1 / 2
AB3C3_cF112_227_c_de_f & a , x3 , x4 −−p a r a m s=1 1 . 0 8 7 , 0 . 7 0 4 7 , 0 . 3 2 3 & Fd (− 3 )m
106 z+1 / 2 , − x+1 / 4 , − y+3 / 4
,→ O_h^ 7 # 227 ( c d e f ) & cF112 & E9_3 & Fe3W3C & & Q.−B. Yang and
107 −z+3 / 4 , x , − y+3 / 4
,→ S . A n d e r s s o n , A c t a C r y s t . B 43 , 1−14 ( 1987 )
108 −z+3 / 4 , − x+1 / 4 , y+1 / 2
1.0000000000000000
109 −y+1 / 2 , − x , − z+1 / 2
0.00000000000000 5.54350000000000 5.54350000000000
110 −y+1 / 2 , x+1 / 4 , z+3 / 4
5.54350000000000 0.00000000000000 5.54350000000000
111 y+3 / 4 , − x , z+3 / 4
5.54350000000000 5.54350000000000 0.00000000000000
112 y+3 / 4 , x+1 / 4 , − z+1 / 2
C Fe W
113 −x+1 / 2 , − z , − y+1 / 2
4 12 12
114 −x+1 / 2 , z+1 / 4 , y+3 / 4
Direct
115 x+3 / 4 , − z , y+3 / 4
0.00000000000000 0.00000000000000 0.00000000000000 C ( 16c )
116 x+3 / 4 , z+1 / 4 , − y+1 / 2
−0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.50000000000000 C ( 16c )
117 −z+1 / 2 , − y , − x+1 / 2
0.00000000000000 0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 C ( 16c )
118 −z+1 / 2 , y+1 / 4 , x+3 / 4
0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 C ( 16c )
119 z+3 / 4 , − y , x+3 / 4
0.00000000000000 0.50000000000000 0.50000000000000 Fe ( 16d )
120 z+3 / 4 , y+1 / 4 , − x+1 / 2
0.50000000000000 0.00000000000000 0.50000000000000 Fe ( 16d )
121 −x+1 / 2 , − y , − z+1 / 2
0.50000000000000 0.50000000000000 0.00000000000000 Fe ( 16d )
122 −x+1 / 2 , y+1 / 4 , z+3 / 4
0.50000000000000 0.50000000000000 0.50000000000000 Fe ( 16d )
123 x+3 / 4 , − y , z+3 / 4
0.29530000000000 0.29530000000000 0.29530000000000 Fe ( 32e )
124 x+3 / 4 , y+1 / 4 , − z+1 / 2
0.29530000000000 0 . 2 9 5 3 0 0 0 0 0 0 0 0 0 0 −0 . 3 8 5 9 0 0 0 0 0 0 0 0 0 0 Fe ( 32e )
125 −y+1 / 2 , − z , − x+1 / 2
0 . 2 9 5 3 0 0 0 0 0 0 0 0 0 0 −0 . 3 8 5 9 0 0 0 0 0 0 0 0 0 0 0.29530000000000 Fe ( 32e )
126 −y+1 / 2 , z+1 / 4 , x+3 / 4
−0 . 2 9 5 3 0 0 0 0 0 0 0 0 0 0 0.70470000000000 0.38590000000000 Fe ( 32e )
127 y+3 / 4 , − z , x+3 / 4
−0 . 3 8 5 9 0 0 0 0 0 0 0 0 0 0 0.29530000000000 0.29530000000000 Fe ( 32e )
128 y+3 / 4 , z+1 / 4 , − x+1 / 2
0 . 3 8 5 9 0 0 0 0 0 0 0 0 0 0 −0 . 2 9 5 3 0 0 0 0 0 0 0 0 0 0 0.70470000000000 Fe ( 32e )
129 −z+1 / 2 , − x , − y+1 / 2
0.70470000000000 0 . 3 8 5 9 0 0 0 0 0 0 0 0 0 0 −0 . 2 9 5 3 0 0 0 0 0 0 0 0 0 0 Fe ( 32e )
130 −z+1 / 2 , x+1 / 4 , y+3 / 4
0.70470000000000 0.70470000000000 0.70470000000000 Fe ( 32e )
131 z+3 / 4 , − x , y+3 / 4
−0 . 0 7 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 3 0 0 0 0 0 0 0 0 0 0 0 0.32300000000000 W ( 48f )
132 z+3 / 4 , x+1 / 4 , − y+1 / 2
0.07300000000000 0.07300000000000 0.67700000000000 W ( 48f )
133 y+1 / 2 , x , z+1 / 2
−0 . 0 7 3 0 0 0 0 0 0 0 0 0 0 0 0 . 3 2 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 3 0 0 0 0 0 0 0 0 0 0 0 W ( 48f )
134 y+1 / 2 , − x+1 / 4 , − z+3 / 4
0.07300000000000 0.67700000000000 0.07300000000000 W ( 48f )

804
 0.07300000000000 0.67700000000000 0.67700000000000 W ( 48f ) 51 −x+1 / 2 , y+1 / 2 , − z+1 / 2
0.32300000000000 −0 . 0 7 3 0 0 0 0 0 0 0 0 0 0 0 −0 . 0 7 3 0 0 0 0 0 0 0 0 0 0 0 W ( 48f ) 52 −x+1 / 2 , − y+1 / 2 , z+1 / 2
0.32300000000000 0.32300000000000 0.92700000000000 W ( 48f ) 53 y+1 / 2 , z+1 / 2 , x+1 / 2
0.32300000000000 0.92700000000000 0.32300000000000 W ( 48f ) 54 y+1 / 2 , − z+1 / 2 , − x+1 / 2
0.67700000000000 0.07300000000000 0.07300000000000 W ( 48f ) 55 −y+1 / 2 , z+1 / 2 , − x+1 / 2
0.67700000000000 0.07300000000000 0.67700000000000 W ( 48f ) 56 −y+1 / 2 , − z+1 / 2 , x+1 / 2
0.67700000000000 0.67700000000000 0.07300000000000 W ( 48f ) 57 z+1 / 2 , x+1 / 2 , y+1 / 2
0.92700000000000 0.32300000000000 0.32300000000000 W ( 48f ) 58 z+1 / 2 , − x+1 / 2 , − y+1 / 2
59 −z+1 / 2 , x+1 / 2 , − y+1 / 2
Body-Centered Cubic (W, A2): A_cI2_229_a - CIF 60 −z+1 / 2 , − x+1 / 2 , y+1 / 2
61 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
62 −y+1 / 2 , x+1 / 2 , z+1 / 2
# CIF f i l e
63 y+1 / 2 , − x+1 / 2 , z+1 / 2
64 y+1 / 2 , x+1 / 2 , − z+1 / 2
data_findsym−output
65 −x+1 / 2 , − z+1 / 2 , − y+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
66 −x+1 / 2 , z+1 / 2 , y+1 / 2
67 x+1 / 2 , − z+1 / 2 , y+1 / 2
_chemical_name_mineral ’ Tungsten ’
68 x+1 / 2 , z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’W’
69 −z+1 / 2 , − y+1 / 2 , − x+1 / 2
70 −z+1 / 2 , y+1 / 2 , x+1 / 2
loop_
71 z+1 / 2 , − y+1 / 2 , x+1 / 2
_publ_author_name
72 z+1 / 2 , y+1 / 2 , − x+1 / 2
’ W h e l l e r P . Davey ’
73 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_journal_name_full
74 −x+1 / 2 , y+1 / 2 , z+1 / 2
;
75 x+1 / 2 , − y+1 / 2 , z+1 / 2
P h y s i c a l Review
76 x+1 / 2 , y+1 / 2 , − z+1 / 2
;
77 −y+1 / 2 , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ v o l u m e 26
78 −y+1 / 2 , z+1 / 2 , x+1 / 2
_ j o u r n a l _ y e a r 1925
79 y+1 / 2 , − z+1 / 2 , x+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 736
80 y+1 / 2 , z+1 / 2 , − x+1 / 2
_ j o u r n a l _ p a g e _ l a s t 738
81 −z+1 / 2 , − x+1 / 2 , − y+1 / 2
_publ_Section_title
82 −z+1 / 2 , x+1 / 2 , y+1 / 2
;
83 z+1 / 2 , − x+1 / 2 , y+1 / 2
The L a t t i c e P a r a m e t e r and D e n s i t y o f P u r e T u n g s t e n
84 z+1 / 2 , x+1 / 2 , − y+1 / 2
;
85 y+1 / 2 , x+1 / 2 , z+1 / 2
86 y+1 / 2 , − x+1 / 2 , − z+1 / 2
_ a f l o w _ p r o t o ’ A_cI2_229_a ’
87 −y+1 / 2 , x+1 / 2 , − z+1 / 2
_aflow_params ’a ’
88 −y+1 / 2 , − x+1 / 2 , z+1 / 2
_aflow_params_values ’ 3.155 ’
89 x+1 / 2 , z+1 / 2 , y+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’A2 ’
90 x+1 / 2 , − z+1 / 2 , − y+1 / 2
_aflow_Pearson ’ cI2 ’
91 −x+1 / 2 , z+1 / 2 , − y+1 / 2
92 −x+1 / 2 , − z+1 / 2 , y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 3 "
93 z+1 / 2 , y+1 / 2 , x+1 / 2
_symmetry_space_group_name_H−M " I m −3 m"
94 z+1 / 2 , − y+1 / 2 , − x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 229
95 −z+1 / 2 , y+1 / 2 , − x+1 / 2
96 −z+1 / 2 , − y+1 / 2 , x+1 / 2
_cell_length_a 3.15500
_cell_length_b 3.15500
loop_
_cell_length_c 3.15500
_atom_site_label
_cell_angle_alpha 90.00000
_atom_site_type_symbol
_cell_angle_beta 90.00000
_atom_site_symmetry_multiplicity
_cell_angle_gamma 90.00000
_atom_site_Wyckoff_label
_atom_site_fract_x
loop_
_atom_site_fract_y
_space_group_symop_id
_atom_site_fract_z
_space_group_symop_operation_xyz
_atom_site_occupancy
1 x,y,z
W1 W 2 a 0.00000 0.00000 0.00000 1.00000
2 x ,− y ,− z
3 −x , y , − z
4 −x , − y , z Body-Centered Cubic (W, A2): A_cI2_229_a - POSCAR
5 y,z,x
6 y ,− z ,− x A_cI2_229_a & a −−p a r a m s= 3 . 1 5 5 & Im (− 3 )m O_h^ 9 # 229 ( a ) & c I 2 & A2 & W
7 −y , z , − x ,→ & & W. P . Davey , P h y s . R e v . 26 , 736−738 ( 1925 )
8 −y , − z , x 1.0000000000000000
9 z ,x,y −1 . 5 7 7 5 0 0 0 0 0 0 0 0 0 0 1.57750000000000 1.57750000000000
10 z , − x , − y 1 . 5 7 7 5 0 0 0 0 0 0 0 0 0 0 −1 . 5 7 7 5 0 0 0 0 0 0 0 0 0 0 1.57750000000000
11 −z , x , − y 1.57750000000000 1 . 5 7 7 5 0 0 0 0 0 0 0 0 0 0 −1 . 5 7 7 5 0 0 0 0 0 0 0 0 0 0
12 −z , − x , y W
13 −y , − x , − z 1
14 −y , x , z Direct
15 y , − x , z 0.00000000000000 0.00000000000000 0.00000000000000 W ( 2a )
16 y , x , − z
17 −x , − z , − y High-Pressure H3 S: A3B_cI8_229_b_a - CIF
18 −x , z , y
19 x , − z , y # CIF f i l e
20 x , z , − y
21 −z , − y , − x data_findsym−output
22 −z , y , x _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
23 z , − y , x
24 z , y , − x _chemical_name_mineral ’ High−temperature superconductor ’
25 −x , − y , − z _ c h e m i c a l _ f o r m u l a _ s u m ’H3 S ’
26 −x , y , z
27 x , − y , z loop_
28 x , y , − z _publ_author_name
29 −y , − z , − x ’ Defang Duan ’
30 −y , z , x ’ Yunxian Liu ’
31 y , − z , x ’ Fubo Tian ’
32 y , z , − x ’Da Li ’
33 −z , − x , − y ’ X i a o l i Huang ’
34 −z , x , y ’ Z h o n g l o n g Zhao ’
35 z , − x , y ’ Hongyu Yu ’
36 z , x , − y ’ B i n g b i n g Liu ’
37 y , x , z ’ Wenjing Tian ’
38 y , − x , − z ’ T i a n Cui ’
39 −y , x , − z _journal_name_full
40 −y , − x , z ;
41 x , z , y S c i e n t i f i c Reports
42 x , − z , − y ;
43 −x , z , − y _journal_volume 4
44 −x , − z , y _ j o u r n a l _ y e a r 2014
45 z , y , x _ j o u r n a l _ p a g e _ f i r s t 6968
46 z , − y , − x _ j o u r n a l _ p a g e _ l a s t 6968
47 −z , y , − x _publ_Section_title
48 −z , − y , x ;
49 x+1 / 2 , y+1 / 2 , z+1 / 2 P r e s s u r e − i n d u c e d m e t a l l i z a t i o n o f d e n s e ( H$_2$S ) $_2$H$_2$ w i t h
50 x+1 / 2 , − y+1 / 2 , − z+1 / 2 ,→ high−T$_c$ s u p e r c o n d u c t i v i t y

805
; 84 z+1 / 2 , x+1 / 2 , − y+1 / 2
85 y+1 / 2 , x+1 / 2 , z+1 / 2
_ a f l o w _ p r o t o ’ A3B_cI8_229_b_a ’ 86 y+1 / 2 , − x+1 / 2 , − z+1 / 2
_aflow_params ’a ’ 87 −y+1 / 2 , x+1 / 2 , − z+1 / 2
_aflow_params_values ’ 2.984 ’ 88 −y+1 / 2 , − x+1 / 2 , z+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 89 x+1 / 2 , z+1 / 2 , y+1 / 2
_aflow_Pearson ’ cI8 ’ 90 x+1 / 2 , − z+1 / 2 , − y+1 / 2
91 −x+1 / 2 , z+1 / 2 , − y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 3 " 92 −x+1 / 2 , − z+1 / 2 , y+1 / 2
_symmetry_space_group_name_H−M " I m −3 m" 93 z+1 / 2 , y+1 / 2 , x+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 229 94 z+1 / 2 , − y+1 / 2 , − x+1 / 2
95 −z+1 / 2 , y+1 / 2 , − x+1 / 2
_cell_length_a 2.98400 96 −z+1 / 2 , − y+1 / 2 , x+1 / 2
_cell_length_b 2.98400
_cell_length_c 2.98400 loop_
_cell_angle_alpha 90.00000 _atom_site_label
_cell_angle_beta 90.00000 _atom_site_type_symbol
_cell_angle_gamma 90.00000 _atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
loop_ _atom_site_fract_x
_space_group_symop_id _atom_site_fract_y
_space_group_symop_operation_xyz _atom_site_fract_z
1 x,y,z _atom_site_occupancy
2 x ,− y ,− z S1 S 2 a 0.00000 0.00000 0.00000 1.00000
3 −x , y , − z H1 H 6 b 0.00000 0.50000 0.50000 1.00000
4 −x , − y , z
5 y,z,x High-Pressure H3 S: A3B_cI8_229_b_a - POSCAR
6 y ,− z ,− x
7 −y , z , − x
A3B_cI8_229_b_a & a −−p a r a m s= 2 . 9 8 4 & Im (− 3 )m O_h^ 9 # 229 ( ab ) & c I 8 & &
8 −y , − z , x
,→ H3S & P r e d i c t e d h i g h p r e s s u r e p h a s e ~ 200 GPa & D. Duan e t a l .
9 z ,x,y
,→ , S c i . R e p . 4 , 6968 ( 2014 )
10 z , − x , − y
1.0000000000000000
11 −z , x , − y
−1 . 4 9 2 0 0 0 0 0 0 0 0 0 0 0 1.49200000000000 1.49200000000000
12 −z , − x , y
1 . 4 9 2 0 0 0 0 0 0 0 0 0 0 0 −1 . 4 9 2 0 0 0 0 0 0 0 0 0 0 0 1.49200000000000
13 −y , − x , − z
1.49200000000000 1 . 4 9 2 0 0 0 0 0 0 0 0 0 0 0 −1 . 4 9 2 0 0 0 0 0 0 0 0 0 0 0
14 −y , x , z
H S
15 y , − x , z
3 1
16 y , x , − z
Direct
17 −x , − z , − y
0.00000000000000 0.50000000000000 0.50000000000000 H ( 6b )
18 −x , z , y
0.50000000000000 0.00000000000000 0.50000000000000 H ( 6b )
19 x , − z , y
0.50000000000000 0.50000000000000 0.00000000000000 H ( 6b )
20 x , z , − y
0.00000000000000 0.00000000000000 0.00000000000000 S ( 2a )
21 −z , − y , − x
22 −z , y , x
23 z , − y , x Pt3 O4 : A4B3_cI14_229_c_b - CIF
24 z , y , − x
25 −x , − y , − z # CIF f i l e
26 −x , y , z
27 x , − y , z data_findsym−output
28 x , y , − z _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
29 −y , − z , − x
30 −y , z , x _chemical_name_mineral ’ ’
31 y , − z , x _ c h e m i c a l _ f o r m u l a _ s u m ’ P t 3 O4 ’
32 y , z , − x
33 −z , − x , − y loop_
34 −z , x , y _publ_author_name
35 z , − x , y ’ Ernesto E. Galloni ’
36 z , x , − y ’ Angel E . R o f f o J r . ’
37 y , x , z _journal_name_full
38 y , − x , − z ;
39 −y , x , − z The J o u r n a l o f C h e m i c a l P h y s i c s
40 −y , − x , z ;
41 x , z , y _journal_volume 9
42 x , − z , − y _ j o u r n a l _ y e a r 1941
43 −x , z , − y _ j o u r n a l _ p a g e _ f i r s t 875
44 −x , − z , y _ j o u r n a l _ p a g e _ l a s t 877
45 z , y , x _publ_Section_title
46 z , − y , − x ;
47 −z , y , − x The C r y s t a l l i n e S t r u c t u r e o f Pt$_3$O$_4$
48 −z , − y , x ;
49 x+1 / 2 , y+1 / 2 , z+1 / 2
50 x+1 / 2 , − y+1 / 2 , − z+1 / 2 _ a f l o w _ p r o t o ’ A4B3_cI14_229_c_b ’
51 −x+1 / 2 , y+1 / 2 , − z+1 / 2 _aflow_params ’a ’
52 −x+1 / 2 , − y+1 / 2 , z+1 / 2 _aflow_params_values ’ 6.226 ’
53 y+1 / 2 , z+1 / 2 , x+1 / 2 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
54 y+1 / 2 , − z+1 / 2 , − x+1 / 2 _aflow_Pearson ’ cI14 ’
55 −y+1 / 2 , z+1 / 2 , − x+1 / 2
56 −y+1 / 2 , − z+1 / 2 , x+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 3 "
57 z+1 / 2 , x+1 / 2 , y+1 / 2 _symmetry_space_group_name_H−M " I m −3 m"
58 z+1 / 2 , − x+1 / 2 , − y+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 229
59 −z+1 / 2 , x+1 / 2 , − y+1 / 2
60 −z+1 / 2 , − x+1 / 2 , y+1 / 2 _cell_length_a 6.22600
61 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 _cell_length_b 6.22600
62 −y+1 / 2 , x+1 / 2 , z+1 / 2 _cell_length_c 6.22600
63 y+1 / 2 , − x+1 / 2 , z+1 / 2 _cell_angle_alpha 90.00000
64 y+1 / 2 , x+1 / 2 , − z+1 / 2 _cell_angle_beta 90.00000
65 −x+1 / 2 , − z+1 / 2 , − y+1 / 2 _cell_angle_gamma 90.00000
66 −x+1 / 2 , z+1 / 2 , y+1 / 2
67 x+1 / 2 , − z+1 / 2 , y+1 / 2 loop_
68 x+1 / 2 , z+1 / 2 , − y+1 / 2 _space_group_symop_id
69 −z+1 / 2 , − y+1 / 2 , − x+1 / 2 _space_group_symop_operation_xyz
70 −z+1 / 2 , y+1 / 2 , x+1 / 2 1 x,y,z
71 z+1 / 2 , − y+1 / 2 , x+1 / 2 2 x ,− y ,− z
72 z+1 / 2 , y+1 / 2 , − x+1 / 2 3 −x , y , − z
73 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 4 −x , − y , z
74 −x+1 / 2 , y+1 / 2 , z+1 / 2 5 y,z,x
75 x+1 / 2 , − y+1 / 2 , z+1 / 2 6 y ,− z ,− x
76 x+1 / 2 , y+1 / 2 , − z+1 / 2 7 −y , z , − x
77 −y+1 / 2 , − z+1 / 2 , − x+1 / 2 8 −y , − z , x
78 −y+1 / 2 , z+1 / 2 , x+1 / 2 9 z ,x,y
79 y+1 / 2 , − z+1 / 2 , x+1 / 2 10 z , − x , − y
80 y+1 / 2 , z+1 / 2 , − x+1 / 2 11 −z , x , − y
81 −z+1 / 2 , − x+1 / 2 , − y+1 / 2 12 −z , − x , y
82 −z+1 / 2 , x+1 / 2 , y+1 / 2 13 −y , − x , − z
83 z+1 / 2 , − x+1 / 2 , y+1 / 2 14 −y , x , z
15 y , − x , z

806
16 y , x ,− z Direct
17 −x , − z , − y 0.00000000000000 0.00000000000000 0.50000000000000 O ( 8c )
18 −x , z , y 0.00000000000000 0.50000000000000 0.00000000000000 O ( 8c )
19 x ,− z , y 0.50000000000000 0.00000000000000 0.00000000000000 O ( 8c )
20 x , z ,− y 0.50000000000000 0.50000000000000 0.50000000000000 O ( 8c )
21 −z , − y , − x 0.00000000000000 0.50000000000000 0.50000000000000 Pt ( 6b )
22 −z , y , x 0.50000000000000 0.00000000000000 0.50000000000000 Pt ( 6b )
23 z ,− y , x 0.50000000000000 0.50000000000000 0.00000000000000 Pt ( 6b )
24 z , y ,− x
25 −x , − y , − z Sb2 Tl7 (L22 ): A2B7_cI54_229_e_afh - CIF
26 −x , y , z
27 x ,− y , z
# CIF f i l e
28 x , y ,− z
29 −y , − z , − x
data_findsym−output
30 −y , z , x
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
31 y ,− z , x
32 y , z ,− x
_chemical_name_mineral ’ ’
33 −z , − x , − y
_ c h e m i c a l _ f o r m u l a _ s u m ’ Sb2 Tl7 ’
34 −z , x , y
35 z ,− x , y
loop_
36 z , x ,− y
_publ_author_name
37 y,x,z
’ Rolf Stokhuyzen ’
38 y ,− x ,− z
’ Chung Chieh ’
39 −y , x , − z
’ W i l l i a m B. P e a r s o n ’
40 −y , − x , z
_journal_name_full
41 x,z,y
;
42 x ,− z ,− y
Canadian J o u r n a l of Chemistry
43 −x , z , − y
;
44 −x , − z , y
_ j o u r n a l _ v o l u m e 55
45 z ,y,x
_ j o u r n a l _ y e a r 1977
46 z ,− y ,− x
_ j o u r n a l _ p a g e _ f i r s t 1120
47 −z , y , − x
_ j o u r n a l _ p a g e _ l a s t 1122
48 −z , − y , x
_publ_Section_title
49 x+1 / 2 , y+1 / 2 , z+1 / 2
;
50 x+1 / 2 , − y+1 / 2 , − z+1 / 2
C r y s t a l S t r u c t u r e o f Sb$_2$Tl$_7$
51 −x+1 / 2 , y+1 / 2 , − z+1 / 2
;
52 −x+1 / 2 , − y+1 / 2 , z+1 / 2
53 y+1 / 2 , z+1 / 2 , x+1 / 2
_ a f l o w _ p r o t o ’ A2B7_cI54_229_e_afh ’
54 y+1 / 2 , − z+1 / 2 , − x+1 / 2
_ a f l o w _ p a r a m s ’ a , x2 , x3 , y4 ’
55 −y+1 / 2 , z+1 / 2 , − x+1 / 2
_aflow_params_values ’ 11.618 , 0.6862 , 0.1704 , 0.6503 ’
56 −y+1 / 2 , − z+1 / 2 , x+1 / 2
_ a f l o w _ S t r u k t u r b e r i c h t ’ L2_2 ’
57 z+1 / 2 , x+1 / 2 , y+1 / 2
_aflow_Pearson ’ cI54 ’
58 z+1 / 2 , − x+1 / 2 , − y+1 / 2
59 −z+1 / 2 , x+1 / 2 , − y+1 / 2
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 3 "
60 −z+1 / 2 , − x+1 / 2 , y+1 / 2
_symmetry_space_group_name_H−M " I m −3 m"
61 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 229
62 −y+1 / 2 , x+1 / 2 , z+1 / 2
63 y+1 / 2 , − x+1 / 2 , z+1 / 2
_cell_length_a 11.61800
64 y+1 / 2 , x+1 / 2 , − z+1 / 2
_cell_length_b 11.61800
65 −x+1 / 2 , − z+1 / 2 , − y+1 / 2
_cell_length_c 11.61800
66 −x+1 / 2 , z+1 / 2 , y+1 / 2
_cell_angle_alpha 90.00000
67 x+1 / 2 , − z+1 / 2 , y+1 / 2
_cell_angle_beta 90.00000
68 x+1 / 2 , z+1 / 2 , − y+1 / 2
_cell_angle_gamma 90.00000
69 −z+1 / 2 , − y+1 / 2 , − x+1 / 2
70 −z+1 / 2 , y+1 / 2 , x+1 / 2
loop_
71 z+1 / 2 , − y+1 / 2 , x+1 / 2
_space_group_symop_id
72 z+1 / 2 , y+1 / 2 , − x+1 / 2
_space_group_symop_operation_xyz
73 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
1 x,y,z
74 −x+1 / 2 , y+1 / 2 , z+1 / 2
2 x ,− y ,− z
75 x+1 / 2 , − y+1 / 2 , z+1 / 2
3 −x , y , − z
76 x+1 / 2 , y+1 / 2 , − z+1 / 2
4 −x , − y , z
77 −y+1 / 2 , − z+1 / 2 , − x+1 / 2
5 y,z,x
78 −y+1 / 2 , z+1 / 2 , x+1 / 2
6 y ,− z ,− x
79 y+1 / 2 , − z+1 / 2 , x+1 / 2
7 −y , z , − x
80 y+1 / 2 , z+1 / 2 , − x+1 / 2
8 −y , − z , x
81 −z+1 / 2 , − x+1 / 2 , − y+1 / 2
9 z ,x,y
82 −z+1 / 2 , x+1 / 2 , y+1 / 2
10 z , − x , − y
83 z+1 / 2 , − x+1 / 2 , y+1 / 2
11 −z , x , − y
84 z+1 / 2 , x+1 / 2 , − y+1 / 2
12 −z , − x , y
85 y+1 / 2 , x+1 / 2 , z+1 / 2
13 −y , − x , − z
86 y+1 / 2 , − x+1 / 2 , − z+1 / 2
14 −y , x , z
87 −y+1 / 2 , x+1 / 2 , − z+1 / 2
15 y , − x , z
88 −y+1 / 2 , − x+1 / 2 , z+1 / 2
16 y , x , − z
89 x+1 / 2 , z+1 / 2 , y+1 / 2
17 −x , − z , − y
90 x+1 / 2 , − z+1 / 2 , − y+1 / 2
18 −x , z , y
91 −x+1 / 2 , z+1 / 2 , − y+1 / 2
19 x , − z , y
92 −x+1 / 2 , − z+1 / 2 , y+1 / 2
20 x , z , − y
93 z+1 / 2 , y+1 / 2 , x+1 / 2
21 −z , − y , − x
94 z+1 / 2 , − y+1 / 2 , − x+1 / 2
22 −z , y , x
95 −z+1 / 2 , y+1 / 2 , − x+1 / 2
23 z , − y , x
96 −z+1 / 2 , − y+1 / 2 , x+1 / 2
24 z , y , − x
25 −x , − y , − z
loop_
26 −x , y , z
_atom_site_label
27 x , − y , z
_atom_site_type_symbol
28 x , y , − z
_atom_site_symmetry_multiplicity
29 −y , − z , − x
_atom_site_Wyckoff_label
30 −y , z , x
_atom_site_fract_x
31 y , − z , x
_atom_site_fract_y
32 y , z , − x
_atom_site_fract_z
33 −z , − x , − y
_atom_site_occupancy
34 −z , x , y
Pt1 Pt 6 b 0.00000 0.50000 0.50000 1.00000
35 z , − x , y
O1 O 8 c 0.25000 0.25000 0.25000 1.00000
36 z , x , − y
37 y , x , z
Pt3 O4 : A4B3_cI14_229_c_b - POSCAR 38 y , − x , − z
39 −y , x , − z
A4B3_cI14_229_c_b & a −−p a r a m s= 6 . 2 2 6 & Im (− 3 )m O_h^ 9 # 229 ( bc ) & c I 1 4 40 −y , − x , z
,→ & & Pt3O4 & & E . E . G a l l o n i and A. E . R o f f o J r . , J . Chem. P h y s . 41 x , z , y
,→ 9 , 857−859 ( 1941 ) 42 x , − z , − y
1.0000000000000000 43 −x , z , − y
−3 . 1 1 3 0 0 0 0 0 0 0 0 0 0 0 3.11300000000000 3.11300000000000 44 −x , − z , y
3 . 1 1 3 0 0 0 0 0 0 0 0 0 0 0 −3 . 1 1 3 0 0 0 0 0 0 0 0 0 0 0 3.11300000000000 45 z , y , x
3.11300000000000 3 . 1 1 3 0 0 0 0 0 0 0 0 0 0 0 −3 . 1 1 3 0 0 0 0 0 0 0 0 0 0 0 46 z , − y , − x
O Pt 47 −z , y , − x
4 3 48 −z , − y , x

807
49 x+1 / 2 , y+1 / 2 , z+1 / 2
50 x+1 / 2 , − y+1 / 2 , − z+1 / 2 # CIF f i l e
51 −x+1 / 2 , y+1 / 2 , − z+1 / 2
52 −x+1 / 2 , − y+1 / 2 , z+1 / 2 data_findsym−output
53 y+1 / 2 , z+1 / 2 , x+1 / 2 _ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM
54 y+1 / 2 , − z+1 / 2 , − x+1 / 2
55 −y+1 / 2 , z+1 / 2 , − x+1 / 2 _chemical_name_mineral ’ ’
56 −y+1 / 2 , − z+1 / 2 , x+1 / 2 _ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Fe12 Ni3 ’
57 z+1 / 2 , x+1 / 2 , y+1 / 2
58 z+1 / 2 , − x+1 / 2 , − y+1 / 2 loop_
59 −z+1 / 2 , x+1 / 2 , − y+1 / 2 _publ_author_name
60 −z+1 / 2 , − x+1 / 2 , y+1 / 2 ’ M i c h a e l J . Mehl ’
61 −y+1 / 2 , − x+1 / 2 , − z+1 / 2 _journal_name_full
62 −y+1 / 2 , x+1 / 2 , z+1 / 2 ;
63 y+1 / 2 , − x+1 / 2 , z+1 / 2 None
64 y+1 / 2 , x+1 / 2 , − z+1 / 2 ;
65 −x+1 / 2 , − z+1 / 2 , − y+1 / 2 _journal_volume 0
66 −x+1 / 2 , z+1 / 2 , y+1 / 2 _ j o u r n a l _ y e a r 2008
67 x+1 / 2 , − z+1 / 2 , y+1 / 2 _journal_page_first 0
68 x+1 / 2 , z+1 / 2 , − y+1 / 2 _journal_page_last 0
69 −z+1 / 2 , − y+1 / 2 , − x+1 / 2 _publ_Section_title
70 −z+1 / 2 , y+1 / 2 , x+1 / 2 ;
71 z+1 / 2 , − y+1 / 2 , x+1 / 2 Hypothetical cI32 Austenite S t r u c t u r e
72 z+1 / 2 , y+1 / 2 , − x+1 / 2 ;
73 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
74 −x+1 / 2 , y+1 / 2 , z+1 / 2 _ a f l o w _ p r o t o ’ AB12C3_cI32_229_a_h_b ’
75 x+1 / 2 , − y+1 / 2 , z+1 / 2 _ a f l o w _ p a r a m s ’ a , y3 ’
76 x+1 / 2 , y+1 / 2 , − z+1 / 2 _aflow_params_values ’ 7.04 , 0.7625 ’
77 −y+1 / 2 , − z+1 / 2 , − x+1 / 2 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
78 −y+1 / 2 , z+1 / 2 , x+1 / 2 _aflow_Pearson ’ cI32 ’
79 y+1 / 2 , − z+1 / 2 , x+1 / 2
80 y+1 / 2 , z+1 / 2 , − x+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 3 "
81 −z+1 / 2 , − x+1 / 2 , − y+1 / 2 _symmetry_space_group_name_H−M " I m −3 m"
82 −z+1 / 2 , x+1 / 2 , y+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 229
83 z+1 / 2 , − x+1 / 2 , y+1 / 2
84 z+1 / 2 , x+1 / 2 , − y+1 / 2 _cell_length_a 7.04000
85 y+1 / 2 , x+1 / 2 , z+1 / 2 _cell_length_b 7.04000
86 y+1 / 2 , − x+1 / 2 , − z+1 / 2 _cell_length_c 7.04000
87 −y+1 / 2 , x+1 / 2 , − z+1 / 2 _cell_angle_alpha 90.00000
88 −y+1 / 2 , − x+1 / 2 , z+1 / 2 _cell_angle_beta 90.00000
89 x+1 / 2 , z+1 / 2 , y+1 / 2 _cell_angle_gamma 90.00000
90 x+1 / 2 , − z+1 / 2 , − y+1 / 2
91 −x+1 / 2 , z+1 / 2 , − y+1 / 2 loop_
92 −x+1 / 2 , − z+1 / 2 , y+1 / 2 _space_group_symop_id
93 z+1 / 2 , y+1 / 2 , x+1 / 2 _space_group_symop_operation_xyz
94 z+1 / 2 , − y+1 / 2 , − x+1 / 2 1 x,y,z
95 −z+1 / 2 , y+1 / 2 , − x+1 / 2 2 x ,− y ,− z
96 −z+1 / 2 , − y+1 / 2 , x+1 / 2 3 −x , y , − z
4 −x , − y , z
loop_ 5 y,z,x
_atom_site_label 6 y ,− z ,− x
_atom_site_type_symbol 7 −y , z , − x
_atom_site_symmetry_multiplicity 8 −y , − z , x
_atom_site_Wyckoff_label 9 z ,x,y
_atom_site_fract_x 10 z , − x , − y
_atom_site_fract_y 11 −z , x , − y
_atom_site_fract_z 12 −z , − x , y
_atom_site_occupancy 13 −y , − x , − z
Tl1 Tl 2 a 0.00000 0.00000 0.00000 1.00000 14 −y , x , z
Sb1 Sb 12 e 0 . 6 8 6 2 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1.00000 15 y , − x , z
T l 2 T l 16 f 0 . 1 7 0 4 0 0 . 1 7 0 4 0 0 . 1 7 0 4 0 1.00000 16 y , x , − z
T l 3 T l 24 h 0 . 0 0 0 0 0 0 . 6 5 0 3 0 0 . 6 5 0 3 0 1.00000 17 −x , − z , − y
18 −x , z , y
19 x , − z , y
Sb2 Tl7 (L22 ): A2B7_cI54_229_e_afh - POSCAR 20 x , z , − y
21 −z , − y , − x
A 2 B 7 _ c I 5 4 _ 22 9 _e _ af h & a , x2 , x3 , y4 −−p a r a m s=1 1 . 6 1 8 , 0 . 6 8 6 2 , 0 . 1 7 0 4 , 0 . 6 5 0 3 & 22 −z , y , x
,→ Im (− 3 )m O_h^ 9 # 229 ( a e f h ) & c I 5 4 & L2_2 & Sb2Tl7 & & R. 23 z , − y , x
,→ S t o k h u y z e n , C. C h e i h and W. B. P e a r s o n , C a n . J . Chem. 55 , 24 z , y , − x
,→ 1120−1122 ( 1977 ) 25 −x , − y , − z
1.0000000000000000 26 −x , y , z
−5 . 8 0 9 0 0 0 0 0 0 0 0 0 0 0 5.80900000000000 5.80900000000000 27 x , − y , z
5 . 8 0 9 0 0 0 0 0 0 0 0 0 0 0 −5 . 8 0 9 0 0 0 0 0 0 0 0 0 0 0 5.80900000000000 28 x , y , − z
5.80900000000000 5 . 8 0 9 0 0 0 0 0 0 0 0 0 0 0 −5 . 8 0 9 0 0 0 0 0 0 0 0 0 0 0 29 −y , − z , − x
Sb Tl 30 −y , z , x
6 21 31 y , − z , x
Direct 32 y , z , − x
0.00000000000000 0.31380000000000 0.31380000000000 Sb ( 12e ) 33 −z , − x , − y
−0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.68620000000000 0.68620000000000 Sb ( 12e ) 34 −z , x , y
0.31380000000000 0.00000000000000 0.31380000000000 Sb ( 12e ) 35 z , − x , y
0.31380000000000 0.31380000000000 0.00000000000000 Sb ( 12e ) 36 z , x , − y
0 . 6 8 6 2 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.68620000000000 Sb ( 12e ) 37 y , x , z
0.68620000000000 0 . 6 8 6 2 0 0 0 0 0 0 0 0 0 0 −0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Sb ( 12e ) 38 y , − x , − z
0.00000000000000 0.00000000000000 0.34080000000000 Tl ( 16f ) 39 −y , x , − z
0.00000000000000 0.00000000000000 0.65920000000000 Tl ( 16f ) 40 −y , − x , z
0.00000000000000 0.34080000000000 0.00000000000000 Tl ( 16f ) 41 x , z , y
0.00000000000000 0.65920000000000 0.00000000000000 Tl ( 16f ) 42 x , − z , − y
0.34080000000000 0.00000000000000 0.00000000000000 Tl ( 16f ) 43 −x , z , − y
0.34080000000000 0.34080000000000 0.34080000000000 Tl ( 16f ) 44 −x , − z , y
0.65920000000000 0.00000000000000 0.00000000000000 Tl ( 16f ) 45 z , y , x
0.65920000000000 0.65920000000000 0.65920000000000 Tl ( 16f ) 46 z , − y , − x
0.00000000000000 0.34970000000000 0.65030000000000 Tl ( 24h ) 47 −z , y , − x
0.00000000000000 0.65030000000000 0.34970000000000 Tl ( 24h ) 48 −z , − y , x
0.30060000000000 0.65030000000000 0.65030000000000 Tl ( 24h ) 49 x+1 / 2 , y+1 / 2 , z+1 / 2
0.34970000000000 0.00000000000000 0.65030000000000 Tl ( 24h ) 50 x+1 / 2 , − y+1 / 2 , − z+1 / 2
0.34970000000000 0.34970000000000 0.69940000000000 Tl ( 24h ) 51 −x+1 / 2 , y+1 / 2 , − z+1 / 2
0.34970000000000 0.65030000000000 0.00000000000000 Tl ( 24h ) 52 −x+1 / 2 , − y+1 / 2 , z+1 / 2
0.34970000000000 0.69940000000000 0.34970000000000 Tl ( 24h ) 53 y+1 / 2 , z+1 / 2 , x+1 / 2
0.65030000000000 0.00000000000000 0.34970000000000 Tl ( 24h ) 54 y+1 / 2 , − z+1 / 2 , − x+1 / 2
0.65030000000000 0.30060000000000 0.65030000000000 Tl ( 24h ) 55 −y+1 / 2 , z+1 / 2 , − x+1 / 2
0.65030000000000 0.34970000000000 0.00000000000000 Tl ( 24h ) 56 −y+1 / 2 , − z+1 / 2 , x+1 / 2
0.65030000000000 0.65030000000000 0.30060000000000 Tl ( 24h ) 57 z+1 / 2 , x+1 / 2 , y+1 / 2
0.69940000000000 0.34970000000000 0.34970000000000 Tl ( 24h ) 58 z+1 / 2 , − x+1 / 2 , − y+1 / 2
0.00000000000000 0.00000000000000 0.00000000000000 Tl ( 2a ) 59 −z+1 / 2 , x+1 / 2 , − y+1 / 2
60 −z+1 / 2 , − x+1 / 2 , y+1 / 2
Model of Austenite (cI32): AB12C3_cI32_229_a_h_b - CIF 61 −y+1 / 2 , − x+1 / 2 , − z+1 / 2

808
62 −y+1 / 2 , x+1 / 2 , z+1 / 2 _aflow_params_values ’ 5.74 ’
63 y+1 / 2 , − x+1 / 2 , z+1 / 2 _ a f l o w _ S t r u k t u r b e r i c h t ’ None ’
64 y+1 / 2 , x+1 / 2 , − z+1 / 2 _aflow_Pearson ’ cI16 ’
65 −x+1 / 2 , − z+1 / 2 , − y+1 / 2
66 −x+1 / 2 , z+1 / 2 , y+1 / 2 _ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4 2 3 "
67 x+1 / 2 , − z+1 / 2 , y+1 / 2 _symmetry_space_group_name_H−M " I m −3 m"
68 x+1 / 2 , z+1 / 2 , − y+1 / 2 _ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 229
69 −z+1 / 2 , − y+1 / 2 , − x+1 / 2
70 −z+1 / 2 , y+1 / 2 , x+1 / 2 _cell_length_a 5.74000
71 z+1 / 2 , − y+1 / 2 , x+1 / 2 _cell_length_b 5.74000
72 z+1 / 2 , y+1 / 2 , − x+1 / 2 _cell_length_c 5.74000
73 −x+1 / 2 , − y+1 / 2 , − z+1 / 2 _cell_angle_alpha 90.00000
74 −x+1 / 2 , y+1 / 2 , z+1 / 2 _cell_angle_beta 90.00000
75 x+1 / 2 , − y+1 / 2 , z+1 / 2 _cell_angle_gamma 90.00000
76 x+1 / 2 , y+1 / 2 , − z+1 / 2
77 −y+1 / 2 , − z+1 / 2 , − x+1 / 2 loop_
78 −y+1 / 2 , z+1 / 2 , x+1 / 2 _space_group_symop_id
79 y+1 / 2 , − z+1 / 2 , x+1 / 2 _space_group_symop_operation_xyz
80 y+1 / 2 , z+1 / 2 , − x+1 / 2 1 x,y,z
81 −z+1 / 2 , − x+1 / 2 , − y+1 / 2 2 x ,− y ,− z
82 −z+1 / 2 , x+1 / 2 , y+1 / 2 3 −x , y , − z
83 z+1 / 2 , − x+1 / 2 , y+1 / 2 4 −x , − y , z
84 z+1 / 2 , x+1 / 2 , − y+1 / 2 5 y,z,x
85 y+1 / 2 , x+1 / 2 , z+1 / 2 6 y ,− z ,− x
86 y+1 / 2 , − x+1 / 2 , − z+1 / 2 7 −y , z , − x
87 −y+1 / 2 , x+1 / 2 , − z+1 / 2 8 −y , − z , x
88 −y+1 / 2 , − x+1 / 2 , z+1 / 2 9 z ,x,y
89 x+1 / 2 , z+1 / 2 , y+1 / 2 10 z , − x , − y
90 x+1 / 2 , − z+1 / 2 , − y+1 / 2 11 −z , x , − y
91 −x+1 / 2 , z+1 / 2 , − y+1 / 2 12 −z , − x , y
92 −x+1 / 2 , − z+1 / 2 , y+1 / 2 13 −y , − x , − z
93 z+1 / 2 , y+1 / 2 , x+1 / 2 14 −y , x , z
94 z+1 / 2 , − y+1 / 2 , − x+1 / 2 15 y , − x , z
95 −z+1 / 2 , y+1 / 2 , − x+1 / 2 16 y , x , − z
96 −z+1 / 2 , − y+1 / 2 , x+1 / 2 17 −x , − z , − y
18 −x , z , y
loop_ 19 x , − z , y
_atom_site_label 20 x , z , − y
_atom_site_type_symbol 21 −z , − y , − x
_atom_site_symmetry_multiplicity 22 −z , y , x
_atom_site_Wyckoff_label 23 z , − y , x
_atom_site_fract_x 24 z , y , − x
_atom_site_fract_y 25 −x , − y , − z
_atom_site_fract_z 26 −x , y , z
_atom_site_occupancy 27 x , − y , z
Cr1 Cr 2 a 0.00000 0.00000 0.00000 1.00000 28 x , y , − z
Ni1 Ni 6 b 0.00000 0.50000 0.50000 1.00000 29 −y , − z , − x
Fe1 Fe 24 h 0 . 0 0 0 0 0 0 . 7 6 2 5 0 0 . 7 6 2 5 0 1 . 0 0 0 0 0 30 −y , z , x
31 y , − z , x
Model of Austenite (cI32): AB12C3_cI32_229_a_h_b - POSCAR 32 y , z , − x
33 −z , − x , − y
34 −z , x , y
AB12C3_cI32_229_a_h_b & a , y3 −−p a r a m s=7 . 0 4 , 0 . 7 6 2 5 & Im (− 3 )m O_h^ 9 # 229
35 z , − x , y
,→ ( abh ) & c I 3 2 & & CrFe12Ni3 & H y p o t h e t i c a l a u s t e n i t e &
36 z , x , − y
1.0000000000000000
37 y , x , z
−3 . 5 2 0 0 0 0 0 0 0 0 0 0 0 0 3.52000000000000 3.52000000000000
38 y , − x , − z
3 . 5 2 0 0 0 0 0 0 0 0 0 0 0 0 −3 . 5 2 0 0 0 0 0 0 0 0 0 0 0 0 3.52000000000000
39 −y , x , − z
3.52000000000000 3 . 5 2 0 0 0 0 0 0 0 0 0 0 0 0 −3 . 5 2 0 0 0 0 0 0 0 0 0 0 0 0
40 −y , − x , z
Cr Fe Ni
41 x , z , y
1 12 3
42 x , − z , − y
Direct
43 −x , z , − y
0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 2a )
44 −x , − z , y
0.00000000000000 0.23750000000000 0.76250000000000 Fe ( 24h )
45 z , y , x
0.00000000000000 0.76250000000000 0.23750000000000 Fe ( 24h )
46 z , − y , − x
0.23750000000000 0.00000000000000 0.76250000000000 Fe ( 24h )
47 −z , y , − x
0.23750000000000 0.23750000000000 0.47500000000000 Fe ( 24h )
48 −z , − y , x
0.23750000000000 0.47500000000000 0.23750000000000 Fe ( 24h )
49 x+1 / 2 , y+1 / 2 , z+1 / 2
0.23750000000000 0.76250000000000 0.00000000000000 Fe ( 24h )
50 x+1 / 2 , − y+1 / 2 , − z+1 / 2
0.47500000000000 0.23750000000000 0.23750000000000 Fe ( 24h )
51 −x+1 / 2 , y+1 / 2 , − z+1 / 2
0.52500000000000 0.76250000000000 0.76250000000000 Fe ( 24h )
52 −x+1 / 2 , − y+1 / 2 , z+1 / 2
0.76250000000000 0.00000000000000 0.23750000000000 Fe ( 24h )
53 y+1 / 2 , z+1 / 2 , x+1 / 2
0.76250000000000 0.23750000000000 0.00000000000000 Fe ( 24h )
54 y+1 / 2 , − z+1 / 2 , − x+1 / 2
0.76250000000000 0.52500000000000 0.76250000000000 Fe ( 24h )
55 −y+1 / 2 , z+1 / 2 , − x+1 / 2
0.76250000000000 0.76250000000000 0.52500000000000 Fe ( 24h )
56 −y+1 / 2 , − z+1 / 2 , x+1 / 2
0.00000000000000 0.50000000000000 0.50000000000000 Ni ( 6b )
57 z+1 / 2 , x+1 / 2 , y+1 / 2
0.50000000000000 0.00000000000000 0.50000000000000 Ni ( 6b )
58 z+1 / 2 , − x+1 / 2 , − y+1 / 2
0.50000000000000 0.50000000000000 0.00000000000000 Ni ( 6b )
59 −z+1 / 2 , x+1 / 2 , − y+1 / 2
60 −z+1 / 2 , − x+1 / 2 , y+1 / 2
Model of Ferrite (cI16): AB4C3_cI16_229_a_c_b - CIF 61 −y+1 / 2 , − x+1 / 2 , − z+1 / 2
62 −y+1 / 2 , x+1 / 2 , z+1 / 2
# CIF f i l e 63 y+1 / 2 , − x+1 / 2 , z+1 / 2
64 y+1 / 2 , x+1 / 2 , − z+1 / 2
data_findsym−output 65 −x+1 / 2 , − z+1 / 2 , − y+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 66 −x+1 / 2 , z+1 / 2 , y+1 / 2
67 x+1 / 2 , − z+1 / 2 , y+1 / 2
_chemical_name_mineral ’ ’ 68 x+1 / 2 , z+1 / 2 , − y+1 / 2
_ c h e m i c a l _ f o r m u l a _ s u m ’ Cr Fe4 Ni3 ’ 69 −z+1 / 2 , − y+1 / 2 , − x+1 / 2
70 −z+1 / 2 , y+1 / 2 , x+1 / 2
loop_ 71 z+1 / 2 , − y+1 / 2 , x+1 / 2
_publ_author_name 72 z+1 / 2 , y+1 / 2 , − x+1 / 2
’ M i c h a e l J . Mehl ’ 73 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
_journal_name_full 74 −x+1 / 2 , y+1 / 2 , z+1 / 2
; 75 x+1 / 2 , − y+1 / 2 , z+1 / 2
None 76 x+1 / 2 , y+1 / 2 , − z+1 / 2
; 77 −y+1 / 2 , − z+1 / 2 , − x+1 / 2
_journal_volume 0 78 −y+1 / 2 , z+1 / 2 , x+1 / 2
_ j o u r n a l _ y e a r 2008 79 y+1 / 2 , − z+1 / 2 , x+1 / 2
_journal_page_first 0 80 y+1 / 2 , z+1 / 2 , − x+1 / 2
_journal_page_last 0 81 −z+1 / 2 , − x+1 / 2 , − y+1 / 2
_publ_Section_title 82 −z+1 / 2 , x+1 / 2 , y+1 / 2
; 83 z+1 / 2 , − x+1 / 2 , y+1 / 2
Hypothetical cI16 Austenite S t r u c t u r e 84 z+1 / 2 , x+1 / 2 , − y+1 / 2
; 85 y+1 / 2 , x+1 / 2 , z+1 / 2
86 y+1 / 2 , − x+1 / 2 , − z+1 / 2
_ a f l o w _ p r o t o ’ AB4C3_cI16_229_a_c_b ’ 87 −y+1 / 2 , x+1 / 2 , − z+1 / 2
_aflow_params ’a ’

809
88 −y+1 / 2 , − x+1 / 2 , z+1 / 2 11 −z+1 / 2 , x , − y
89 x+1 / 2 , z+1 / 2 , y+1 / 2 12 −z , − x+1 / 2 , y
90 x+1 / 2 , − z+1 / 2 , − y+1 / 2 13 −y+1 / 4 , − x+1 / 4 , − z+1 / 4
91 −x+1 / 2 , z+1 / 2 , − y+1 / 2 14 −y+1 / 4 , x+3 / 4 , z+1 / 4
92 −x+1 / 2 , − z+1 / 2 , y+1 / 2 15 y+1 / 4 , − x+1 / 4 , z+3 / 4
93 z+1 / 2 , y+1 / 2 , x+1 / 2 16 y+3 / 4 , x+1 / 4 , − z+1 / 4
94 z+1 / 2 , − y+1 / 2 , − x+1 / 2 17 −x+1 / 4 , − z+1 / 4 , − y+1 / 4
95 −z+1 / 2 , y+1 / 2 , − x+1 / 2 18 −x+1 / 4 , z+3 / 4 , y+1 / 4
96 −z+1 / 2 , − y+1 / 2 , x+1 / 2 19 x+1 / 4 , − z+1 / 4 , y+3 / 4
20 x+3 / 4 , z+1 / 4 , − y+1 / 4
loop_ 21 −z+1 / 4 , − y+1 / 4 , − x+1 / 4
_atom_site_label 22 −z+1 / 4 , y+3 / 4 , x+1 / 4
_atom_site_type_symbol 23 z+1 / 4 , − y+1 / 4 , x+3 / 4
_atom_site_symmetry_multiplicity 24 z+3 / 4 , y+1 / 4 , − x+1 / 4
_atom_site_Wyckoff_label 25 −x , − y , − z
_atom_site_fract_x 26 −x , y , z+1 / 2
_atom_site_fract_y 27 x+1 / 2 , − y , z
_atom_site_fract_z 28 x , y+1 / 2 , − z
_atom_site_occupancy 29 −y , − z , − x
Cr1 Cr 2 a 0.00000 0.00000 0.00000 1.00000 30 −y , z , x+1 / 2
Ni1 Ni 6 b 0.00000 0.50000 0.50000 1.00000 31 y+1 / 2 , − z , x
Fe1 Fe 8 c 0.25000 0.25000 0.25000 1.00000 32 y , z+1 / 2 , − x
33 −z , − x , − y
Model of Ferrite (cI16): AB4C3_cI16_229_a_c_b - POSCAR 34 −z , x , y+1 / 2
35 z+1 / 2 , − x , y
36 z , x+1 / 2 , − y
AB4C3_cI16_229_a_c_b & a −−p a r a m s= 5 . 7 4 & Im (− 3 )m O_h^ 9 # 229 ( a b c ) &
37 y+1 / 4 , x+1 / 4 , z+1 / 4
,→ c I 1 6 & & CrFe4Ni3 & h y p o t h e t i c a l f e r r i t e &
38 y+1 / 4 , − x+3 / 4 , − z+1 / 4
1.0000000000000000
39 −y+1 / 4 , x+1 / 4 , − z+3 / 4
−2 . 8 7 0 0 0 0 0 0 0 0 0 0 0 0 2.87000000000000 2.87000000000000
40 −y+3 / 4 , − x+1 / 4 , z+1 / 4
2 . 8 7 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 8 7 0 0 0 0 0 0 0 0 0 0 0 0 2.87000000000000
41 x+1 / 4 , z+1 / 4 , y+1 / 4
2.87000000000000 2 . 8 7 0 0 0 0 0 0 0 0 0 0 0 0 −2 . 8 7 0 0 0 0 0 0 0 0 0 0 0 0
42 x+1 / 4 , − z+3 / 4 , − y+1 / 4
Cr Fe Ni
43 −x+1 / 4 , z+1 / 4 , − y+3 / 4
1 4 3
44 −x+3 / 4 , − z+1 / 4 , y+1 / 4
Direct
45 z+1 / 4 , y+1 / 4 , x+1 / 4
0.00000000000000 0.00000000000000 0.00000000000000 Cr ( 2a )
46 z+1 / 4 , − y+3 / 4 , − x+1 / 4
0.00000000000000 0.00000000000000 0.50000000000000 Fe ( 8c )
47 −z+1 / 4 , y+1 / 4 , − x+3 / 4
0.00000000000000 0.50000000000000 0.00000000000000 Fe ( 8c )
48 −z+3 / 4 , − y+1 / 4 , x+1 / 4
0.50000000000000 0.00000000000000 0.00000000000000 Fe ( 8c )
49 x+1 / 2 , y+1 / 2 , z+1 / 2
0.50000000000000 0.50000000000000 0.50000000000000 Fe ( 8c )
50 x+1 / 2 , − y+1 / 2 , − z
0.00000000000000 0.50000000000000 0.50000000000000 Ni ( 6b )
51 −x , y+1 / 2 , − z+1 / 2
0.50000000000000 0.00000000000000 0.50000000000000 Ni ( 6b )
52 −x+1 / 2 , − y , z+1 / 2
0.50000000000000 0.50000000000000 0.00000000000000 Ni ( 6b )
53 y+1 / 2 , z+1 / 2 , x+1 / 2
54 y+1 / 2 , − z+1 / 2 , − x
Ga4 Ni3 : A4B3_cI112_230_af_g - CIF 55 −y , z+1 / 2 , − x+1 / 2
56 −y+1 / 2 , − z , x+1 / 2
# CIF f i l e 57 z+1 / 2 , x+1 / 2 , y+1 / 2
58 z+1 / 2 , − x+1 / 2 , − y
data_findsym−output 59 −z , x+1 / 2 , − y+1 / 2
_ a u d i t _ c r e a t i o n _ m e t h o d FINDSYM 60 −z+1 / 2 , − x , y+1 / 2
61 −y+3 / 4 , − x+3 / 4 , − z+3 / 4
_chemical_name_mineral ’ ’ 62 −y+3 / 4 , x+1 / 4 , z+3 / 4
_ c h e m i c a l _ f o r m u l a _ s u m ’ Ga4 Ni3 ’ 63 y+3 / 4 , − x+3 / 4 , z+1 / 4
64 y+1 / 4 , x+3 / 4 , − z+3 / 4
loop_ 65 −x+3 / 4 , − z+3 / 4 , − y+3 / 4
_publ_author_name 66 −x+3 / 4 , z+1 / 4 , y+3 / 4
’ M. E l l n e r ’ 67 x+3 / 4 , − z+3 / 4 , y+1 / 4
’ K. J . B e s t ’ 68 x+1 / 4 , z+3 / 4 , − y+3 / 4
’ H. J a c o b i ’ 69 −z+3 / 4 , − y+3 / 4 , − x+3 / 4
’ K. S c h u b e r t ’ 70 −z+3 / 4 , y+1 / 4 , x+3 / 4
_journal_name_full 71 z+3 / 4 , − y+3 / 4 , x+1 / 4
; 72 z+1 / 4 , y+3 / 4 , − x+3 / 4
J o u r n a l o f t h e Less−Common M e t a l s 73 −x+1 / 2 , − y+1 / 2 , − z+1 / 2
; 74 −x+1 / 2 , y+1 / 2 , z
_ j o u r n a l _ v o l u m e 19 75 x , − y+1 / 2 , z+1 / 2
_ j o u r n a l _ y e a r 1969 76 x+1 / 2 , y , − z+1 / 2
_ j o u r n a l _ p a g e _ f i r s t 294 77 −y+1 / 2 , − z+1 / 2 , − x+1 / 2
_ j o u r n a l _ p a g e _ l a s t 296 78 −y+1 / 2 , z+1 / 2 , x
_publ_Section_title 79 y , − z+1 / 2 , x+1 / 2
; 80 y+1 / 2 , z , − x+1 / 2
S t r u k t u r von Ni$_3$Ga$_4$ 81 −z+1 / 2 , − x+1 / 2 , − y+1 / 2
; 82 −z+1 / 2 , x+1 / 2 , y
83 z , − x+1 / 2 , y+1 / 2
# Found i n h t t p : / / m a t e r i a l s . s p r i n g e r . c o m / lb / docs / 84 z+1 / 2 , x , − y+1 / 2
,→ sm_lbs_978−3−540−45199−0_4 85 y+3 / 4 , x+3 / 4 , z+3 / 4
86 y+3 / 4 , − x+1 / 4 , − z+3 / 4
_ a f l o w _ p r o t o ’ A4B3_cI112_230_af_g ’ 87 −y+3 / 4 , x+3 / 4 , − z+1 / 4
_ a f l o w _ p a r a m s ’ a , x2 , y3 ’ 88 −y+1 / 4 , − x+3 / 4 , z+3 / 4
_aflow_params_values ’ 11.411 , 0.0 , 0.625 ’ 89 x+3 / 4 , z+3 / 4 , y+3 / 4
_ a f l o w _ S t r u k t u r b e r i c h t ’ None ’ 90 x+3 / 4 , − z+1 / 4 , − y+3 / 4
_aflow_Pearson ’ cI112 ’ 91 −x+3 / 4 , z+3 / 4 , − y+1 / 4
92 −x+1 / 4 , − z+3 / 4 , y+3 / 4
_ s y m m e t r y _ s p a c e _ g r o u p _ n a m e _ H a l l "− I 4bd 2c 3 " 93 z+3 / 4 , y+3 / 4 , x+3 / 4
_symmetry_space_group_name_H−M " I a −3 d " 94 z+3 / 4 , − y+1 / 4 , − x+3 / 4
_ s y m m e t r y _ I n t _ T a b l e s _ n u m b e r 230 95 −z+3 / 4 , y+3 / 4 , − x+1 / 4
96 −z+1 / 4 , − y+3 / 4 , x+3 / 4
_cell_length_a 11.41100
_cell_length_b 11.41100 loop_
_cell_length_c 11.41100 _atom_site_label
_cell_angle_alpha 90.00000 _atom_site_type_symbol
_cell_angle_beta 90.00000 _atom_site_symmetry_multiplicity
_cell_angle_gamma 90.00000 _atom_site_Wyckoff_label
_atom_site_fract_x
loop_ _atom_site_fract_y
_space_group_symop_id _atom_site_fract_z
_space_group_symop_operation_xyz _atom_site_occupancy
1 x,y,z Ga1 Ga 16 a 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 0 0 0 0 0 1 . 0 0 0 0 0
2 x , − y , − z+1 / 2 Ga2 Ga 48 f 0 . 0 0 0 0 0 0 . 0 0 0 0 0 0 . 2 5 0 0 0 1 . 0 0 0 0 0
3 −x+1 / 2 , y , − z Ni1 Ni 48 g 0 . 1 2 5 0 0 0 . 6 2 5 0 0 0 . 6 2 5 0 0 1 . 0 0 0 0 0
4 −x , − y+1 / 2 , z
5 y,z,x
Ga4 Ni3 : A4B3_cI112_230_af_g - POSCAR
6 y , − z , − x+1 / 2
7 −y+1 / 2 , z , − x
8 −y , − z+1 / 2 , x A4B3_cI112_230_af_g & a , x2 , y3 −−p a r a m s=1 1 . 4 1 1 , 0 . 0 , 0 . 6 2 5 & I a (− 3 ) d O_h
9 z ,x,y ,→ ^{ 10 } # 230 ( a f g ) & c I 1 1 2 & & Ga4Ni3 & & M. E l l n e r , K. J . B e s t ,
10 z , − x , − y+1 / 2 ,→ H. J a c o b i and K. S c h u b e r t , J . Less−Common M e t a l s 19 , 294−296 (

810
 ,→ 1969 )
1.0000000000000000
−5 . 7 0 5 5 0 0 0 0 0 0 0 0 0 0 5.70550000000000 5.70550000000000
5 . 7 0 5 5 0 0 0 0 0 0 0 0 0 0 −5 . 7 0 5 5 0 0 0 0 0 0 0 0 0 0 5.70550000000000
5.70550000000000 5.70550000000000 −5 . 7 0 5 5 0 0 0 0 0 0 0 0 0 0
Ga Ni
32 24
Direct
0.00000000000000 0.00000000000000 0.00000000000000 Ga ( 16a )
0.00000000000000 0.00000000000000 0.50000000000000 Ga ( 16a )
0.00000000000000 0.50000000000000 0.00000000000000 Ga ( 16a )
0.00000000000000 0.50000000000000 0.50000000000000 Ga ( 16a )
0.50000000000000 0.00000000000000 0.00000000000000 Ga ( 16a )
0.50000000000000 0.00000000000000 0.50000000000000 Ga ( 16a )
0.50000000000000 0.50000000000000 0.00000000000000 Ga ( 16a )
0.50000000000000 0.50000000000000 0.50000000000000 Ga ( 16a )
0.00000000000000 0.25000000000000 0.25000000000000 Ga ( 48f )
0 . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.25000000000000 Ga ( 48f )
0.00000000000000 0.25000000000000 0.75000000000000 Ga ( 48f )
0.00000000000000 0.75000000000000 0.75000000000000 Ga ( 48f )
0.25000000000000 0.00000000000000 0.25000000000000 Ga ( 48f )
0.25000000000000 0.00000000000000 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 Ga ( 48f )
0.25000000000000 0.25000000000000 0.00000000000000 Ga ( 48f )
−0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.25000000000000 0.00000000000000 Ga ( 48f )
0.25000000000000 0.25000000000000 0.50000000000000 Ga ( 48f )
0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Ga ( 48f )
0.25000000000000 0.50000000000000 0.25000000000000 Ga ( 48f )
−0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.25000000000000 Ga ( 48f )
0.25000000000000 0.50000000000000 0.75000000000000 Ga ( 48f )
−0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 0.75000000000000 Ga ( 48f )
0.25000000000000 0.75000000000000 0.00000000000000 Ga ( 48f )
0.50000000000000 0.25000000000000 0.25000000000000 Ga ( 48f )
0.50000000000000 0.25000000000000 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 Ga ( 48f )
0.50000000000000 0.75000000000000 0.25000000000000 Ga ( 48f )
0.50000000000000 0.75000000000000 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 Ga ( 48f )
0.75000000000000 0.00000000000000 0.25000000000000 Ga ( 48f )
0.75000000000000 0.00000000000000 0.75000000000000 Ga ( 48f )
0.75000000000000 0.25000000000000 0.50000000000000 Ga ( 48f )
0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.50000000000000 Ga ( 48f )
0.75000000000000 0.75000000000000 0.00000000000000 Ga ( 48f )
0.00000000000000 0.00000000000000 0.25000000000000 Ni ( 48g )
0.00000000000000 0.00000000000000 0.75000000000000 Ni ( 48g )
0.00000000000000 0.25000000000000 0.00000000000000 Ni ( 48g )
0.00000000000000 0.50000000000000 0.25000000000000 Ni ( 48g )
0.00000000000000 0.50000000000000 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 Ni ( 48g )
0.00000000000000 0.75000000000000 0.00000000000000 Ni ( 48g )
0.25000000000000 0.00000000000000 0.00000000000000 Ni ( 48g )
0.25000000000000 0.00000000000000 0.50000000000000 Ni ( 48g )
−0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 0.50000000000000 Ni ( 48g )
0.25000000000000 0.25000000000000 0.75000000000000 Ni ( 48g )
0.25000000000000 0.75000000000000 0.25000000000000 Ni ( 48g )
0.25000000000000 0.75000000000000 0.75000000000000 Ni ( 48g )
0.50000000000000 0.25000000000000 0.00000000000000 Ni ( 48g )
0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 2 5 0 0 0 0 0 0 0 0 0 0 0 0 0.00000000000000 Ni ( 48g )
0.50000000000000 0.50000000000000 0.75000000000000 Ni ( 48g )
−0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 Ni ( 48g )
0.50000000000000 0.75000000000000 0.50000000000000 Ni ( 48g )
−0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 Ni ( 48g )
0.75000000000000 0.00000000000000 0.00000000000000 Ni ( 48g )
0.75000000000000 0.25000000000000 0.25000000000000 Ni ( 48g )
0.75000000000000 0.25000000000000 0.75000000000000 Ni ( 48g )
0.75000000000000 0.50000000000000 0.50000000000000 Ni ( 48g )
−0 . 7 5 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 −0 . 5 0 0 0 0 0 0 0 0 0 0 0 0 0 Ni ( 48g )
0.75000000000000 0.75000000000000 0.25000000000000 Ni ( 48g )

811
Prototype Index 39. η-Fe2 C∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . . . . 135
1. “ST12” of Si: A_tP12_96_ab . . . . . . . . . . . . . . . . . . . 230 40. γ-Brass: A5B8_cI52_217_ce_cg . . . . . . . . . . . . . . . . . 551
2. α-Ask : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . 378 41. γ-CuTi: AB_tP4_129_c_c . . . . . . . . . . . . . . . . . . . . . . 260
3. α-B: A_hR12_166_2h . . . . . . . . . . . . . . . . . . . . . . . . . . 394 42. γ-N: A_tP4_136_f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 277
4. α-CO‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 507 43. γ-Pu: A_oF8_70_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203
5. α-Cristobalite: A2B_tP12_92_b_a . . . . . . . . . . . . . . . 225 44. γ-Se: A_hP3_152_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 350
6. α-Ga§ : A_oC8_64_f . . . . . . . . . . . . . . . . . . . . . . . . . . . 186 45. ω Phase: AB2_hP3_164_a_d . . . . . . . . . . . . . . . . . . . . 371
7. α-Hg∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 388 46. σ-CrFe: sigma_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . 274
8. α-IrV: AB_oC8_65_j_g . . . . . . . . . . . . . . . . . . . . . . . . 195 47. ζ-AgZn: A2B_hP9_147_g_ad . . . . . . . . . . . . . . . . . . . 332
9. α-La: A_hP4_194_ac . . . . . . . . . . . . . . . . . . . . . . . . . . 461 48. 0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce . . 285
10. α-Mn: A_cI58_217_ac2g . . . . . . . . . . . . . . . . . . . . . . . 549 49. 1212C [YBa2 Cu3 O7−x ]:
A2B3C7D_oP13_47_t_aq_eqrs_h . . . . . . . . . . . . . . . . 123
11. α-N: A_cP8_198_2a . . . . . . . . . . . . . . . . . . . . . . . . . . . 505
50. Al12 W: A12B_cI26_204_g_a . . . . . . . . . . . . . . . . . . . . 519
12. α-N: A_cP8_205_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . 521
51. Al3 Ni2 : A3B2_hP5_164_ad_d . . . . . . . . . . . . . . . . . . . 369
13. α-Np: A_oP8_62_2c . . . . . . . . . . . . . . . . . . . . . . . . . . . 172
52. Al3 Ti: A3B_tI8_139_bd_a . . . . . . . . . . . . . . . . . . . . . . 293
14. α-O: A_mC4_12_i . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
53. Al3 Zr: A3B_tI16_139_cde_e . . . . . . . . . . . . . . . . . . . . 281
15. α-Pa¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 305
54. Al4 Ba: A4B_tI10_139_de_a . . . . . . . . . . . . . . . . . . . . 299
16. α-Po: A_cP1_221_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 567
55. Al5 C3 N: A5B3C_hP18_186_2a3b_2ab_b . . . . . . . . . 431
17. α-Pu: A_mP16_11_8e . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
56. AlB4 Mg: AB4C_hP6_191_a_h_b . . . . . . . . . . . . . . . . 441
18. α-Quartz: A2B_hP9_152_c_a . . . . . . . . . . . . . . . . . . . 348
57. AlCCr2 : ABC2_hP8_194_d_a_f . . . . . . . . . . . . . . . . . 469
19. α-ReO3 : A3B_cP4_221_d_a . . . . . . . . . . . . . . . . . . . . 574
58. AlCl3 : AB3_mC16_12_g_ij . . . . . . . . . . . . . . . . . . . . . . 59
20. α-S: A_oF128_70_4h . . . . . . . . . . . . . . . . . . . . . . . . . . 207
59. AlF3 : AB3_hR8_155_c_de . . . . . . . . . . . . . . . . . . . . . 354
21. α-Sm: A_hR3_166_ac . . . . . . . . . . . . . . . . . . . . . . . . . 384
60. AlN3 Ti4 : AB3C4_hP16_194_c_af_ef . . . . . . . . . . . . . 487
22. α-U: A_oC4_63_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 184
61. AlPS4 : ABC4_oP12_16_ag_cd_2u . . . . . . . . . . . . . . . . 89
23. β-B: A_hR105_166_bc9h4i . . . . . . . . . . . . . . . . . . . . . 400
62. Ammonia: A3B_cP16_198_b_a . . . . . . . . . . . . . . . . . 503
24. β-BeO: AB_tP8_136_g_f . . . . . . . . . . . . . . . . . . . . . . . 270
63. Anatase: A2B_tI12_141_e_a . . . . . . . . . . . . . . . . . . . . 319
25. β-In2 S3 : A2B3_tI80_141_ceh_3h . . . . . . . . . . . . . . . . 327
64. AsCuSiZr: ABCD_tP8_129_c_b_a_c . . . . . . . . . . . . . 250
26. β-Mn: A_cP20_213_cd . . . . . . . . . . . . . . . . . . . . . . . . . 533
65. AsK3 S4 : AB3C4_oP32_33_a_3a_4a . . . . . . . . . . . . . .105
27. β-Np: A_tP4_129_ac . . . . . . . . . . . . . . . . . . . . . . . . . . .252
66. AsKSe2 : ABC2_aP16_1_4a_4a_8a . . . . . . . . . . . . . . . . 30
28. β-Ok : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 398
67. AsTi: AB_hP8_194_ad_f . . . . . . . . . . . . . . . . . . . . . . . 455
29. β-Po∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 380
68. Au2 V: A2B_oC12_38_de_ab . . . . . . . . . . . . . . . . . . . . 112
30. β-Pu: A_mC34_12_ah3i2j . . . . . . . . . . . . . . . . . . . . . . . 57
69. Au5 Mn2 : A5B2_mC14_12_a2i_i . . . . . . . . . . . . . . . . . 61
31. β-Quartz: A2B_hP9_180_j_c . . . . . . . . . . . . . . . . . . . .419
70. AuBe5 : AB5_cF24_216_a_ce . . . . . . . . . . . . . . . . . . . 541
32. β-Se: A_mP32_14_8e . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
71. B2 Pd5 : A2B5_mC28_15_f_e2f . . . . . . . . . . . . . . . . . . . 81
33. β-Sn: A_tI4_141_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 315
72. BC8: A_cI16_206_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 531
34. β-TiCu3 : A3B_oP8_59_bf_a . . . . . . . . . . . . . . . . . . . . 143
73. BN: AB_hP4_194_c_d . . . . . . . . . . . . . . . . . . . . . . . . . 467
35. β-Tridymite: A2B_hP12_194_cg_f . . . . . . . . . . . . . . .497 74. BPO4 : AB4C_tI12_82_c_g_a . . . . . . . . . . . . . . . . . . . 215
36. β-U: A_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . . . . . . . . 267 75. BaHg11 : AB11_cP36_221_c_agij . . . . . . . . . . . . . . . . 569
37. β-V2 N: AB2_hP9_162_ad_k . . . . . . . . . . . . . . . . . . . . 364 76. BaPtSb: ABC_hP3_187_a_d_f . . . . . . . . . . . . . . . . . . 435
38. β0 -AuCd: AB_oP4_51_e_f . . . . . . . . . . . . . . . . . . . . . . 125 77. BaS3 : AB3_oP16_18_ab_3c . . . . . . . . . . . . . . . . . . . . . . 91
k
α-As, rhombohedral graphite, and β-O have the same AFLOW pro- 78. BaS3 : AB3_tP8_113_a_ce . . . . . . . . . . . . . . . . . . . . . . 234
totype label. They are generated by the same symmetry operations with 79. Baddeleyite: A2B_mP12_14_2e_e . . . . . . . . . . . . . . . . 71
different sets of parameters. 80. Bainite: AB3_hP8_182_c_g . . . . . . . . . . . . . . . . . . . . . 421
‡‡
α-CO and FeSi have the same AFLOW prototype label. They are
generated by the same symmetry operations with different sets of pa- 81. Bergman [Mg32 (Al,Zn)49 ]:
rameters. AB32C48_cI162_204_a_2efg_2gh . . . . . . . . . . . . . . . . 513
§
α-Ga, black phosphorus, and molecular iodine have the same 82. Bi2 Te3 : A2B3_hR5_166_c_ac . . . . . . . . . . . . . . . . . . . 386
AFLOW prototype label. They are generated by the same symmetry
operations with different sets of parameters.
83. BiF3 : AB3_cF16_225_a_bc . . . . . . . . . . . . . . . . . . . . . 587
∗∗
β-Po and α-Hg have the same AFLOW prototype label. They are 84. BiI3 : AB3_hR8_148_c_f . . . . . . . . . . . . . . . . . . . . . . . 336
generated by the same symmetry operations with different sets of pa-
rameters. ∗
Hydrophilite, η-Fe2 C, and marcasite have the same AFLOW proto-
¶
In and α-Pa have the same AFLOW prototype label. They are gener- type label. They are generated by the same symmetry operations with
ated by the same symmetry operations with different sets of parameters. different sets of parameters.

812
 85. Bixbyite: AB3C6_cI80_206_a_d_e . . . . . . . . . . . . . . 527 130. CuAu: AB_tP2_123_a_d . . . . . . . . . . . . . . . . . . . . . . . 244
86. Black Phosphorus§ : A_oC8_64_f . . . . . . . . . . . . . . . 191 131. CuPt: AB_hR2_166_a_b . . . . . . . . . . . . . . . . . . . . . . . 376
87. Body-Centered Cubic: A_cI2_229_a . . . . . . . . . . . . 625 132. CuTi3 : AB3_tP4_123_a_ce . . . . . . . . . . . . . . . . . . . . . 242
88. Brookite: A2B_oP24_61_2c_c . . . . . . . . . . . . . . . . . . 147 133. Cubic Lazarevićite: AB3C4_cP8_215_a_c_e . . . . . . 539
89. Buckled Graphite: A_hP4_186_ab . . . . . . . . . . . . . . .423 134. Cubic Perovskite: AB3C_cP5_221_a_c_b . . . . . . . . 561
90. C2 CeNi: A2BC_oC8_38_e_a_b . . . . . . . . . . . . . . . . . 110 135. Cuprite: A2B_cP6_224_b_a . . . . . . . . . . . . . . . . . . . . 583
91. C3 Cr7 : A3B7_oP40_62_cd_3c2d . . . . . . . . . . . . . . . . 169 136. Diamond: A_cF8_227_a . . . . . . . . . . . . . . . . . . . . . . . 617
92. CMo: AB_hP12_194_af_bf . . . . . . . . . . . . . . . . . . . . . 459 137. Enargite: AB3C4_oP16_31_a_ab_2ab . . . . . . . . . . . . 101
93. CNCl: ABC_oP6_59_a_a_a . . . . . . . . . . . . . . . . . . . . . 141 138. Esseneite: ABC6D2_mC40_15_e_e_3f_f . . . . . . . . . . . 87
94. CTi2 : AB2_cF48_227_c_e . . . . . . . . . . . . . . . . . . . . . . 621 139. Face-Centered Cubic: A_cF4_225_a . . . . . . . . . . . . . 600
95. Ca7 Ge: A7B_cF32_225_bd_a . . . . . . . . . . . . . . . . . . . 585 140. Fe3 W3 C: AB3C3_cF112_227_c_de_f . . . . . . . . . . . . 623
96. CaB6 : A6B_cP7_221_f_a . . . . . . . . . . . . . . . . . . . . . . . 576 141. Fe4 C: AB4_cP5_215_a_e . . . . . . . . . . . . . . . . . . . . . . . 537
97. CaC6 : A6B_hR7_166_g_a . . . . . . . . . . . . . . . . . . . . . . 407 142. Fe7 W6 µ-phase: A7B6_hR13_166_ah_3c . . . . . . . . . 382
98. CaCu5 : AB5_hP6_191_a_cg . . . . . . . . . . . . . . . . . . . . 443 143. FeB‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 174
99. CaCuO2 : ABC2_tP4_123_d_a_f . . . . . . . . . . . . . . . . . 246 144. FeS2 : AB2_aP12_1_4a_8a . . . . . . . . . . . . . . . . . . . . . . . 28
100. CaIn2 : AB2_hP6_194_b_f . . . . . . . . . . . . . . . . . . . . . . 465 145. FeSi‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 509
101. CaTiO3 Pnma Perovskite: AB3C_oP20_62_c_cd_a 151 146. Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b . . . 362
102. Calaverite: AB2_mC6_12_a_i . . . . . . . . . . . . . . . . . . . . 55 147. Fluorite: AB2_cF12_225_a_c . . . . . . . . . . . . . . . . . . . 594
103. Calcite†† : ABC3_hR10_167_a_b_e . . . . . . . . . . . . . . 411 148. Ga2 Hf: A2B_tI24_141_2e_e . . . . . . . . . . . . . . . . . . . . 323
104. Caswellsilverite: ABC2_hR4_166_a_b_c . . . . . . . . . 396 149. Ga3 Pt5 : A3B5_oC16_65_ah_bej . . . . . . . . . . . . . . . . . 197
105. CdAl2 S4 : A2BC4_tI14_82_bc_a_g . . . . . . . . . . . . . . . 217 150. Ga4 Ni: A4B_cI40_197_cde_c . . . . . . . . . . . . . . . . . . . 499
106. CdSb: AB_oP16_61_c_c . . . . . . . . . . . . . . . . . . . . . . . 145 151. Ga4 Ni3 : A4B3_cI112_230_af_g . . . . . . . . . . . . . . . . . 637
107. Cementite: AB3_oP16_62_c_cd . . . . . . . . . . . . . . . . . 167 152. GeS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 163
108. Cf: A_aP4_2_aci . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 153. GeS2 : AB2_oF72_43_ab_3b . . . . . . . . . . . . . . . . . . . . 118
109. Chalcopyrite: ABC2_tI16_122_a_b_d . . . . . . . . . . . . 238 154. H3 Ho: A3B_hP24_165_adg_f . . . . . . . . . . . . . . . . . . . 373
110. Chalcostibite: AB2C_oP16_62_c_2c_c . . . . . . . . . . . 155 155. Half-Heusler: ABC_cF12_216_b_c_a . . . . . . . . . . . . 543
111. Cinnabar: AB_hP6_154_a_b . . . . . . . . . . . . . . . . . . . . 352 156. Hausmannite: A3B4_tI28_141_ad_h . . . . . . . . . . . . . 317
112. Cl: A_tP16_138_j . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 279 157. Hazelwoodite : A3B2_hR5_155_e_c . . . . . . . . . . . . . 356
113. Co2 Si† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . . 157 158. Heusler: AB2C_cF16_225_a_c_b . . . . . . . . . . . . . . . . 598
114. CoSn: AB_hP6_191_f_ad . . . . . . . . . . . . . . . . . . . . . . 453 159. Hexagonal ω: AB2_hP3_191_a_d . . . . . . . . . . . . . . . 449
115. CoU: AB_cI16_199_a_a . . . . . . . . . . . . . . . . . . . . . . . . 511 160. Hexagonal Close Packed: A_hP2_194_c . . . . . . . . . 489
116. Coesite: A2B_mC48_15_ae3f_2f . . . . . . . . . . . . . . . . . 85 161. Hexagonal Graphite: A_hP4_194_bc . . . . . . . . . . . . 473
117. Corundum: A2B3_hR10_167_c_e . . . . . . . . . . . . . . . 413 162. HgBr2 : A2B_oC12_36_2a_a . . . . . . . . . . . . . . . . . . . . 108
118. Cotunnite† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . 161 163. HgCl2 † : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . 159
164. High-Pressure cI16 Li: A_cI16_220_c . . . . . . . . . . . 553
119. Covellite: AB_hP12_194_df_ce . . . . . . . . . . . . . . . . . 493
165. High-Pressure CdTe: AB_oP2_25_b_a . . . . . . . . . . . . 97
120. Cr23 C6 : A6B23_cF116_225_e_acfh . . . . . . . . . . . . . . 596
166. High-Pressure H3 S: A3B_cI8_229_b_a . . . . . . . . . . 627
121. Cr3 Si: A3B_cP8_223_c_a . . . . . . . . . . . . . . . . . . . . . . 578
167. High-Pressure Te: A_mP4_4_2a . . . . . . . . . . . . . . . . . 38
122. CrB: AB_oC8_63_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 182
168. High-pressure GaAs: AB_oI4_44_a_b . . . . . . . . . . . 121
123. CrCl3 : A3B_hP24_151_3c_2a . . . . . . . . . . . . . . . . . . . 345
169. HoCoGa5 : AB5C_tP7_123_b_ci_a . . . . . . . . . . . . . . . 240
124. CrSi2 : AB2_hP9_180_d_j . . . . . . . . . . . . . . . . . . . . . . 417
170. Hydrophilite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . 133
125. CsCl: AB_cP2_221_b_a . . . . . . . . . . . . . . . . . . . . . . . . 557
171. Hypothetical BCT5 Si: A_tI4_139_e . . . . . . . . . . . . 283
126. Cu2 Mg Cubic Laves: A2B_cF24_227_d_a . . . . . . . . 615
172. Hypothetical Tetrahedrally Bonded Carbon with 3-
127. Cu2 Sb: A2B_tP6_129_ac_c . . . . . . . . . . . . . . . . . . . . . 256
Member Rings: A_hP6_194_h . . . . . . . . . . . . . . . . . . 457
128. Cu2 Te: A2B_hP6_191_h_e . . . . . . . . . . . . . . . . . . . . . 451
173. Hypothetical Tetrahedrally Bonded Carbon with 4-
129. Cu3 Au: AB3_cP4_221_a_c . . . . . . . . . . . . . . . . . . . . . 565 Member Rings: A_tI8_139_h . . . . . . . . . . . . . . . . . . . 291
††
Paraelectric LiNbO3 and calcite have the same AFLOW prototype 174. Ideal β-Cristobalite: A2B_cF24_227_c_a . . . . . . . . . 606
label. They are generated by the same symmetry operations with differ- 175. Ilmenite: AB3C_hR10_148_c_f_c . . . . . . . . . . . . . . . 341
ent sets of parameters.
†
Co2 Si, HgCl2 , and cotunnite have the same AFLOW prototype label. ‡
GeS, MnP, FeB, and SnS have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets They are generated by the same symmetry operations with different sets
of parameters. of parameters.

813
176. In¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289 225. NiTi2 : AB2_cF96_227_e_cf . . . . . . . . . . . . . . . . . . . . .608
177. KAg(CN)2 : AB2CD2_hP36_163_h_i_bf_i . . . . . . . . 366 226. Original BN: AB_hP4_186_b_a . . . . . . . . . . . . . . . . . 433
178. KCNS: ABCD_oP16_57_d_c_d_d . . . . . . . . . . . . . . . 129 227. Original Fe2 P: A2B_hP9_150_ef_bd . . . . . . . . . . . . . 343
179. KClO3 : ABC3_mP10_11_e_e_ef . . . . . . . . . . . . . . . . . 51 228. Orthorhombic Tridymite: A2B_oC24_20_abc_c . . . . 95
180. Keatite: A2B_tP36_96_3b_ab . . . . . . . . . . . . . . . . . . . 227 229. P2 I4 : A2B_aP6_2_2i_i . . . . . . . . . . . . . . . . . . . . . . . . . . 32
181. Khatyrkite: A2B_tI12_140_h_a . . . . . . . . . . . . . . . . . 307 230. PPrS4 : ABC4_tI96_142_e_ab_2g . . . . . . . . . . . . . . . . 329
182. Krennerite: AB2_oP24_28_acd_2c3d . . . . . . . . . . . . . . 99 231. Paraelectric LiNbO3 †† : ABC3_hR10_167_a_b_e . . 409
183. Li3 N: A3B_hP4_191_bc_a . . . . . . . . . . . . . . . . . . . . . . 447 232. PbO: AB_tP4_129_a_c . . . . . . . . . . . . . . . . . . . . . . . . . 258
184. LiBC: ABC_hP6_194_c_d_a . . . . . . . . . . . . . . . . . . . . 481 233. PdAl: AB_hR26_148_b2f_a2f . . . . . . . . . . . . . . . . . . . 338
185. Lonsdaleite: A_hP4_194_f . . . . . . . . . . . . . . . . . . . . . 483 234. PdS: AB_tP16_84_cej_k . . . . . . . . . . . . . . . . . . . . . . . . 219
186. Marcasite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . 137 235. PdSn2 : AB2_oC24_41_2a_2b . . . . . . . . . . . . . . . . . . . 116
187. Matlockite: ABC_tP6_129_c_a_c . . . . . . . . . . . . . . . . 254 236. Po: A_mC12_5_3c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
188. Mg2 Ni: A2B_hP18_180_fi_bd . . . . . . . . . . . . . . . . . . 415 237. Predicted CdPt3 : AB3_oC8_65_a_bf . . . . . . . . . . . . . 199
189. MgB2 C2 : A2B2C_oC80_64_efg_efg_df . . . . . . . . . . 188 238. Pt3 O4 : A4B3_cI14_229_c_b . . . . . . . . . . . . . . . . . . . . 629
190. MgB4 : A4B_oP20_62_2cd_c . . . . . . . . . . . . . . . . . . . . 153 239. Pt8 Ti: A8B_tI18_139_hi_a . . . . . . . . . . . . . . . . . . . . . . 301
191. MgNi2 Hexagonal Laves: AB2_hP24_194_ef_fgh . 491 240. PtS: AB_tP4_131_c_e . . . . . . . . . . . . . . . . . . . . . . . . . . 262
192. MgZn2 Hexagonal Laves: AB2_hP12_194_f_ah . . .479 241. PtSn4 : AB4_oC20_41_a_2b . . . . . . . . . . . . . . . . . . . . . 114
193. Millerite: AB_hR6_160_b_b . . . . . . . . . . . . . . . . . . . . 358 242. Pu2 C3 : A3B2_cI40_220_d_c . . . . . . . . . . . . . . . . . . . . 555
194. Mn12 Th: A12B_tI26_139_fij_a . . . . . . . . . . . . . . . . . . 287 243. Pyrite: AB2_cP12_205_a_c . . . . . . . . . . . . . . . . . . . . . 525
195. MnP‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . 165 244. ReSi2 : AB2_oI6_71_a_i . . . . . . . . . . . . . . . . . . . . . . . . 210
196. Mo2 B5 : A5B2_hR7_166_a2c_c . . . . . . . . . . . . . . . . . .390 245. Revised Fe2 P: A2B_hP9_189_fg_bc . . . . . . . . . . . . . 439
197. MoB: AB_tI16_141_e_e . . . . . . . . . . . . . . . . . . . . . . . . 321 246. Rhombohedral Graphitek : A_hR2_166_c . . . . . . . . . 392
198. Model of Austenite: AB12C3_cI32_229_a_h_b . . . 633 247. Rock Salt: AB_cF8_225_a_b . . . . . . . . . . . . . . . . . . . 604
199. Model of Austenite: AB18C8_cF108_225_a_eh_f . 602 248. Rutile: A2B_tP6_136_f_a . . . . . . . . . . . . . . . . . . . . . . 272
200. Model of Austenite: 249. SC16: AB_cP16_205_c_c . . . . . . . . . . . . . . . . . . . . . . 523
AB27CD3_cP32_221_a_dij_b_c . . . . . . . . . . . . . . . . . 563 250. Sb2 O3 : A3B2_oP20_56_ce_e . . . . . . . . . . . . . . . . . . . 127
201. Model of Ferrite: A9B16C7_cF128_225_acd_2f_be 589 251. Sb2 Tl7 : A2B7_cI54_229_e_afh . . . . . . . . . . . . . . . . . . 631
202. Model of Ferrite: AB4C3_cI16_229_a_c_b . . . . . . . 635 252. Se: A_mP64_14_16e . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76
203. Model of Ferrite: AB11CD3_cP16_221_a_dg_b_c . 572 253. SeTl: AB_tI16_140_ab_h . . . . . . . . . . . . . . . . . . . . . . . 311
204. MoPt2 : AB2_oI6_71_a_g . . . . . . . . . . . . . . . . . . . . . . . 211 254. Si2 U3 : A2B3_tP10_127_g_ah . . . . . . . . . . . . . . . . . . . 248
205. MoSi2 : AB2_tI6_139_a_e . . . . . . . . . . . . . . . . . . . . . . 295 255. Si34 Clathrate: A_cF136_227_aeg . . . . . . . . . . . . . . . 612
206. Modderite: AB_oP8_33_a_a . . . . . . . . . . . . . . . . . . . . 103 256. Si46 Clathrate: A_cP46_223_dik . . . . . . . . . . . . . . . . 580
207. Moissanite 9R: AB_hR6_160_3a_3a . . . . . . . . . . . . . 360 257. SiF4 : A4B_cI10_217_c_a . . . . . . . . . . . . . . . . . . . . . . . 547
208. Moissanite-4H SiC: AB_hP8_186_ab_ab . . . . . . . . . 425 258. SiO2 : A2B_mP12_3_bc3e_2e . . . . . . . . . . . . . . . . . . . . 36
209. Moissanite-6H SiC: AB_hP12_186_a2b_a2b . . . . . . 429 259. SiS2 : A2B_oI12_72_j_a . . . . . . . . . . . . . . . . . . . . . . . . 213
210. Molecular Iodine§ : A_oC8_64_f . . . . . . . . . . . . . . . . 193 260. SiU3 : AB3_tI16_140_b_ah . . . . . . . . . . . . . . . . . . . . . . 309
211. Molybdenite: AB2_hP6_194_c_f . . . . . . . . . . . . . . . . 475 261. Simple Hexagonal Lattice: A_hP1_191_a . . . . . . . . 445
212. Monoclinic Low Tridymite: 262. Skutterudite: A3B_cI32_204_g_c . . . . . . . . . . . . . . . . 517
A2B_mC144_9_24a_12a . . . . . . . . . . . . . . . . . . . . . . . . . 44 263. SnS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 176
213. Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]: 264. Solid Cubane: AB_hR16_148_cf_cf . . . . . . . . . . . . . 334
A3BC_mC10_8_ab_a_a . . . . . . . . . . . . . . . . . . . . . . . . . . 42 265. Spinel: A2BC4_cF56_227_d_a_e . . . . . . . . . . . . . . . . 619
214. Monoclinic Phosphorus: A_mP84_13_21g . . . . . . . . 66 266. SrCuO2 : AB2C_oC16_63_c_2c_c . . . . . . . . . . . . . . . 178
215. Na3 As: AB3_hP8_194_c_bf . . . . . . . . . . . . . . . . . . . . 463 267. Stannite: A2BC4D_tI16_121_d_a_i_b . . . . . . . . . . . . 236
216. NaTl: AB_cF16_227_a_b . . . . . . . . . . . . . . . . . . . . . . . 610 268. Stibnite: A3B2_oP20_62_3c_2c . . . . . . . . . . . . . . . . . 149
217. Naumannite: A2B_oP12_19_2a_a . . . . . . . . . . . . . . . . 93 269. Sulvanite: A3B4C_cP8_215_d_e_a . . . . . . . . . . . . . . 535
218. NbO: AB_cP6_221_c_d . . . . . . . . . . . . . . . . . . . . . . . . 559 270. Sylvanite: ABC4_mP12_13_e_a_2g . . . . . . . . . . . . . . . 64
219. NbP: AB_tI8_141_a_b . . . . . . . . . . . . . . . . . . . . . . . . . 325 271. T-50 B: A_tP50_134_b2m2n . . . . . . . . . . . . . . . . . . . . 264
220. Ni2 In: AB2_hP6_194_c_ad . . . . . . . . . . . . . . . . . . . . . 485 272. Tenorite: AB_mC8_15_c_e . . . . . . . . . . . . . . . . . . . . . . 83
221. Ni3 Sn: A3B_hP8_194_h_c . . . . . . . . . . . . . . . . . . . . . . 471 273. Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]:
222. Ni4 Mo: AB4_tI10_87_a_h . . . . . . . . . . . . . . . . . . . . . . 223 A3BC_tP5_99_bc_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 232
223. NiAs: AB_hP4_194_c_a . . . . . . . . . . . . . . . . . . . . . . . .495 274. ThH2 : A2B_tI6_139_d_a . . . . . . . . . . . . . . . . . . . . . . . 303
224. NiTi: AB_mP4_11_e_e . . . . . . . . . . . . . . . . . . . . . . . . . . 49 275. Ti5 Te4 : A4B5_tI18_87_h_ah . . . . . . . . . . . . . . . . . . . . 221

814
276. TiSi2 : A2B_oF24_70_e_a . . . . . . . . . . . . . . . . . . . . . . .205 11. cF108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
277. TlF: AB_oF8_69_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 201 11.1. Model of Austenite: AB18C8_cF108_225_a_eh_f
278. TlF-II: AB_oP8_57_d_d . . . . . . . . . . . . . . . . . . . . . . . . 131 602
279. Tungsten Carbide: AB_hP2_187_d_a . . . . . . . . . . . . 437 12. cF112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
280. UB12 : A12B_cF52_225_i_a . . . . . . . . . . . . . . . . . . . . . 592 12.1. Fe3 W3 C: AB3C3_cF112_227_c_de_f . . . . . . . 623
281. Ullmanite: ABC_cP12_198_a_a_a . . . . . . . . . . . . . . . 501 13. cF116 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
282. V4 Zn5 : A4B5_tI18_139_i_ah . . . . . . . . . . . . . . . . . . . 297 13.1. Cr23 C6 : A6B23_cF116_225_e_acfh . . . . . . . . . 596
283. Vulcanite: AB_oP4_59_a_b . . . . . . . . . . . . . . . . . . . . . 139 14. cF128 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
284. W2 B5 : A5B2_hP14_194_abdf_f . . . . . . . . . . . . . . . . . 477 14.1. Model of Ferrite:
285. Wurtzite: AB_hP4_186_b_b . . . . . . . . . . . . . . . . . . . . 427 A9B16C7_cF128_225_acd_2f_be . . . . . . . . . . . 589
286. Zincblende: AB_cF8_216_c_a . . . . . . . . . . . . . . . . . . 545 15. cF136 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
287. Zircon: A4BC_tI24_141_h_b_a . . . . . . . . . . . . . . . . . . 313 15.1. Si34 Clathrate: A_cF136_227_aeg . . . . . . . . . . 612
288. ZrSi2 : A2B_oC12_63_2c_c . . . . . . . . . . . . . . . . . . . . . 180 cI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. cI2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1.1. Body-Centered Cubic: A_cI2_229_a . . . . . . . 625
Pearson Symbol Index 2. cI8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.1. High-Pressure H3 S: A3B_cI8_229_b_a . . . . . 627
aP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3. cI10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. aP4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.1. SiF4 : A4B_cI10_217_c_a . . . . . . . . . . . . . . . . . . 547
1.1. Cf: A_aP4_2_aci . . . . . . . . . . . . . . . . . . . . . . . . . . 34
4. cI14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. aP6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.1. Pt3 O4 : A4B3_cI14_229_c_b . . . . . . . . . . . . . . . 629
2.1. P2 I4 : A2B_aP6_2_2i_i . . . . . . . . . . . . . . . . . . . . . 32
5. cI16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. aP12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.1. CoU: AB_cI16_199_a_a . . . . . . . . . . . . . . . . . . . 511
3.1. FeS2 : AB2_aP12_1_4a_8a . . . . . . . . . . . . . . . . . . 28 5.2. BC8: A_cI16_206_c . . . . . . . . . . . . . . . . . . . . . . 531
4. aP16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.3. High-Pressure cI16 Li: A_cI16_220_c . . . . . . 553
4.1. AsKSe2 : ABC2_aP16_1_4a_4a_8a . . . . . . . . . . . 30 5.4. Model of Ferrite: AB4C3_cI16_229_a_c_b . . 635
cF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6. cI26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. cF4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6.1. Al12 W: A12B_cI26_204_g_a . . . . . . . . . . . . . . . 519
1.1. Face-Centered Cubic: A_cF4_225_a . . . . . . . . 600
7. cI32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. cF8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.1. Skutterudite: A3B_cI32_204_g_c . . . . . . . . . . . 517
2.1. Zincblende: AB_cF8_216_c_a . . . . . . . . . . . . . 545 7.2. Model of Austenite: AB12C3_cI32_229_a_h_b
2.2. Rock Salt: AB_cF8_225_a_b . . . . . . . . . . . . . . 604
633
2.3. Diamond: A_cF8_227_a . . . . . . . . . . . . . . . . . . 617
8. cI40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. cF12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8.1. Ga4 Ni: A4B_cI40_197_cde_c . . . . . . . . . . . . . . 499
3.1. Half-Heusler: ABC_cF12_216_b_c_a . . . . . . . 543
8.2. Pu2 C3 : A3B2_cI40_220_d_c . . . . . . . . . . . . . . . 555
3.2. Fluorite: AB2_cF12_225_a_c . . . . . . . . . . . . . . 594
9. cI52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4. cF16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.1. γ-Brass: A5B8_cI52_217_ce_cg . . . . . . . . . . . . 551
4.1. BiF3 : AB3_cF16_225_a_bc . . . . . . . . . . . . . . . . 587
4.2. Heusler: AB2C_cF16_225_a_c_b . . . . . . . . . . . 598 10. cI54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.3. NaTl: AB_cF16_227_a_b . . . . . . . . . . . . . . . . . . 610 10.1. Sb2 Tl7 : A2B7_cI54_229_e_afh . . . . . . . . . . . . . 631
5. cF24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11. cI58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5.1. AuBe5 : AB5_cF24_216_a_ce . . . . . . . . . . . . . . 541 11.1. α-Mn: A_cI58_217_ac2g . . . . . . . . . . . . . . . . . . 549
5.2. Ideal β-Cristobalite: A2B_cF24_227_c_a . . . . 606 12. cI80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5.3. Cu2 Mg Cubic Laves: A2B_cF24_227_d_a . . . 615 12.1. Bixbyite: AB3C6_cI80_206_a_d_e . . . . . . . . . 527
6. cF32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13. cI112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.1. Ca7 Ge: A7B_cF32_225_bd_a . . . . . . . . . . . . . . 585 13.1. Ga4 Ni3 : A4B3_cI112_230_af_g . . . . . . . . . . . . 637
7. cF48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14. cI162 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1. CTi2 : AB2_cF48_227_c_e . . . . . . . . . . . . . . . . . 621 14.1. Bergman [Mg32 (Al,Zn)49 ]:
8. cF52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . AB32C48_cI162_204_a_2efg_2gh . . . . . . . . . . . 513
8.1. UB12 : A12B_cF52_225_i_a . . . . . . . . . . . . . . . . 592 cP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9. cF56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. cP1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.1. Spinel: A2BC4_cF56_227_d_a_e . . . . . . . . . . . 619 1.1. α-Po: A_cP1_221_a . . . . . . . . . . . . . . . . . . . . . . 567
10. cF96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. cP2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10.1. NiTi2 : AB2_cF96_227_e_cf . . . . . . . . . . . . . . . .608 2.1. CsCl: AB_cP2_221_b_a . . . . . . . . . . . . . . . . . . . 557

815
 3. cP4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.4. Li3 N: A3B_hP4_191_bc_a . . . . . . . . . . . . . . . . . 447
3.1. Cu3 Au: AB3_cP4_221_a_c . . . . . . . . . . . . . . . . 565 4.5. α-La: A_hP4_194_ac . . . . . . . . . . . . . . . . . . . . . 461
3.2. α-ReO3 : A3B_cP4_221_d_a . . . . . . . . . . . . . . . 574 4.6. BN: AB_hP4_194_c_d . . . . . . . . . . . . . . . . . . . . 467
4. cP5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.7. Hexagonal Graphite: A_hP4_194_bc . . . . . . . 473
4.1. Fe4 C: AB4_cP5_215_a_e . . . . . . . . . . . . . . . . . . 537 4.8. Lonsdaleite: A_hP4_194_f . . . . . . . . . . . . . . . . 483
4.2. Cubic Perovskite: AB3C_cP5_221_a_c_b . . . 561 4.9. NiAs: AB_hP4_194_c_a . . . . . . . . . . . . . . . . . . .495
5. cP6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5. hP5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5.1. Al3 Ni2 : A3B2_hP5_164_ad_d . . . . . . . . . . . . . . 369
5.1. NbO: AB_cP6_221_c_d . . . . . . . . . . . . . . . . . . . 559
5.2. Cuprite: A2B_cP6_224_b_a . . . . . . . . . . . . . . . 583 6. hP6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6. cP7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6.1. Cinnabar: AB_hP6_154_a_b . . . . . . . . . . . . . . . 352
6.2. AlB4 Mg: AB4C_hP6_191_a_h_b . . . . . . . . . . . 441
6.1. CaB6 : A6B_cP7_221_f_a . . . . . . . . . . . . . . . . . . 576
6.3. CaCu5 : AB5_hP6_191_a_cg . . . . . . . . . . . . . . . 443
7. cP8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6.4. Cu2 Te: A2B_hP6_191_h_e . . . . . . . . . . . . . . . . 451
7.1. α-N: A_cP8_198_2a . . . . . . . . . . . . . . . . . . . . . . 505 6.5. CoSn: AB_hP6_191_f_ad . . . . . . . . . . . . . . . . . 453
7.2. α-CO‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . 507 6.6. Hypothetical Tetrahedrally Bonded Carbon with
7.3. FeSi‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . 509 3-Member Rings: A_hP6_194_h . . . . . . . . . . . 457
7.4. α-N: A_cP8_205_c . . . . . . . . . . . . . . . . . . . . . . . 521 6.7. CaIn2 : AB2_hP6_194_b_f . . . . . . . . . . . . . . . . . 465
7.5. Sulvanite: A3B4C_cP8_215_d_e_a . . . . . . . . . 535 6.8. Molybdenite: AB2_hP6_194_c_f . . . . . . . . . . . 475
7.6. Cubic Lazarevićite: AB3C4_cP8_215_a_c_e . 539 6.9. LiBC: ABC_hP6_194_c_d_a . . . . . . . . . . . . . . . 481
7.7. Cr3 Si: A3B_cP8_223_c_a . . . . . . . . . . . . . . . . . 578 6.10. Ni2 In: AB2_hP6_194_c_ad . . . . . . . . . . . . . . . . 485
8. cP12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7. hP8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8.1. Ullmanite: ABC_cP12_198_a_a_a . . . . . . . . . . 501 7.1. Bainite: AB3_hP8_182_c_g . . . . . . . . . . . . . . . . 421
8.2. Pyrite: AB2_cP12_205_a_c . . . . . . . . . . . . . . . . 525 7.2. Moissanite-4H SiC: AB_hP8_186_ab_ab . . . . 425
9. cP16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.3. AsTi: AB_hP8_194_ad_f . . . . . . . . . . . . . . . . . . 455
9.1. Ammonia: A3B_cP16_198_b_a . . . . . . . . . . . . 503 7.4. Na3 As: AB3_hP8_194_c_bf . . . . . . . . . . . . . . . 463
9.2. SC16: AB_cP16_205_c_c . . . . . . . . . . . . . . . . . 523 7.5. AlCCr2 : ABC2_hP8_194_d_a_f . . . . . . . . . . . . 469
9.3. Model of Ferrite: AB11CD3_cP16_221_a_dg_b_c 7.6. Ni3 Sn: A3B_hP8_194_h_c . . . . . . . . . . . . . . . . . 471
572 8. hP9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10. cP20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8.1. ζ-AgZn: A2B_hP9_147_g_ad . . . . . . . . . . . . . . 332
10.1. β-Mn: A_cP20_213_cd . . . . . . . . . . . . . . . . . . . . 533 8.2. Original Fe2 P: A2B_hP9_150_ef_bd . . . . . . . . 343
8.3. α-Quartz: A2B_hP9_152_c_a . . . . . . . . . . . . . . 348
11. cP32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8.4. β-V2 N: AB2_hP9_162_ad_k . . . . . . . . . . . . . . . 364
11.1. Model of Austenite: 8.5. CrSi2 : AB2_hP9_180_d_j . . . . . . . . . . . . . . . . . 417
AB27CD3_cP32_221_a_dij_b_c . . . . . . . . . . . . 563 8.6. β-Quartz: A2B_hP9_180_j_c . . . . . . . . . . . . . . .419
12. cP36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8.7. Revised Fe2 P: A2B_hP9_189_fg_bc . . . . . . . . 439
12.1. BaHg11 : AB11_cP36_221_c_agij . . . . . . . . . . . 569 9. hP12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13. cP46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9.1. Moissanite-6H SiC: AB_hP12_186_a2b_a2b . 429
13.1. Si46 Clathrate: A_cP46_223_dik . . . . . . . . . . . 580 9.2. CMo: AB_hP12_194_af_bf . . . . . . . . . . . . . . . . 459
hP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9.3. MgZn2 Hexagonal Laves: AB2_hP12_194_f_ah
1. hP1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 479
1.1. Simple Hexagonal Lattice: A_hP1_191_a . . . 445 9.4. Covellite: AB_hP12_194_df_ce . . . . . . . . . . . . 493
9.5. β-Tridymite: A2B_hP12_194_cg_f . . . . . . . . . .497
2. hP2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.1. Tungsten Carbide: AB_hP2_187_d_a . . . . . . . 437 10. hP14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.2. Hexagonal Close Packed: A_hP2_194_c . . . . 489 10.1. W2 B5 : A5B2_hP14_194_abdf_f . . . . . . . . . . . . 477
3. hP3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11. hP16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.1. γ-Se: A_hP3_152_a . . . . . . . . . . . . . . . . . . . . . . 350 11.1. AlN3 Ti4 : AB3C4_hP16_194_c_af_ef . . . . . . . . 487
3.2. ω Phase: AB2_hP3_164_a_d . . . . . . . . . . . . . . . 371 12. hP18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.3. BaPtSb: ABC_hP3_187_a_d_f . . . . . . . . . . . . . 435 12.1. Mg2 Ni: A2B_hP18_180_fi_bd . . . . . . . . . . . . . 415
3.4. Hexagonal ω: AB2_hP3_191_a_d . . . . . . . . . . 449 12.2. Al5 C3 N: A5B3C_hP18_186_2a3b_2ab_b . . . . 431
4. hP4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13. hP24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.1. Buckled Graphite: A_hP4_186_ab . . . . . . . . . .423 13.1. CrCl3 : A3B_hP24_151_3c_2a . . . . . . . . . . . . . . 345
4.2. Wurtzite: AB_hP4_186_b_b . . . . . . . . . . . . . . . 427 13.2. H3 Ho: A3B_hP24_165_adg_f . . . . . . . . . . . . . . 373
4.3. Original BN: AB_hP4_186_b_a . . . . . . . . . . . . 433 13.3. MgNi2 Hexagonal Laves: AB2_hP24_194_ef_fgh
491
‡‡
α-CO and FeSi have the same AFLOW prototype label. They are
14. hP36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
generated by the same symmetry operations with different sets of pa-
rameters. 14.1. KAg(CN)2 : AB2CD2_hP36_163_h_i_bf_i . . . 366
hR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

816
 1. hR1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. mC6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1.1. β-Po∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . 380 2.1. Calaverite: AB2_mC6_12_a_i . . . . . . . . . . . . . . . 55
1.2. α-Hg∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . 388 3. mC8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. hR2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.1. Tenorite: AB_mC8_15_c_e . . . . . . . . . . . . . . . . . 83
2.1. CuPt: AB_hR2_166_a_b . . . . . . . . . . . . . . . . . . 376 4. mC10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.2. α-Ask : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . 378 4.1. Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]:
2.3. Rhombohedral Graphitek : A_hR2_166_c . . . . 392 A3BC_mC10_8_ab_a_a . . . . . . . . . . . . . . . . . . . . . 42
2.4. β-Ok : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . 398
5. mC12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. hR3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.1. Po: A_mC12_5_3c . . . . . . . . . . . . . . . . . . . . . . . . . 40
3.1. α-Sm: A_hR3_166_ac . . . . . . . . . . . . . . . . . . . . 384
6. mC14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4. hR4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6.1. Au5 Mn2 : A5B2_mC14_12_a2i_i . . . . . . . . . . . . 61
4.1. Caswellsilverite: ABC2_hR4_166_a_b_c . . . . 396
7. mC16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5. hR5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.1. AlCl3 : AB3_mC16_12_g_ij . . . . . . . . . . . . . . . . . 59
5.1. Hazelwoodite : A3B2_hR5_155_e_c . . . . . . . . 356
5.2. Bi2 Te3 : A2B3_hR5_166_c_ac . . . . . . . . . . . . . . 386 8. mC28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8.1. B2 Pd5 : A2B5_mC28_15_f_e2f . . . . . . . . . . . . . . 81
6. hR6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.1. Millerite: AB_hR6_160_b_b . . . . . . . . . . . . . . . 358 9. mC34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.2. Moissanite 9R: AB_hR6_160_3a_3a . . . . . . . . 360 9.1. β-Pu: A_mC34_12_ah3i2j . . . . . . . . . . . . . . . . . . 57
7. hR7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10. mC40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1. Mo2 B5 : A5B2_hR7_166_a2c_c . . . . . . . . . . . . .390 10.1. Esseneite: ABC6D2_mC40_15_e_e_3f_f . . . . . . 87
7.2. CaC6 : A6B_hR7_166_g_a . . . . . . . . . . . . . . . . . 407 11. mC48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8. hR8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11.1. Coesite: A2B_mC48_15_ae3f_2f . . . . . . . . . . . . 85
8.1. BiI3 : AB3_hR8_148_c_f . . . . . . . . . . . . . . . . . . 336 12. mC144 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8.2. AlF3 : AB3_hR8_155_c_de . . . . . . . . . . . . . . . . 354 12.1. Monoclinic Low Tridymite:
9. hR10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A2B_mC144_9_24a_12a . . . . . . . . . . . . . . . . . . . . 44
9.1. Ilmenite: AB3C_hR10_148_c_f_c . . . . . . . . . . 341 mP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.2. Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b 1. mP4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
362 1.1. High-Pressure Te: A_mP4_4_2a . . . . . . . . . . . . 38
9.3. Paraelectric LiNbO3 †† : ABC3_hR10_167_a_b_e 1.2. NiTi: AB_mP4_11_e_e . . . . . . . . . . . . . . . . . . . . . 49
409 2. mP10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.4. Calcite†† : ABC3_hR10_167_a_b_e . . . . . . . . . 411 2.1. KClO3 : ABC3_mP10_11_e_e_ef . . . . . . . . . . . . 51
9.5. Corundum: A2B3_hR10_167_c_e . . . . . . . . . . 413 3. mP12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10. hR12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.1. SiO2 : A2B_mP12_3_bc3e_2e . . . . . . . . . . . . . . . 36
10.1. α-B: A_hR12_166_2h . . . . . . . . . . . . . . . . . . . . . 394 3.2. Sylvanite: ABC4_mP12_13_e_a_2g . . . . . . . . . . 64
11. hR13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.3. Baddeleyite: A2B_mP12_14_2e_e . . . . . . . . . . . 71
11.1. Fe7 W6 µ-phase: A7B6_hR13_166_ah_3c . . . . 382 4. mP16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
12. hR16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.1. α-Pu: A_mP16_11_8e . . . . . . . . . . . . . . . . . . . . . . 53
12.1. Solid Cubane: AB_hR16_148_cf_cf . . . . . . . . 334 5. mP32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13. hR26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.1. β-Se: A_mP32_14_8e . . . . . . . . . . . . . . . . . . . . . . 73
13.1. PdAl: AB_hR26_148_b2f_a2f . . . . . . . . . . . . . . 338 6. mP64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.1. Se: A_mP64_14_16e . . . . . . . . . . . . . . . . . . . . . . . 76
14. hR105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
14.1. β-B: A_hR105_166_bc9h4i . . . . . . . . . . . . . . . . 400 7. mP84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
mC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.1. Monoclinic Phosphorus: A_mP84_13_21g . . . 66
1. mC4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . oC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1.1. α-O: A_mC4_12_i . . . . . . . . . . . . . . . . . . . . . . . . . 63 1. oC4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1.1. α-U: A_oC4_63_c . . . . . . . . . . . . . . . . . . . . . . . . 184
∗∗
β-Po and α-Hg have the same AFLOW prototype label. They are 2. oC8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
generated by the same symmetry operations with different sets of pa- 2.1. C2 CeNi: A2BC_oC8_38_e_a_b . . . . . . . . . . . . 110
rameters.
2.2. CrB: AB_oC8_63_c_c . . . . . . . . . . . . . . . . . . . . 182
k
α-As, rhombohedral graphite, and β-O have the same AFLOW pro-
totype label. They are generated by the same symmetry operations with
2.3. α-Ga§ : A_oC8_64_f . . . . . . . . . . . . . . . . . . . . . . 186
different sets of parameters.
††
Paraelectric LiNbO3 and calcite have the same AFLOW prototype §
α-Ga, black phosphorus, and molecular iodine have the same
label. They are generated by the same symmetry operations with differ- AFLOW prototype label. They are generated by the same symmetry
ent sets of parameters. operations with different sets of parameters.

817
 2.4. Black Phosphorus§ : A_oC8_64_f . . . . . . . . . . 191 4.3. β-TiCu3 : A3B_oP8_59_bf_a . . . . . . . . . . . . . . . 143
2.5. Molecular Iodine§ : A_oC8_64_f . . . . . . . . . . . 193 4.4. GeS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . 163
2.6. α-IrV: AB_oC8_65_j_g . . . . . . . . . . . . . . . . . . . 195 4.5. MnP‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . 165
2.7. Predicted CdPt3 : AB3_oC8_65_a_bf . . . . . . . . 199 4.6. α-Np: A_oP8_62_2c . . . . . . . . . . . . . . . . . . . . . . 172
3. oC12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.7. FeB‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . 174
3.1. HgBr2 : A2B_oC12_36_2a_a . . . . . . . . . . . . . . . 108 4.8. SnS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . 176
3.2. Au2 V: A2B_oC12_38_de_ab . . . . . . . . . . . . . . . 112 5. oP12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.3. ZrSi2 : A2B_oC12_63_2c_c . . . . . . . . . . . . . . . . 180 5.1. AlPS4 : ABC4_oP12_16_ag_cd_2u . . . . . . . . . . . 89
4. oC16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5.2. Naumannite: A2B_oP12_19_2a_a . . . . . . . . . . . 93
4.1. SrCuO2 : AB2C_oC16_63_c_2c_c . . . . . . . . . . 178 5.3. Co2 Si† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . 157
4.2. Ga3 Pt5 : A3B5_oC16_65_ah_bej . . . . . . . . . . . . 197 5.4. HgCl2 † : A2B_oP12_62_2c_c . . . . . . . . . . . . . . 159
5.5. Cotunnite† : A2B_oP12_62_2c_c . . . . . . . . . . . 161
5. oC20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
5.1. PtSn4 : AB4_oC20_41_a_2b . . . . . . . . . . . . . . . . 114 6. oP13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6. oC24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6.1. 1212C [YBa2 Cu3 O7−x ]:
6.1. Orthorhombic Tridymite: A2B_oC24_20_abc_c A2B3C7D_oP13_47_t_aq_eqrs_h . . . . . . . . . . . 123
95 7. oP16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.2. PdSn2 : AB2_oC24_41_2a_2b . . . . . . . . . . . . . . 116 7.1. BaS3 : AB3_oP16_18_ab_3c . . . . . . . . . . . . . . . . . 91
7. oC80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.2. Enargite: AB3C4_oP16_31_a_ab_2ab . . . . . . . 101
7.1. MgB2 C2 : A2B2C_oC80_64_efg_efg_df . . . . . 188 7.3. KCNS: ABCD_oP16_57_d_c_d_d . . . . . . . . . . 129
7.4. CdSb: AB_oP16_61_c_c . . . . . . . . . . . . . . . . . . 145
oF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. oF8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.5. Chalcostibite: AB2C_oP16_62_c_2c_c . . . . . . 155
7.6. Cementite: AB3_oP16_62_c_cd . . . . . . . . . . . . 167
1.1. TlF: AB_oF8_69_a_b . . . . . . . . . . . . . . . . . . . . . 201
1.2. γ-Pu: A_oF8_70_a . . . . . . . . . . . . . . . . . . . . . . . 203 8. oP20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2. oF24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8.1. Sb2 O3 : A3B2_oP20_56_ce_e . . . . . . . . . . . . . . 127
2.1. TiSi2 : A2B_oF24_70_e_a . . . . . . . . . . . . . . . . . .205 8.2. Stibnite: A3B2_oP20_62_3c_2c . . . . . . . . . . . . 149
8.3. CaTiO3 Pnma Perovskite:
3. oF72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . AB3C_oP20_62_c_cd_a . . . . . . . . . . . . . . . . . . . 151
3.1. GeS2 : AB2_oF72_43_ab_3b . . . . . . . . . . . . . . . 118 8.4. MgB4 : A4B_oP20_62_2cd_c . . . . . . . . . . . . . . . 153
4. oF128 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9. oP24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.1. α-S: A_oF128_70_4h . . . . . . . . . . . . . . . . . . . . . 207 9.1. Krennerite: AB2_oP24_28_acd_2c3d . . . . . . . . . 99
oI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9.2. Brookite: A2B_oP24_61_2c_c . . . . . . . . . . . . . 147
1. oI4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1.1. High-pressure GaAs: AB_oI4_44_a_b . . . . . . 121 10. oP32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10.1. AsK3 S4 : AB3C4_oP32_33_a_3a_4a . . . . . . . . .105
2. oI6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.1. ReSi2 : AB2_oI6_71_a_i . . . . . . . . . . . . . . . . . . . 210 11. oP40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.2. MoPt2 : AB2_oI6_71_a_g . . . . . . . . . . . . . . . . . . 211 11.1. C3 Cr7 : A3B7_oP40_62_cd_3c2d . . . . . . . . . . . 169
3. oI12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . tI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. tI2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.1. SiS2 : A2B_oI12_72_j_a . . . . . . . . . . . . . . . . . . . 213
1.1. In¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . 289
oP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.2. α-Pa¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . 305
1. oP2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1.1. High-Pressure CdTe: AB_oP2_25_b_a . . . . . . . 97 2. tI4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.1. Hypothetical BCT5 Si: A_tI4_139_e . . . . . . . 283
2. oP4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.2. β-Sn: A_tI4_141_a . . . . . . . . . . . . . . . . . . . . . . . 315
2.1. β0 -AuCd: AB_oP4_51_e_f . . . . . . . . . . . . . . . . . 125
2.2. Vulcanite: AB_oP4_59_a_b . . . . . . . . . . . . . . . . 139 3. tI6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3. oP6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.1. MoSi2 : AB2_tI6_139_a_e . . . . . . . . . . . . . . . . . 295
3.1. Hydrophilite∗ : AB2_oP6_58_a_g . . . . . . . . . . . 133 3.2. ThH2 : A2B_tI6_139_d_a . . . . . . . . . . . . . . . . . . 303
3.2. η-Fe2 C∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . 135 4. tI8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.3. Marcasite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . 137
‡
3.4. CNCl: ABC_oP6_59_a_a_a . . . . . . . . . . . . . . . . 141 GeS, MnP, FeB, and SnS have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets
4. oP8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . of parameters.
†
4.1. Modderite: AB_oP8_33_a_a . . . . . . . . . . . . . . . 103 Co2 Si, HgCl2 , and cotunnite have the same AFLOW prototype label.
4.2. TlF-II: AB_oP8_57_d_d . . . . . . . . . . . . . . . . . . . 131 They are generated by the same symmetry operations with different sets
of parameters.
∗
Hydrophilite, η-Fe2 C, and marcasite have the same AFLOW proto-
¶
In and α-Pa have the same AFLOW prototype label. They are gener-
type label. They are generated by the same symmetry operations with ated by the same symmetry operations with different sets of parameters.
different sets of parameters.

818
 4.1. Hypothetical Tetrahedrally Bonded Carbon with 5. tP7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4-Member Rings: A_tI8_139_h . . . . . . . . . . . . 291 5.1. HoCoGa5 : AB5C_tP7_123_b_ci_a . . . . . . . . . . 240
4.2. Al3 Ti: A3B_tI8_139_bd_a . . . . . . . . . . . . . . . . . 293 6. tP8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.3. NbP: AB_tI8_141_a_b . . . . . . . . . . . . . . . . . . . . 325 6.1. BaS3 : AB3_tP8_113_a_ce . . . . . . . . . . . . . . . . . 234
5. tI10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6.2. AsCuSiZr: ABCD_tP8_129_c_b_a_c . . . . . . . . 250
5.1. Ni4 Mo: AB4_tI10_87_a_h . . . . . . . . . . . . . . . . . 223 6.3. β-BeO: AB_tP8_136_g_f . . . . . . . . . . . . . . . . . . 270
5.2. Al4 Ba: A4B_tI10_139_de_a . . . . . . . . . . . . . . . 299 7. tP10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6. tI12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.1. Si2 U3 : A2B3_tP10_127_g_ah . . . . . . . . . . . . . . 248
6.1. BPO4 : AB4C_tI12_82_c_g_a . . . . . . . . . . . . . . 215 8. tP12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.2. Khatyrkite: A2B_tI12_140_h_a . . . . . . . . . . . . 307 8.1. α-Cristobalite: A2B_tP12_92_b_a . . . . . . . . . . 225
6.3. Anatase: A2B_tI12_141_e_a . . . . . . . . . . . . . . . 319 8.2. “ST12” of Si: A_tP12_96_ab . . . . . . . . . . . . . . 230
7. tI14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9. tP16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1. CdAl2 S4 : A2BC4_tI14_82_bc_a_g . . . . . . . . . . 217 9.1. PdS: AB_tP16_84_cej_k . . . . . . . . . . . . . . . . . . . 219
7.2. 0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce 9.2. Cl: A_tP16_138_j . . . . . . . . . . . . . . . . . . . . . . . . 279
285
10. tP30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8. tI16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.1. β-U: A_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . . . 267
8.1. Stannite: A2BC4D_tI16_121_d_a_i_b . . . . . . . 236 10.2. σ-CrFe: sigma_tP30_136_bf2ij . . . . . . . . . . . . . 274
8.2. Chalcopyrite: ABC2_tI16_122_a_b_d . . . . . . . 238
11. tP36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8.3. Al3 Zr: A3B_tI16_139_cde_e . . . . . . . . . . . . . . . 281
11.1. Keatite: A2B_tP36_96_3b_ab . . . . . . . . . . . . . . 227
8.4. SiU3 : AB3_tI16_140_b_ah . . . . . . . . . . . . . . . . . 309
8.5. SeTl: AB_tI16_140_ab_h . . . . . . . . . . . . . . . . . . 311 12. tP50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8.6. MoB: AB_tI16_141_e_e . . . . . . . . . . . . . . . . . . . 321 12.1. T-50 B: A_tP50_134_b2m2n . . . . . . . . . . . . . . . 264
9. tI18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9.1. Ti5 Te4 : A4B5_tI18_87_h_ah . . . . . . . . . . . . . . . 221
9.2. V4 Zn5 : A4B5_tI18_139_i_ah . . . . . . . . . . . . . . 297 Strukturbericht Designation Index
9.3. Pt8 Ti: A8B_tI18_139_hi_a . . . . . . . . . . . . . . . . . 301
10. tI24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . "40" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10.1. Zircon: A4BC_tI24_141_h_b_a . . . . . . . . . . . . . 313 1. NbP: AB_tI8_141_a_b . . . . . . . . . . . . . . . . . . . . . . . . . 325
10.2. Ga2 Hf: A2B_tI24_141_2e_e . . . . . . . . . . . . . . . 323 A1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
11. tI26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Face-Centered Cubic: A_cF4_225_a . . . . . . . . . . . . . 600
11.1. Mn12 Th: A12B_tI26_139_fij_a . . . . . . . . . . . . . 287 A2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
12. tI28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Body-Centered Cubic: A_cI2_229_a . . . . . . . . . . . . 625
12.1. Hausmannite: A3B4_tI28_141_ad_h . . . . . . . . 317 A3’ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13. tI80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. α-La: A_hP4_194_ac . . . . . . . . . . . . . . . . . . . . . . . . . . 461
13.1. β-In2 S3 : A2B3_tI80_141_ceh_3h . . . . . . . . . . . 327 A3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Hexagonal Close Packed: A_hP2_194_c . . . . . . . . . 489
14. tI96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
14.1. PPrS4 : ABC4_tI96_142_e_ab_2g . . . . . . . . . . . 329 A4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
tP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Diamond: A_cF8_227_a . . . . . . . . . . . . . . . . . . . . . . . 617
1. tP2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1.1. CuAu: AB_tP2_123_a_d . . . . . . . . . . . . . . . . . . 244 1. β-Sn: A_tI4_141_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 315
2. tP4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.1. CuTi3 : AB3_tP4_123_a_ce . . . . . . . . . . . . . . . . 242 1. In¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
2.2. CaCuO2 : ABC2_tP4_123_d_a_f . . . . . . . . . . . . 246 A7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.3. β-Np: A_tP4_129_ac . . . . . . . . . . . . . . . . . . . . . .252 1. α-Ask : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . 378
2.4. PbO: AB_tP4_129_a_c . . . . . . . . . . . . . . . . . . . . 258 A8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.5. γ-CuTi: AB_tP4_129_c_c . . . . . . . . . . . . . . . . . 260
1. γ-Se: A_hP3_152_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 350
2.6. PtS: AB_tP4_131_c_e . . . . . . . . . . . . . . . . . . . . . 262
2.7. γ-N: A_tP4_136_f . . . . . . . . . . . . . . . . . . . . . . . . 277 A9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Hexagonal Graphite: A_hP4_194_bc . . . . . . . . . . . . 473
3. tP5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
A10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
3.1. Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]:
A3BC_tP5_99_bc_a_b . . . . . . . . . . . . . . . . . . . . . 232 ¶
In and α-Pa have the same AFLOW prototype label. They are gener-
4. tP6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ated by the same symmetry operations with different sets of parameters.
4.1. Matlockite: ABC_tP6_129_c_a_c . . . . . . . . . . . 254
k
α-As, rhombohedral graphite, and β-O have the same AFLOW pro-
totype label. They are generated by the same symmetry operations with
4.2. Cu2 Sb: A2B_tP6_129_ac_c . . . . . . . . . . . . . . . . 256
different sets of parameters.
4.3. Rutile: A2B_tP6_136_f_a . . . . . . . . . . . . . . . . . 272

819
 1. α-Hg∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 388 1. Zincblende: AB_cF8_216_c_a . . . . . . . . . . . . . . . . . . 545
A11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-Ga§ : A_oC8_64_f . . . . . . . . . . . . . . . . . . . . . . . . . . . 186 1. Wurtzite: AB_hP4_186_b_b . . . . . . . . . . . . . . . . . . . . 427
A12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-Mn: A_cI58_217_ac2g . . . . . . . . . . . . . . . . . . . . . . . 549 1. Moissanite-4H SiC: AB_hP8_186_ab_ab . . . . . . . . . 425
A13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-Mn: A_cP20_213_cd . . . . . . . . . . . . . . . . . . . . . . . . . 533 1. Moissanite-6H SiC: AB_hP12_186_a2b_a2b . . . . . . 429
A14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Molecular Iodine§ : A_oC8_64_f . . . . . . . . . . . . . . . . 193 1. NiAs: AB_hP4_194_c_a . . . . . . . . . . . . . . . . . . . . . . . .495
A15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Cr3 Si: A3B_cP8_223_c_a . . . . . . . . . . . . . . . . . . . . . . 578 1. Ni2 In: AB2_hP6_194_c_ad . . . . . . . . . . . . . . . . . . . . . 485
A16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-S: A_oF128_70_4h . . . . . . . . . . . . . . . . . . . . . . . . . . 207 1. Cinnabar: AB_hP6_154_a_b . . . . . . . . . . . . . . . . . . . . 352
A17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Black Phosphorus§ : A_oC8_64_f . . . . . . . . . . . . . . . 191 1. PbO: AB_tP4_129_a_c . . . . . . . . . . . . . . . . . . . . . . . . . 258
A18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Cl: A_tP16_138_j . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 279 1. γ-CuTi: AB_tP4_129_c_c . . . . . . . . . . . . . . . . . . . . . . 260
A19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Po: A_mC12_5_3c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40 1. Original BN: AB_hP4_186_b_a . . . . . . . . . . . . . . . . . 433
A20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-U: A_oC4_63_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 184 1. Millerite: AB_hR6_160_b_b . . . . . . . . . . . . . . . . . . . . 358
Aa . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-Pa¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 305 1. GeS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 163
Ab . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-U: A_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . . . . . . . . 267 1. PtS: AB_tP4_131_c_e . . . . . . . . . . . . . . . . . . . . . . . . . . 262
Ac . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-Np: A_oP8_62_2c . . . . . . . . . . . . . . . . . . . . . . . . . . . 172 1. Covellite: AB_hP12_194_df_ce . . . . . . . . . . . . . . . . . 493
Ad . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-Np: A_tP4_129_ac . . . . . . . . . . . . . . . . . . . . . . . . . . .252 1. β0 -AuCd: AB_oP4_51_e_f . . . . . . . . . . . . . . . . . . . . . . 125
Af . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Simple Hexagonal Lattice: A_hP1_191_a . . . . . . . . 445 1. FeSi‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 509
Ag . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. T-50 B: A_tP50_134_b2m2n . . . . . . . . . . . . . . . . . . . . 264 1. α-CO‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 507
Ah . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-Po: A_cP1_221_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 567 1. TlF: AB_oF8_69_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 201
Ai . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-Po∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 380 1. Tenorite: AB_mC8_15_c_e . . . . . . . . . . . . . . . . . . . . . . 83
Ak . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Se: A_mP64_14_16e . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76 1. FeB‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 174
Al . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-Se: A_mP32_14_8e . . . . . . . . . . . . . . . . . . . . . . . . . . . 73 1. SnS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 176
B1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Rock Salt: AB_cF8_225_a_b . . . . . . . . . . . . . . . . . . . 604 1. MnP‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . 165
B2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. CsCl: AB_cP2_221_b_a . . . . . . . . . . . . . . . . . . . . . . . . 557 1. NaTl: AB_cF16_227_a_b . . . . . . . . . . . . . . . . . . . . . . . 610
B3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . B33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

β-Po and α-Hg have the same AFLOW prototype label. They are
∗∗ ‡
GeS, MnP, FeB, and SnS have the same AFLOW prototype label.
generated by the same symmetry operations with different sets of pa- They are generated by the same symmetry operations with different sets
rameters. of parameters.
§
α-Ga, black phosphorus, and molecular iodine have the same ‡‡
α-CO and FeSi have the same AFLOW prototype label. They are
AFLOW prototype label. They are generated by the same symmetry generated by the same symmetry operations with different sets of pa-
operations with different sets of parameters. rameters.

820
 1. CrB: AB_oC8_63_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 182 1. Marcasite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . 137
B34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . C19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. PdS: AB_tP16_84_cej_k . . . . . . . . . . . . . . . . . . . . . . . . 219 1. α-Sm: A_hR3_166_ac . . . . . . . . . . . . . . . . . . . . . . . . . 384
B35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . C21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. CoSn: AB_hP6_191_f_ad . . . . . . . . . . . . . . . . . . . . . . 453 1. Brookite: A2B_oP24_61_2c_c . . . . . . . . . . . . . . . . . . 147
B37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . C22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. SeTl: AB_tI16_140_ab_h . . . . . . . . . . . . . . . . . . . . . . . 311 1. Original Fe2 P: A2B_hP9_150_ef_bd . . . . . . . . . . . . . 343
Ba . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2. Revised Fe2 P: A2B_hP9_189_fg_bc . . . . . . . . . . . . . 439
1. CoU: AB_cI16_199_a_a . . . . . . . . . . . . . . . . . . . . . . . . 511 C23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Bb . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Cotunnite† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . 161
1. ζ-AgZn: A2B_hP9_147_g_ad . . . . . . . . . . . . . . . . . . . 332 C24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Be . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. HgBr2 : A2B_oC12_36_2a_a . . . . . . . . . . . . . . . . . . . . 108
1. CdSb: AB_oP16_61_c_c . . . . . . . . . . . . . . . . . . . . . . . 145 C25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Bg . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. HgCl2 † : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . 159
1. MoB: AB_tI16_141_e_e . . . . . . . . . . . . . . . . . . . . . . . . 321 C32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Bh . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Hexagonal ω: AB2_hP3_191_a_d . . . . . . . . . . . . . . . 449
1. Tungsten Carbide: AB_hP2_187_d_a . . . . . . . . . . . . 437 C33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Bi . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Bi2 Te3 : A2B3_hR5_166_c_ac . . . . . . . . . . . . . . . . . . . 386
1. AsTi: AB_hP8_194_ad_f . . . . . . . . . . . . . . . . . . . . . . . 455 C34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Bk . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Calaverite: AB2_mC6_12_a_i . . . . . . . . . . . . . . . . . . . . 55
1. BN: AB_hP4_194_c_d . . . . . . . . . . . . . . . . . . . . . . . . . 467 C35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Hydrophilite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . 133
1. Fluorite: AB2_cF12_225_a_c . . . . . . . . . . . . . . . . . . . 594
C36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C1b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. MgNi2 Hexagonal Laves: AB2_hP24_194_ef_fgh . 491
1. Half-Heusler: ABC_cF12_216_b_c_a . . . . . . . . . . . . 543
C37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Co2 Si† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . . 157
1. Pyrite: AB2_cP12_205_a_c . . . . . . . . . . . . . . . . . . . . . 525
C38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Cu2 Sb: A2B_tP6_129_ac_c . . . . . . . . . . . . . . . . . . . . . 256
1. Cuprite: A2B_cP6_224_b_a . . . . . . . . . . . . . . . . . . . . 583
C40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. CrSi2 : AB2_hP9_180_d_j . . . . . . . . . . . . . . . . . . . . . . 417
1. Rutile: A2B_tP6_136_f_a . . . . . . . . . . . . . . . . . . . . . . 272
C42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. SiS2 : A2B_oI12_72_j_a . . . . . . . . . . . . . . . . . . . . . . . . 213
1. Anatase: A2B_tI12_141_e_a . . . . . . . . . . . . . . . . . . . . 319
C43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Baddeleyite: A2B_mP12_14_2e_e . . . . . . . . . . . . . . . . 71
1. ω Phase: AB2_hP3_164_a_d . . . . . . . . . . . . . . . . . . . . 371
C44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
C7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Molybdenite: AB2_hP6_194_c_f . . . . . . . . . . . . . . . . 475 1. GeS2 : AB2_oF72_43_ab_3b . . . . . . . . . . . . . . . . . . . . 118
C8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . C46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-Quartz: A2B_hP9_180_j_c . . . . . . . . . . . . . . . . . . . .419 1. Krennerite: AB2_oP24_28_acd_2c3d . . . . . . . . . . . . . . 99
C9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . C49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Ideal β-Cristobalite: A2B_cF24_227_c_a . . . . . . . . . 606 1. ZrSi2 : A2B_oC12_63_2c_c . . . . . . . . . . . . . . . . . . . . . 180
C10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . C54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. β-Tridymite: A2B_hP12_194_cg_f . . . . . . . . . . . . . . .497 1. TiSi2 : A2B_oF24_70_e_a . . . . . . . . . . . . . . . . . . . . . . .205
C11b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Ca . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. MoSi2 : AB2_tI6_139_a_e . . . . . . . . . . . . . . . . . . . . . . 295 1. Mg2 Ni: A2B_hP18_180_fi_bd . . . . . . . . . . . . . . . . . . 415
C14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Ce . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. MgZn2 Hexagonal Laves: AB2_hP12_194_f_ah . . .479 1. PdSn2 : AB2_oC24_41_2a_2b . . . . . . . . . . . . . . . . . . . 116
C15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Ch . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Cu2 Mg Cubic Laves: A2B_cF24_227_d_a . . . . . . . . 615 ∗
Hydrophilite, η-Fe2 C, and marcasite have the same AFLOW proto-
C15b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . type label. They are generated by the same symmetry operations with
1. AuBe5 : AB5_cF24_216_a_ce . . . . . . . . . . . . . . . . . . . 541 different sets of parameters.
†
C16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Co2 Si, HgCl2 , and cotunnite have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets
1. Khatyrkite: A2B_tI12_140_h_a . . . . . . . . . . . . . . . . . 307
of parameters.
C18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

821
 1. Cu2 Te: A2B_hP6_191_h_e . . . . . . . . . . . . . . . . . . . . . 451 1. Stibnite: A3B2_oP20_62_3c_2c . . . . . . . . . . . . . . . . . 149
D02 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . D511 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Skutterudite: A3B_cI32_204_g_c . . . . . . . . . . . . . . . . 517 1. Sb2 O3 : A3B2_oP20_56_ce_e . . . . . . . . . . . . . . . . . . . 127
D03 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . D513 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. BiF3 : AB3_cF16_225_a_bc . . . . . . . . . . . . . . . . . . . . . 587 1. Al3 Ni2 : A3B2_hP5_164_ad_d . . . . . . . . . . . . . . . . . . . 369
D04 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . D5a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. CrCl3 : A3B_hP24_151_3c_2a . . . . . . . . . . . . . . . . . . . 345 1. Si2 U3 : A2B3_tP10_127_g_ah . . . . . . . . . . . . . . . . . . . 248
D05 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D5c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. BiI3 : AB3_hR8_148_c_f . . . . . . . . . . . . . . . . . . . . . . . 336
1. Pu2 C3 : A3B2_cI40_220_d_c . . . . . . . . . . . . . . . . . . . . 555
D09 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D5e . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. α-ReO3 : A3B_cP4_221_d_a . . . . . . . . . . . . . . . . . . . . 574
D011 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Hazelwoodite : A3B2_hR5_155_e_c . . . . . . . . . . . . . 356
1. Cementite: AB3_oP16_62_c_cd . . . . . . . . . . . . . . . . . 167 D84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D014 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Cr23 C6 : A6B23_cF116_225_e_acfh . . . . . . . . . . . . . . 596
1. AlF3 : AB3_hR8_155_c_de . . . . . . . . . . . . . . . . . . . . . 354 D85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D015 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Fe7 W6 µ-phase: A7B6_hR13_166_ah_3c . . . . . . . . . 382
1. AlCl3 : AB3_mC16_12_g_ij . . . . . . . . . . . . . . . . . . . . . . 59 D8b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D017 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. σ-CrFe: sigma_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . 274
1. BaS3 : AB3_tP8_113_a_ce . . . . . . . . . . . . . . . . . . . . . . 234 D8h . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D018 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. W2 B5 : A5B2_hP14_194_abdf_f . . . . . . . . . . . . . . . . . 477
1. Na3 As: AB3_hP8_194_c_bf . . . . . . . . . . . . . . . . . . . . 463 D8i . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D019 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. Mo2 B5 : A5B2_hR7_166_a2c_c . . . . . . . . . . . . . . . . . .390
1. Ni3 Sn: A3B_hP8_194_h_c . . . . . . . . . . . . . . . . . . . . . . 471 D101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D022 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. C3 Cr7 : A3B7_oP40_62_cd_3c2d . . . . . . . . . . . . . . . . 169
1. Al3 Ti: A3B_tI8_139_bd_a . . . . . . . . . . . . . . . . . . . . . . 293
E01 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D023 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Matlockite: ABC_tP6_129_c_a_c . . . . . . . . . . . . . . . . 254
1. Al3 Zr: A3B_tI16_139_cde_e . . . . . . . . . . . . . . . . . . . . 281
E11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D0a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Chalcopyrite: ABC2_tI16_122_a_b_d . . . . . . . . . . . . 238
1. β-TiCu3 : A3B_oP8_59_bf_a . . . . . . . . . . . . . . . . . . . . 143
D0c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E1b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. SiU3 : AB3_tI16_140_b_ah . . . . . . . . . . . . . . . . . . . . . . 309 1. Sylvanite: ABC4_mP12_13_e_a_2g . . . . . . . . . . . . . . . 64
D1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Ammonia: A3B_cP16_198_b_a . . . . . . . . . . . . . . . . . 503 1. Cubic Perovskite: AB3C_cP5_221_a_c_b . . . . . . . . 561
D13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Al4 Ba: A4B_tI10_139_de_a . . . . . . . . . . . . . . . . . . . . 299 1. CdAl2 S4 : A2BC4_tI14_82_bc_a_g . . . . . . . . . . . . . . . 217
D1a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Ni4 Mo: AB4_tI10_87_a_h . . . . . . . . . . . . . . . . . . . . . . 223 1. Fe3 W3 C: AB3C3_cF112_227_c_de_f . . . . . . . . . . . . 623
D1c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. PtSn4 : AB4_oC20_41_a_2b . . . . . . . . . . . . . . . . . . . . . 114 1. Al5 C3 N: A5B3C_hP18_186_2a3b_2ab_b . . . . . . . . . 431
D21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . F01 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. CaB6 : A6B_cP7_221_f_a . . . . . . . . . . . . . . . . . . . . . . . 576 1. Ullmanite: ABC_cP12_198_a_a_a . . . . . . . . . . . . . . . 501
D2b . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . F51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. Mn12 Th: A12B_tI26_139_fij_a . . . . . . . . . . . . . . . . . . 287
1. Caswellsilverite: ABC2_hR4_166_a_b_c . . . . . . . . . 396
D2d . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
F56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. CaCu5 : AB5_hP6_191_a_cg . . . . . . . . . . . . . . . . . . . . 443
1. Chalcostibite: AB2C_oP16_62_c_2c_c . . . . . . . . . . . 155
D2e . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
1. BaHg11 : AB11_cP36_221_c_agij . . . . . . . . . . . . . . . . 569 F59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D2 f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. KCNS: ABCD_oP16_57_d_c_d_d . . . . . . . . . . . . . . . 129
1. UB12 : A12B_cF52_225_i_a . . . . . . . . . . . . . . . . . . . . . 592 F510 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. KAg(CN)2 : AB2CD2_hP36_163_h_i_bf_i . . . . . . . . 366
1. Corundum: A2B3_hR10_167_c_e . . . . . . . . . . . . . . . 413 G06 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1. KClO3 : ABC3_mP10_11_e_e_ef . . . . . . . . . . . . . . . . . 51
1. Bixbyite: AB3C6_cI80_206_a_d_e . . . . . . . . . . . . . . 527 G01 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
D58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

822
 1. Calcite†† : ABC3_hR10_167_a_b_e . . . . . . . . . . . . . . 411 20. Naumannite: A2B_oP12_19_2a_a . . . . . . . . . . . . . . . . 93
H07 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21. Orthorhombic Tridymite: A2B_oC24_20_abc_c . . . . 95
1. BPO4 : AB4C_tI12_82_c_g_a . . . . . . . . . . . . . . . . . . . 215 22. High-Pressure CdTe: AB_oP2_25_b_a . . . . . . . . . . . . 97
H11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23. Modderite: AB_oP8_33_a_a . . . . . . . . . . . . . . . . . . . . 103
1. Spinel: A2BC4_cF56_227_d_a_e . . . . . . . . . . . . . . . . 619 24. AsK3 S4 : AB3C4_oP32_33_a_3a_4a . . . . . . . . . . . . . .105
H24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25. C2 CeNi: A2BC_oC8_38_e_a_b . . . . . . . . . . . . . . . . . 110
1. Sulvanite: A3B4C_cP8_215_d_e_a . . . . . . . . . . . . . . 535 26. Au2 V: A2B_oC12_38_de_ab . . . . . . . . . . . . . . . . . . . . 112
H25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27. High-pressure GaAs: AB_oI4_44_a_b . . . . . . . . . . . 121
1. Enargite: AB3C4_oP16_31_a_ab_2ab . . . . . . . . . . . . 101 28. 1212C [YBa2 Cu3 O7−x ]:
H26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . A2B3C7D_oP13_47_t_aq_eqrs_h . . . . . . . . . . . . . . . . 123
1. Stannite: A2BC4D_tI16_121_d_a_i_b . . . . . . . . . . . . 236 29. TlF-II: AB_oP8_57_d_d . . . . . . . . . . . . . . . . . . . . . . . . 131
L10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30. η-Fe2 C∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . . . . 135
1. CuAu: AB_tP2_123_a_d . . . . . . . . . . . . . . . . . . . . . . . 244 31. Vulcanite: AB_oP4_59_a_b . . . . . . . . . . . . . . . . . . . . . 139
L11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32. CNCl: ABC_oP6_59_a_a_a . . . . . . . . . . . . . . . . . . . . . 141
1. CuPt: AB_hR2_166_a_b . . . . . . . . . . . . . . . . . . . . . . . 376 33. CaTiO3 Pnma Perovskite: AB3C_oP20_62_c_cd_a 151
L12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34. MgB4 : A4B_oP20_62_2cd_c . . . . . . . . . . . . . . . . . . . . 153
1. Cu3 Au: AB3_cP4_221_a_c . . . . . . . . . . . . . . . . . . . . . 565 35. SrCuO2 : AB2C_oC16_63_c_2c_c . . . . . . . . . . . . . . . 178
L13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
36. MgB2 C2 : A2B2C_oC80_64_efg_efg_df . . . . . . . . . . 188
1. Predicted CdPt3 : AB3_oC8_65_a_bf . . . . . . . . . . . . . 199
37. α-IrV: AB_oC8_65_j_g . . . . . . . . . . . . . . . . . . . . . . . . 195
L21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
38. Ga3 Pt5 : A3B5_oC16_65_ah_bej . . . . . . . . . . . . . . . . . 197
1. Heusler: AB2C_cF16_225_a_c_b . . . . . . . . . . . . . . . . 598
39. γ-Pu: A_oF8_70_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203
L22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
40. ReSi2 : AB2_oI6_71_a_i . . . . . . . . . . . . . . . . . . . . . . . . 210
1. Sb2 Tl7 : A2B7_cI54_229_e_afh . . . . . . . . . . . . . . . . . . 631
41. MoPt2 : AB2_oI6_71_a_g . . . . . . . . . . . . . . . . . . . . . . . 211
L60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
42. Ti5 Te4 : A4B5_tI18_87_h_ah . . . . . . . . . . . . . . . . . . . . 221
1. CuTi3 : AB3_tP4_123_a_ce . . . . . . . . . . . . . . . . . . . . . 242
43. α-Cristobalite: A2B_tP12_92_b_a . . . . . . . . . . . . . . . 225
L’2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
44. Keatite: A2B_tP36_96_3b_ab . . . . . . . . . . . . . . . . . . . 227
1. ThH2 : A2B_tI6_139_d_a . . . . . . . . . . . . . . . . . . . . . . . 303
None . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45. “ST12” of Si: A_tP12_96_ab . . . . . . . . . . . . . . . . . . . 230
1. FeS2 : AB2_aP12_1_4a_8a . . . . . . . . . . . . . . . . . . . . . . . 28 46. Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]:
A3BC_tP5_99_bc_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 232
2. AsKSe2 : ABC2_aP16_1_4a_4a_8a . . . . . . . . . . . . . . . . 30
47. HoCoGa5 : AB5C_tP7_123_b_ci_a . . . . . . . . . . . . . . . 240
3. P2 I4 : A2B_aP6_2_2i_i . . . . . . . . . . . . . . . . . . . . . . . . . . 32
48. CaCuO2 : ABC2_tP4_123_d_a_f . . . . . . . . . . . . . . . . . 246
4. Cf: A_aP4_2_aci . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
49. AsCuSiZr: ABCD_tP8_129_c_b_a_c . . . . . . . . . . . . . 250
5. SiO2 : A2B_mP12_3_bc3e_2e . . . . . . . . . . . . . . . . . . . . 36
50. β-BeO: AB_tP8_136_g_f . . . . . . . . . . . . . . . . . . . . . . . 270
6. High-Pressure Te: A_mP4_4_2a . . . . . . . . . . . . . . . . . 38
51. γ-N: A_tP4_136_f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 277
7. Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]:
A3BC_mC10_8_ab_a_a . . . . . . . . . . . . . . . . . . . . . . . . . . 42 52. Hypothetical BCT5 Si: A_tI4_139_e . . . . . . . . . . . . 283
8. Monoclinic Low Tridymite: 53. 0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce . . 285
A2B_mC144_9_24a_12a . . . . . . . . . . . . . . . . . . . . . . . . . 44 54. Hypothetical Tetrahedrally Bonded Carbon with 4-
9. NiTi: AB_mP4_11_e_e . . . . . . . . . . . . . . . . . . . . . . . . . . 49 Member Rings: A_tI8_139_h . . . . . . . . . . . . . . . . . . . 291
10. α-Pu: A_mP16_11_8e . . . . . . . . . . . . . . . . . . . . . . . . . . . 53 55. V4 Zn5 : A4B5_tI18_139_i_ah . . . . . . . . . . . . . . . . . . . 297
11. β-Pu: A_mC34_12_ah3i2j . . . . . . . . . . . . . . . . . . . . . . . 57 56. Pt8 Ti: A8B_tI18_139_hi_a . . . . . . . . . . . . . . . . . . . . . . 301
12. Au5 Mn2 : A5B2_mC14_12_a2i_i . . . . . . . . . . . . . . . . . 61 57. Zircon: A4BC_tI24_141_h_b_a . . . . . . . . . . . . . . . . . . 313
13. α-O: A_mC4_12_i . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63 58. Hausmannite: A3B4_tI28_141_ad_h . . . . . . . . . . . . . 317
14. Monoclinic Phosphorus: A_mP84_13_21g . . . . . . . . 66 59. Ga2 Hf: A2B_tI24_141_2e_e . . . . . . . . . . . . . . . . . . . . 323
15. B2 Pd5 : A2B5_mC28_15_f_e2f . . . . . . . . . . . . . . . . . . . 81 60. β-In2 S3 : A2B3_tI80_141_ceh_3h . . . . . . . . . . . . . . . . 327
16. Coesite: A2B_mC48_15_ae3f_2f . . . . . . . . . . . . . . . . . 85 61. PPrS4 : ABC4_tI96_142_e_ab_2g . . . . . . . . . . . . . . . . 329
17. Esseneite: ABC6D2_mC40_15_e_e_3f_f . . . . . . . . . . . 87 62. Solid Cubane: AB_hR16_148_cf_cf . . . . . . . . . . . . . 334
18. AlPS4 : ABC4_oP12_16_ag_cd_2u . . . . . . . . . . . . . . . . 89 63. PdAl: AB_hR26_148_b2f_a2f . . . . . . . . . . . . . . . . . . . 338
19. BaS3 : AB3_oP16_18_ab_3c . . . . . . . . . . . . . . . . . . . . . . 91 64. Ilmenite: AB3C_hR10_148_c_f_c . . . . . . . . . . . . . . . 341
65. α-Quartz: A2B_hP9_152_c_a . . . . . . . . . . . . . . . . . . . 348
††
Paraelectric LiNbO3 and calcite have the same AFLOW prototype 66. Moissanite 9R: AB_hR6_160_3a_3a . . . . . . . . . . . . . 360
label. They are generated by the same symmetry operations with differ- 67. Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b . . . 362
ent sets of parameters.
68. β-V2 N: AB2_hP9_162_ad_k . . . . . . . . . . . . . . . . . . . . 364

823
 69. H3 Ho: A3B_hP24_165_adg_f . . . . . . . . . . . . . . . . . . . 373 Duplicate AFLOW Label Index
70. Rhombohedral Graphitek : A_hR2_166_c . . . . . . . . . 392
AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
71. α-B: A_hR12_166_2h . . . . . . . . . . . . . . . . . . . . . . . . . . 394
1. Hydrophilite . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
72. β-Ok : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 398
2. η-Fe2 C . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
73. β-B: A_hR105_166_bc9h4i . . . . . . . . . . . . . . . . . . . . . 400
3. Marcasite . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137
74. CaC6 : A6B_hR7_166_g_a . . . . . . . . . . . . . . . . . . . . . . 407
A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
75. Paraelectric LiNbO3 †† : ABC3_hR10_167_a_b_e . . 409
1. Co2 Si . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157
76. Bainite: AB3_hP8_182_c_g . . . . . . . . . . . . . . . . . . . . . 421
2. HgCl2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 159
77. Buckled Graphite: A_hP4_186_ab . . . . . . . . . . . . . . .423
3. Cotunnite . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161
78. BaPtSb: ABC_hP3_187_a_d_f . . . . . . . . . . . . . . . . . . 435
AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
79. AlB4 Mg: AB4C_hP6_191_a_h_b . . . . . . . . . . . . . . . . 441
1. GeS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163
80. Li3 N: A3B_hP4_191_bc_a . . . . . . . . . . . . . . . . . . . . . . 447
2. MnP . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165
81. Hypothetical Tetrahedrally Bonded Carbon with 3-
3. FeB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 174
Member Rings: A_hP6_194_h . . . . . . . . . . . . . . . . . . 457
4. SnS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 176
82. CMo: AB_hP12_194_af_bf . . . . . . . . . . . . . . . . . . . . . 459
A_oC8_64_f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
83. CaIn2 : AB2_hP6_194_b_f . . . . . . . . . . . . . . . . . . . . . . 465
1. α-Ga . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 186
84. AlCCr2 : ABC2_hP8_194_d_a_f . . . . . . . . . . . . . . . . . 469
2. Black Phosphorus . . . . . . . . . . . . . . . . . . . . . . . . . . . . 191
85. LiBC: ABC_hP6_194_c_d_a . . . . . . . . . . . . . . . . . . . . 481
3. Molecular Iodine . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 193
86. Lonsdaleite: A_hP4_194_f . . . . . . . . . . . . . . . . . . . . . 483
A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
87. AlN3 Ti4 : AB3C4_hP16_194_c_af_ef . . . . . . . . . . . . . 487
1. In . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 289
88. Ga4 Ni: A4B_cI40_197_cde_c . . . . . . . . . . . . . . . . . . . 499
2. α-Pa . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 305
89. α-N: A_cP8_198_2a . . . . . . . . . . . . . . . . . . . . . . . . . . . 505
A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
90. Bergman [Mg32 (Al,Zn)49 ]:
AB32C48_cI162_204_a_2efg_2gh . . . . . . . . . . . . . . . . 513 1. α-As . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 378
91. Al12 W: A12B_cI26_204_g_a . . . . . . . . . . . . . . . . . . . . 519 2. Rhombohedral Graphite . . . . . . . . . . . . . . . . . . . . . . . 392
92. α-N: A_cP8_205_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . 521 3. β-O . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 398
93. SC16: AB_cP16_205_c_c . . . . . . . . . . . . . . . . . . . . . . 523 A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
94. BC8: A_cI16_206_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 531 1. β-Po . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 380
95. Fe4 C: AB4_cP5_215_a_e . . . . . . . . . . . . . . . . . . . . . . . 537 2. α-Hg . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 388
96. Cubic Lazarevićite: AB3C4_cP8_215_a_c_e . . . . . . 539 ABC3_hR10_167_a_b_e . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
97. SiF4 : A4B_cI10_217_c_a . . . . . . . . . . . . . . . . . . . . . . . 547 1. Paraelectric LiNbO3 . . . . . . . . . . . . . . . . . . . . . . . . . . 409
98. γ-Brass: A5B8_cI52_217_ce_cg . . . . . . . . . . . . . . . . . 551 2. Calcite . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 411
99. High-Pressure cI16 Li: A_cI16_220_c . . . . . . . . . . . 553 AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
100. NbO: AB_cP6_221_c_d . . . . . . . . . . . . . . . . . . . . . . . . 559 1. α-CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 507
101. Model of Austenite: 2. FeSi . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 509
AB27CD3_cP32_221_a_dij_b_c . . . . . . . . . . . . . . . . . 563
102. Model of Ferrite: AB11CD3_cP16_221_a_dg_b_c . 572 CIF Index
103. Si46 Clathrate: A_cP46_223_dik . . . . . . . . . . . . . . . . 580 1. “ST12” of Si: A_tP12_96_ab . . . . . . . . . . . . . . . . . . . 687
104. Ca7 Ge: A7B_cF32_225_bd_a . . . . . . . . . . . . . . . . . . . 585 2. α-Ask : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . 723
105. Model of Ferrite: A9B16C7_cF128_225_acd_2f_be 589 3. α-B: A_hR12_166_2h . . . . . . . . . . . . . . . . . . . . . . . . . . 727
106. Model of Austenite: AB18C8_cF108_225_a_eh_f . 602 4. α-CO‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 756
107. NiTi2 : AB2_cF96_227_e_cf . . . . . . . . . . . . . . . . . . . . .608 5. α-Cristobalite: A2B_tP12_92_b_a . . . . . . . . . . . . . . . 686
108. Si34 Clathrate: A_cF136_227_aeg . . . . . . . . . . . . . . . 612 6. α-Ga§ : A_oC8_64_f . . . . . . . . . . . . . . . . . . . . . . . . . . . 677
109. CTi2 : AB2_cF48_227_c_e . . . . . . . . . . . . . . . . . . . . . . 621
110. High-Pressure H3 S: A3B_cI8_229_b_a . . . . . . . . . . 627
k
α-As, rhombohedral graphite, and β-O have the same AFLOW pro-
totype label. They are generated by the same symmetry operations with
111. Pt3 O4 : A4B3_cI14_229_c_b . . . . . . . . . . . . . . . . . . . . 629 different sets of parameters.
112. Model of Austenite: AB12C3_cI32_229_a_h_b . . . 633 ‡‡
α-CO and FeSi have the same AFLOW prototype label. They are
113. Model of Ferrite: AB4C3_cI16_229_a_c_b . . . . . . . 635 generated by the same symmetry operations with different sets of pa-
rameters.
114. Ga4 Ni3 : A4B3_cI112_230_af_g . . . . . . . . . . . . . . . . . 637 §
α-Ga, black phosphorus, and molecular iodine have the same
AFLOW prototype label. They are generated by the same symmetry
operations with different sets of parameters.

824
 7. α-Hg∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 726 50. Al12 W: A12B_cI26_204_g_a . . . . . . . . . . . . . . . . . . . . 759
8. α-IrV: AB_oC8_65_j_g . . . . . . . . . . . . . . . . . . . . . . . . 679 51. Al3 Ni2 : A3B2_hP5_164_ad_d . . . . . . . . . . . . . . . . . . . 721
9. α-La: A_hP4_194_ac . . . . . . . . . . . . . . . . . . . . . . . . . . 744 52. Al3 Ti: A3B_tI8_139_bd_a . . . . . . . . . . . . . . . . . . . . . . 702
10. α-Mn: A_cI58_217_ac2g . . . . . . . . . . . . . . . . . . . . . . . 768 53. Al3 Zr: A3B_tI16_139_cde_e . . . . . . . . . . . . . . . . . . . . 699
11. α-N: A_cP8_198_2a . . . . . . . . . . . . . . . . . . . . . . . . . . . 755 54. Al4 Ba: A4B_tI10_139_de_a . . . . . . . . . . . . . . . . . . . . 704
12. α-N: A_cP8_205_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760 55. Al5 C3 N: A5B3C_hP18_186_2a3b_2ab_b . . . . . . . . . 736
13. α-Np: A_oP8_62_2c . . . . . . . . . . . . . . . . . . . . . . . . . . . 673 56. AlB4 Mg: AB4C_hP6_191_a_h_b . . . . . . . . . . . . . . . . 739
14. α-O: A_mC4_12_i . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 648 57. AlCCr2 : ABC2_hP8_194_d_a_f . . . . . . . . . . . . . . . . . 746
15. α-Pa¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 705 58. AlCl3 : AB3_mC16_12_g_ij . . . . . . . . . . . . . . . . . . . . . 648
16. α-Po: A_cP1_221_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 774 59. AlF3 : AB3_hR8_155_c_de . . . . . . . . . . . . . . . . . . . . . 718
17. α-Pu: A_mP16_11_8e . . . . . . . . . . . . . . . . . . . . . . . . . . 646 60. AlN3 Ti4 : AB3C4_hP16_194_c_af_ef . . . . . . . . . . . . . 751
18. α-Quartz: A2B_hP9_152_c_a . . . . . . . . . . . . . . . . . . . 716 61. AlPS4 : ABC4_oP12_16_ag_cd_2u . . . . . . . . . . . . . . . 654
19. α-ReO3 : A3B_cP4_221_d_a . . . . . . . . . . . . . . . . . . . . 776 62. Ammonia: A3B_cP16_198_b_a . . . . . . . . . . . . . . . . . 755
20. α-S: A_oF128_70_4h . . . . . . . . . . . . . . . . . . . . . . . . . . 682 63. Anatase: A2B_tI12_141_e_a . . . . . . . . . . . . . . . . . . . . 709
21. α-Sm: A_hR3_166_ac . . . . . . . . . . . . . . . . . . . . . . . . . 725 64. AsCuSiZr: ABCD_tP8_129_c_b_a_c . . . . . . . . . . . . . 692
22. α-U: A_oC4_63_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 676 65. AsK3 S4 : AB3C4_oP32_33_a_3a_4a . . . . . . . . . . . . . .658
23. β-B: A_hR105_166_bc9h4i . . . . . . . . . . . . . . . . . . . . . 729 66. AsKSe2 : ABC2_aP16_1_4a_4a_8a . . . . . . . . . . . . . . . 641
24. β-BeO: AB_tP8_136_g_f . . . . . . . . . . . . . . . . . . . . . . . 696 67. AsTi: AB_hP8_194_ad_f . . . . . . . . . . . . . . . . . . . . . . . 742
25. β-In2 S3 : A2B3_tI80_141_ceh_3h . . . . . . . . . . . . . . . . 711 68. Au2 V: A2B_oC12_38_de_ab . . . . . . . . . . . . . . . . . . . . 659
26. β-Mn: A_cP20_213_cd . . . . . . . . . . . . . . . . . . . . . . . . . 763 69. Au5 Mn2 : A5B2_mC14_12_a2i_i . . . . . . . . . . . . . . . . 648
27. β-Np: A_tP4_129_ac . . . . . . . . . . . . . . . . . . . . . . . . . . .692 70. AuBe5 : AB5_cF24_216_a_ce . . . . . . . . . . . . . . . . . . . 765
28. β-Ok : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 729 71. B2 Pd5 : A2B5_mC28_15_f_e2f . . . . . . . . . . . . . . . . . . 652
29. β-Po∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 724 72. BC8: A_cI16_206_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 762
30. β-Pu: A_mC34_12_ah3i2j . . . . . . . . . . . . . . . . . . . . . . 647 73. BN: AB_hP4_194_c_d . . . . . . . . . . . . . . . . . . . . . . . . . 746
31. β-Quartz: A2B_hP9_180_j_c . . . . . . . . . . . . . . . . . . . .734 74. BPO4 : AB4C_tI12_82_c_g_a . . . . . . . . . . . . . . . . . . . 684
32. β-Se: A_mP32_14_8e . . . . . . . . . . . . . . . . . . . . . . . . . . 651 75. BaHg11 : AB11_cP36_221_c_agij . . . . . . . . . . . . . . . . 774
33. β-Sn: A_tI4_141_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 708 76. BaPtSb: ABC_hP3_187_a_d_f . . . . . . . . . . . . . . . . . . 737
34. β-TiCu3 : A3B_oP8_59_bf_a . . . . . . . . . . . . . . . . . . . . 666 77. BaS3 : AB3_oP16_18_ab_3c . . . . . . . . . . . . . . . . . . . . 655
35. β-Tridymite: A2B_hP12_194_cg_f . . . . . . . . . . . . . . .753 78. BaS3 : AB3_tP8_113_a_ce . . . . . . . . . . . . . . . . . . . . . . 688
36. β-U: A_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . . . . . . . . 696 79. Baddeleyite: A2B_mP12_14_2e_e . . . . . . . . . . . . . . . 650
80. Bainite: AB3_hP8_182_c_g . . . . . . . . . . . . . . . . . . . . . 734
37. β-V2 N: AB2_hP9_162_ad_k . . . . . . . . . . . . . . . . . . . . 720
81. Bergman [Mg32 (Al,Zn)49 ]:
38. β0 -AuCd: AB_oP4_51_e_f . . . . . . . . . . . . . . . . . . . . . . 662
AB32C48_cI162_204_a_2efg_2gh . . . . . . . . . . . . . . . . 757
39. η-Fe2 C∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . . . . 665
82. Bi2 Te3 : A2B3_hR5_166_c_ac . . . . . . . . . . . . . . . . . . . 725
40. γ-Brass: A5B8_cI52_217_ce_cg . . . . . . . . . . . . . . . . . 769
83. BiF3 : AB3_cF16_225_a_bc . . . . . . . . . . . . . . . . . . . . . 780
41. γ-CuTi: AB_tP4_129_c_c . . . . . . . . . . . . . . . . . . . . . . 694
84. BiI3 : AB3_hR8_148_c_f . . . . . . . . . . . . . . . . . . . . . . . 714
42. γ-N: A_tP4_136_f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 698
85. Bixbyite: AB3C6_cI80_206_a_d_e . . . . . . . . . . . . . . 761
43. γ-Pu: A_oF8_70_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 680
86. Black Phosphorus§ : A_oC8_64_f . . . . . . . . . . . . . . . 678
44. γ-Se: A_hP3_152_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 717
87. Body-Centered Cubic: A_cI2_229_a . . . . . . . . . . . . 805
45. ω Phase: AB2_hP3_164_a_d . . . . . . . . . . . . . . . . . . . . 722
88. Brookite: A2B_oP24_61_2c_c . . . . . . . . . . . . . . . . . . 667
46. σ-CrFe: sigma_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . 697
89. Buckled Graphite: A_hP4_186_ab . . . . . . . . . . . . . . .735
47. ζ-AgZn: A2B_hP9_147_g_ad . . . . . . . . . . . . . . . . . . . 713
90. C2 CeNi: A2BC_oC8_38_e_a_b . . . . . . . . . . . . . . . . . 659
48. 0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce . . 700
91. C3 Cr7 : A3B7_oP40_62_cd_3c2d . . . . . . . . . . . . . . . . 673
49. 1212C [YBa2 Cu3 O7−x ]:
92. CMo: AB_hP12_194_af_bf . . . . . . . . . . . . . . . . . . . . . 743
A2B3C7D_oP13_47_t_aq_eqrs_h . . . . . . . . . . . . . . . . 662
93. CNCl: ABC_oP6_59_a_a_a . . . . . . . . . . . . . . . . . . . . . 666
∗∗
β-Po and α-Hg have the same AFLOW prototype label. They are 94. CTi2 : AB2_cF48_227_c_e . . . . . . . . . . . . . . . . . . . . . . 802
generated by the same symmetry operations with different sets of pa- 95. Ca7 Ge: A7B_cF32_225_bd_a . . . . . . . . . . . . . . . . . . . 779
rameters. 96. CaB6 : A6B_cP7_221_f_a . . . . . . . . . . . . . . . . . . . . . . . 776
¶
In and α-Pa have the same AFLOW prototype label. They are gener-
ated by the same symmetry operations with different sets of parameters. 97. CaC6 : A6B_hR7_166_g_a . . . . . . . . . . . . . . . . . . . . . . 730
∗
Hydrophilite, η-Fe2 C, and marcasite have the same AFLOW proto- 98. CaCu5 : AB5_hP6_191_a_cg . . . . . . . . . . . . . . . . . . . . 739
type label. They are generated by the same symmetry operations with 99. CaCuO2 : ABC2_tP4_123_d_a_f . . . . . . . . . . . . . . . . . 691
different sets of parameters.
100. CaIn2 : AB2_hP6_194_b_f . . . . . . . . . . . . . . . . . . . . . . 745

825
101. CaTiO3 Pnma Perovskite: AB3C_oP20_62_c_cd_a 668 144. FeS2 : AB2_aP12_1_4a_8a . . . . . . . . . . . . . . . . . . . . . . 641
102. Calaverite: AB2_mC6_12_a_i . . . . . . . . . . . . . . . . . . . 647 145. FeSi‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 756
103. Calcite†† : ABC3_hR10_167_a_b_e . . . . . . . . . . . . . . 731 146. Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b . . . 720
104. Caswellsilverite: ABC2_hR4_166_a_b_c . . . . . . . . . 728 147. Fluorite: AB2_cF12_225_a_c . . . . . . . . . . . . . . . . . . . 785
105. CdAl2 S4 : A2BC4_tI14_82_bc_a_g . . . . . . . . . . . . . . . 684 148. Ga2 Hf: A2B_tI24_141_2e_e . . . . . . . . . . . . . . . . . . . . 710
106. CdSb: AB_oP16_61_c_c . . . . . . . . . . . . . . . . . . . . . . . 667 149. Ga3 Pt5 : A3B5_oC16_65_ah_bej . . . . . . . . . . . . . . . . . 679
107. Cementite: AB3_oP16_62_c_cd . . . . . . . . . . . . . . . . . 672 150. Ga4 Ni: A4B_cI40_197_cde_c . . . . . . . . . . . . . . . . . . . 754
108. Cf: A_aP4_2_aci . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 642 151. Ga4 Ni3 : A4B3_cI112_230_af_g . . . . . . . . . . . . . . . . . 810
109. Chalcopyrite: ABC2_tI16_122_a_b_d . . . . . . . . . . . . 689 152. GeS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 671
110. Chalcostibite: AB2C_oP16_62_c_2c_c . . . . . . . . . . . 669 153. GeS2 : AB2_oF72_43_ab_3b . . . . . . . . . . . . . . . . . . . . 661
111. Cinnabar: AB_hP6_154_a_b . . . . . . . . . . . . . . . . . . . . 717 154. H3 Ho: A3B_hP24_165_adg_f . . . . . . . . . . . . . . . . . . . 722
112. Cl: A_tP16_138_j . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 698 155. Half-Heusler: ABC_cF12_216_b_c_a . . . . . . . . . . . . 766
113. Co2 Si† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . . 670 156. Hausmannite: A3B4_tI28_141_ad_h . . . . . . . . . . . . . 709
114. CoSn: AB_hP6_191_f_ad . . . . . . . . . . . . . . . . . . . . . . 742 157. Hazelwoodite : A3B2_hR5_155_e_c . . . . . . . . . . . . . 718
115. CoU: AB_cI16_199_a_a . . . . . . . . . . . . . . . . . . . . . . . . 757 158. Heusler: AB2C_cF16_225_a_c_b . . . . . . . . . . . . . . . . 787
116. Coesite: A2B_mC48_15_ae3f_2f . . . . . . . . . . . . . . . . 653 159. Hexagonal ω: AB2_hP3_191_a_d . . . . . . . . . . . . . . . 741
117. Corundum: A2B3_hR10_167_c_e . . . . . . . . . . . . . . . 732 160. Hexagonal Close Packed: A_hP2_194_c . . . . . . . . . 751
118. Cotunnite† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . 671 161. Hexagonal Graphite: A_hP4_194_bc . . . . . . . . . . . . 747
119. Covellite: AB_hP12_194_df_ce . . . . . . . . . . . . . . . . . 752 162. HgBr2 : A2B_oC12_36_2a_a . . . . . . . . . . . . . . . . . . . . 659
120. Cr23 C6 : A6B23_cF116_225_e_acfh . . . . . . . . . . . . . . 786 163. HgCl2 † : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . 670
121. Cr3 Si: A3B_cP8_223_c_a . . . . . . . . . . . . . . . . . . . . . . 777 164. High-Pressure cI16 Li: A_cI16_220_c . . . . . . . . . . . 769
122. CrB: AB_oC8_63_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 676 165. High-Pressure CdTe: AB_oP2_25_b_a . . . . . . . . . . . 656
123. CrCl3 : A3B_hP24_151_3c_2a . . . . . . . . . . . . . . . . . . . 716 166. High-Pressure H3 S: A3B_cI8_229_b_a . . . . . . . . . . 805
124. CrSi2 : AB2_hP9_180_d_j . . . . . . . . . . . . . . . . . . . . . . 733 167. High-Pressure Te: A_mP4_4_2a . . . . . . . . . . . . . . . . 643
168. High-pressure GaAs: AB_oI4_44_a_b . . . . . . . . . . . 661
125. CsCl: AB_cP2_221_b_a . . . . . . . . . . . . . . . . . . . . . . . . 771
169. HoCoGa5 : AB5C_tP7_123_b_ci_a . . . . . . . . . . . . . . . 689
126. Cu2 Mg Cubic Laves: A2B_cF24_227_d_a . . . . . . . . 798
170. Hydrophilite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . 664
127. Cu2 Sb: A2B_tP6_129_ac_c . . . . . . . . . . . . . . . . . . . . . 693
171. Hypothetical BCT5 Si: A_tI4_139_e . . . . . . . . . . . . 699
128. Cu2 Te: A2B_hP6_191_h_e . . . . . . . . . . . . . . . . . . . . . 741
172. Hypothetical Tetrahedrally Bonded Carbon with 3-
129. Cu3 Au: AB3_cP4_221_a_c . . . . . . . . . . . . . . . . . . . . . 773
Member Rings: A_hP6_194_h . . . . . . . . . . . . . . . . . . 743
130. CuAu: AB_tP2_123_a_d . . . . . . . . . . . . . . . . . . . . . . . 690
173. Hypothetical Tetrahedrally Bonded Carbon with 4-
131. CuPt: AB_hR2_166_a_b . . . . . . . . . . . . . . . . . . . . . . . 723
Member Rings: A_tI8_139_h . . . . . . . . . . . . . . . . . . . 702
132. CuTi3 : AB3_tP4_123_a_ce . . . . . . . . . . . . . . . . . . . . . 690
174. Ideal β-Cristobalite: A2B_cF24_227_c_a . . . . . . . . . 792
133. Cubic Lazarevićite: AB3C4_cP8_215_a_c_e . . . . . . 764 175. Ilmenite: AB3C_hR10_148_c_f_c . . . . . . . . . . . . . . . 715
134. Cubic Perovskite: AB3C_cP5_221_a_c_b . . . . . . . . 772 176. In¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 701
135. Cuprite: A2B_cP6_224_b_a . . . . . . . . . . . . . . . . . . . . 778 177. KAg(CN)2 : AB2CD2_hP36_163_h_i_bf_i . . . . . . . . 721
136. Diamond: A_cF8_227_a . . . . . . . . . . . . . . . . . . . . . . . 799 178. KCNS: ABCD_oP16_57_d_c_d_d . . . . . . . . . . . . . . . 663
137. Enargite: AB3C4_oP16_31_a_ab_2ab . . . . . . . . . . . . 657 179. KClO3 : ABC3_mP10_11_e_e_ef . . . . . . . . . . . . . . . . 646
138. Esseneite: ABC6D2_mC40_15_e_e_3f_f . . . . . . . . . 654 180. Keatite: A2B_tP36_96_3b_ab . . . . . . . . . . . . . . . . . . . 686
139. Face-Centered Cubic: A_cF4_225_a . . . . . . . . . . . . . 789 181. Khatyrkite: A2B_tI12_140_h_a . . . . . . . . . . . . . . . . . 706
140. Fe3 W3 C: AB3C3_cF112_227_c_de_f . . . . . . . . . . . . 803 182. Krennerite: AB2_oP24_28_acd_2c3d . . . . . . . . . . . . 656
141. Fe4 C: AB4_cP5_215_a_e . . . . . . . . . . . . . . . . . . . . . . . 764 183. Li3 N: A3B_hP4_191_bc_a . . . . . . . . . . . . . . . . . . . . . . 740
142. Fe7 W6 µ-phase: A7B6_hR13_166_ah_3c . . . . . . . . . 724 184. LiBC: ABC_hP6_194_c_d_a . . . . . . . . . . . . . . . . . . . . 749
143. FeB‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 674 185. Lonsdaleite: A_hP4_194_f . . . . . . . . . . . . . . . . . . . . . 750
††
186. Marcasite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . 665
Paraelectric LiNbO3 and calcite have the same AFLOW prototype
label. They are generated by the same symmetry operations with differ- 187. Matlockite: ABC_tP6_129_c_a_c . . . . . . . . . . . . . . . . 693
ent sets of parameters. 188. Mg2 Ni: A2B_hP18_180_fi_bd . . . . . . . . . . . . . . . . . . 733
†
Co2 Si, HgCl2 , and cotunnite have the same AFLOW prototype label. 189. MgB2 C2 : A2B2C_oC80_64_efg_efg_df . . . . . . . . . . 677
They are generated by the same symmetry operations with different sets
of parameters. 190. MgB4 : A4B_oP20_62_2cd_c . . . . . . . . . . . . . . . . . . . . 669
‡
GeS, MnP, FeB, and SnS have the same AFLOW prototype label. 191. MgNi2 Hexagonal Laves: AB2_hP24_194_ef_fgh . 752
They are generated by the same symmetry operations with different sets 192. MgZn2 Hexagonal Laves: AB2_hP12_194_f_ah . . .749
of parameters.
193. Millerite: AB_hR6_160_b_b . . . . . . . . . . . . . . . . . . . . 719

826
194. Mn12 Th: A12B_tI26_139_fij_a . . . . . . . . . . . . . . . . . . 700 243. Pyrite: AB2_cP12_205_a_c . . . . . . . . . . . . . . . . . . . . . 761
195. MnP‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . 672 244. ReSi2 : AB2_oI6_71_a_i . . . . . . . . . . . . . . . . . . . . . . . . 682
196. Mo2 B5 : A5B2_hR7_166_a2c_c . . . . . . . . . . . . . . . . . .726 245. Revised Fe2 P: A2B_hP9_189_fg_bc . . . . . . . . . . . . . 738
197. MoB: AB_tI16_141_e_e . . . . . . . . . . . . . . . . . . . . . . . . 710 246. Rhombohedral Graphitek : A_hR2_166_c . . . . . . . . . 727
198. Model of Austenite: AB12C3_cI32_229_a_h_b . . . 808 247. Rock Salt: AB_cF8_225_a_b . . . . . . . . . . . . . . . . . . . 791
199. Model of Austenite: AB18C8_cF108_225_a_eh_f . 790 248. Rutile: A2B_tP6_136_f_a . . . . . . . . . . . . . . . . . . . . . . 697
200. Model of Austenite: 249. SC16: AB_cP16_205_c_c . . . . . . . . . . . . . . . . . . . . . . 760
AB27CD3_cP32_221_a_dij_b_c . . . . . . . . . . . . . . . . . 772 250. Sb2 O3 : A3B2_oP20_56_ce_e . . . . . . . . . . . . . . . . . . . 663
201. Model of Ferrite: A9B16C7_cF128_225_acd_2f_be 782 251. Sb2 Tl7 : A2B7_cI54_229_e_afh . . . . . . . . . . . . . . . . . . 807
202. Model of Ferrite: AB4C3_cI16_229_a_c_b . . . . . . . 809 252. Se: A_mP64_14_16e . . . . . . . . . . . . . . . . . . . . . . . . . . . 651
203. Model of Ferrite: AB11CD3_cP16_221_a_dg_b_c . 775 253. SeTl: AB_tI16_140_ab_h . . . . . . . . . . . . . . . . . . . . . . . 707
204. MoPt2 : AB2_oI6_71_a_g . . . . . . . . . . . . . . . . . . . . . . . 683 254. Si2 U3 : A2B3_tP10_127_g_ah . . . . . . . . . . . . . . . . . . . 691
205. MoSi2 : AB2_tI6_139_a_e . . . . . . . . . . . . . . . . . . . . . . 703 255. Si34 Clathrate: A_cF136_227_aeg . . . . . . . . . . . . . . . 796
206. Modderite: AB_oP8_33_a_a . . . . . . . . . . . . . . . . . . . . 658 256. Si46 Clathrate: A_cP46_223_dik . . . . . . . . . . . . . . . . 778
207. Moissanite 9R: AB_hR6_160_3a_3a . . . . . . . . . . . . . 719 257. SiF4 : A4B_cI10_217_c_a . . . . . . . . . . . . . . . . . . . . . . . 767
208. Moissanite-4H SiC: AB_hP8_186_ab_ab . . . . . . . . . 735 258. SiO2 : A2B_mP12_3_bc3e_2e . . . . . . . . . . . . . . . . . . . 642
209. Moissanite-6H SiC: AB_hP12_186_a2b_a2b . . . . . . 736 259. SiS2 : A2B_oI12_72_j_a . . . . . . . . . . . . . . . . . . . . . . . . 683
210. Molecular Iodine§ : A_oC8_64_f . . . . . . . . . . . . . . . . 678 260. SiU3 : AB3_tI16_140_b_ah . . . . . . . . . . . . . . . . . . . . . . 706
211. Molybdenite: AB2_hP6_194_c_f . . . . . . . . . . . . . . . . 748
261. Simple Hexagonal Lattice: A_hP1_191_a . . . . . . . . 740
212. Monoclinic Low Tridymite:
262. Skutterudite: A3B_cI32_204_g_c . . . . . . . . . . . . . . . . 758
A2B_mC144_9_24a_12a . . . . . . . . . . . . . . . . . . . . . . . . 644
263. SnS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 674
213. Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]:
264. Solid Cubane: AB_hR16_148_cf_cf . . . . . . . . . . . . . 713
A3BC_mC10_8_ab_a_a . . . . . . . . . . . . . . . . . . . . . . . . 644
265. Spinel: A2BC4_cF56_227_d_a_e . . . . . . . . . . . . . . . . 800
214. Monoclinic Phosphorus: A_mP84_13_21g . . . . . . . 649
266. SrCuO2 : AB2C_oC16_63_c_2c_c . . . . . . . . . . . . . . . 675
215. Na3 As: AB3_hP8_194_c_bf . . . . . . . . . . . . . . . . . . . . 744
267. Stannite: A2BC4D_tI16_121_d_a_i_b . . . . . . . . . . . . 688
216. NaTl: AB_cF16_227_a_b . . . . . . . . . . . . . . . . . . . . . . . 795
217. Naumannite: A2B_oP12_19_2a_a . . . . . . . . . . . . . . . 655 268. Stibnite: A3B2_oP20_62_3c_2c . . . . . . . . . . . . . . . . . 668
218. NbO: AB_cP6_221_c_d . . . . . . . . . . . . . . . . . . . . . . . . 771 269. Sulvanite: A3B4C_cP8_215_d_e_a . . . . . . . . . . . . . . 763
219. NbP: AB_tI8_141_a_b . . . . . . . . . . . . . . . . . . . . . . . . . 711 270. Sylvanite: ABC4_mP12_13_e_a_2g . . . . . . . . . . . . . . 649
220. Ni2 In: AB2_hP6_194_c_ad . . . . . . . . . . . . . . . . . . . . . 750 271. T-50 B: A_tP50_134_b2m2n . . . . . . . . . . . . . . . . . . . . 695
221. Ni3 Sn: A3B_hP8_194_h_c . . . . . . . . . . . . . . . . . . . . . . 747 272. Tenorite: AB_mC8_15_c_e . . . . . . . . . . . . . . . . . . . . . 653
222. Ni4 Mo: AB4_tI10_87_a_h . . . . . . . . . . . . . . . . . . . . . . 686 273. Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]:
A3BC_tP5_99_bc_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 688
223. NiAs: AB_hP4_194_c_a . . . . . . . . . . . . . . . . . . . . . . . .753
224. NiTi: AB_mP4_11_e_e . . . . . . . . . . . . . . . . . . . . . . . . . 645 274. ThH2 : A2B_tI6_139_d_a . . . . . . . . . . . . . . . . . . . . . . . 705
225. NiTi2 : AB2_cF96_227_e_cf . . . . . . . . . . . . . . . . . . . . .794 275. Ti5 Te4 : A4B5_tI18_87_h_ah . . . . . . . . . . . . . . . . . . . . 685
226. Original BN: AB_hP4_186_b_a . . . . . . . . . . . . . . . . . 737 276. TiSi2 : A2B_oF24_70_e_a . . . . . . . . . . . . . . . . . . . . . . .681
227. Original Fe2 P: A2B_hP9_150_ef_bd . . . . . . . . . . . . . 715 277. TlF: AB_oF8_69_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 680
228. Orthorhombic Tridymite: A2B_oC24_20_abc_c . . . 656 278. TlF-II: AB_oP8_57_d_d . . . . . . . . . . . . . . . . . . . . . . . . 664
229. P2 I4 : A2B_aP6_2_2i_i . . . . . . . . . . . . . . . . . . . . . . . . . 642 279. Tungsten Carbide: AB_hP2_187_d_a . . . . . . . . . . . . 738
230. PPrS4 : ABC4_tI96_142_e_ab_2g . . . . . . . . . . . . . . . . 712 280. UB12 : A12B_cF52_225_i_a . . . . . . . . . . . . . . . . . . . . . 783
231. Paraelectric LiNbO3 †† : ABC3_hR10_167_a_b_e . . 731 281. Ullmanite: ABC_cP12_198_a_a_a . . . . . . . . . . . . . . . 754
232. PbO: AB_tP4_129_a_c . . . . . . . . . . . . . . . . . . . . . . . . . 694 282. V4 Zn5 : A4B5_tI18_139_i_ah . . . . . . . . . . . . . . . . . . . 703
233. PdAl: AB_hR26_148_b2f_a2f . . . . . . . . . . . . . . . . . . . 714 283. Vulcanite: AB_oP4_59_a_b . . . . . . . . . . . . . . . . . . . . . 665
234. PdS: AB_tP16_84_cej_k . . . . . . . . . . . . . . . . . . . . . . . . 685 284. W2 B5 : A5B2_hP14_194_abdf_f . . . . . . . . . . . . . . . . . 748
235. PdSn2 : AB2_oC24_41_2a_2b . . . . . . . . . . . . . . . . . . . 660 285. Wurtzite: AB_hP4_186_b_b . . . . . . . . . . . . . . . . . . . . 736
236. Po: A_mC12_5_3c . . . . . . . . . . . . . . . . . . . . . . . . . . . . 643 286. Zincblende: AB_cF8_216_c_a . . . . . . . . . . . . . . . . . . 766
237. Predicted CdPt3 : AB3_oC8_65_a_bf . . . . . . . . . . . . . 680 287. Zircon: A4BC_tI24_141_h_b_a . . . . . . . . . . . . . . . . . . 708
238. Pt3 O4 : A4B3_cI14_229_c_b . . . . . . . . . . . . . . . . . . . . 806 288. ZrSi2 : A2B_oC12_63_2c_c . . . . . . . . . . . . . . . . . . . . . 675
239. Pt8 Ti: A8B_tI18_139_hi_a . . . . . . . . . . . . . . . . . . . . . . 704
240. PtS: AB_tP4_131_c_e . . . . . . . . . . . . . . . . . . . . . . . . . . 695
241. PtSn4 : AB4_oC20_41_a_2b . . . . . . . . . . . . . . . . . . . . . 660
242. Pu2 C3 : A3B2_cI40_220_d_c . . . . . . . . . . . . . . . . . . . . 770

827
POSCAR Index 39. η-Fe2 C∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . . . . 665
1. “ST12” of Si: A_tP12_96_ab . . . . . . . . . . . . . . . . . . . 687 40. γ-Brass: A5B8_cI52_217_ce_cg . . . . . . . . . . . . . . . . . 769
2. α-Ask : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . 724 41. γ-CuTi: AB_tP4_129_c_c . . . . . . . . . . . . . . . . . . . . . . 694
3. α-B: A_hR12_166_2h . . . . . . . . . . . . . . . . . . . . . . . . . . 728 42. γ-N: A_tP4_136_f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 698
4. α-CO‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 756 43. γ-Pu: A_oF8_70_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 681
5. α-Cristobalite: A2B_tP12_92_b_a . . . . . . . . . . . . . . . 686 44. γ-Se: A_hP3_152_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 717
6. α-Ga§ : A_oC8_64_f . . . . . . . . . . . . . . . . . . . . . . . . . . . 677 45. ω Phase: AB2_hP3_164_a_d . . . . . . . . . . . . . . . . . . . . 722
7. α-Hg∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 726 46. σ-CrFe: sigma_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . 698
8. α-IrV: AB_oC8_65_j_g . . . . . . . . . . . . . . . . . . . . . . . . 679 47. ζ-AgZn: A2B_hP9_147_g_ad . . . . . . . . . . . . . . . . . . . 713
9. α-La: A_hP4_194_ac . . . . . . . . . . . . . . . . . . . . . . . . . . 744 48. 0201 [(La,Ba)2 CuO4 ]: AB2C4_tI14_139_a_e_ce . . 700
10. α-Mn: A_cI58_217_ac2g . . . . . . . . . . . . . . . . . . . . . . . 768 49. 1212C [YBa2 Cu3 O7−x ]:
A2B3C7D_oP13_47_t_aq_eqrs_h . . . . . . . . . . . . . . . . 662
11. α-N: A_cP8_198_2a . . . . . . . . . . . . . . . . . . . . . . . . . . . 756
50. Al12 W: A12B_cI26_204_g_a . . . . . . . . . . . . . . . . . . . . 759
12. α-N: A_cP8_205_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760
51. Al3 Ni2 : A3B2_hP5_164_ad_d . . . . . . . . . . . . . . . . . . . 721
13. α-Np: A_oP8_62_2c . . . . . . . . . . . . . . . . . . . . . . . . . . . 674
52. Al3 Ti: A3B_tI8_139_bd_a . . . . . . . . . . . . . . . . . . . . . . 703
14. α-O: A_mC4_12_i . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 649
53. Al3 Zr: A3B_tI16_139_cde_e . . . . . . . . . . . . . . . . . . . . 699
15. α-Pa¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 706
54. Al4 Ba: A4B_tI10_139_de_a . . . . . . . . . . . . . . . . . . . . 704
16. α-Po: A_cP1_221_a . . . . . . . . . . . . . . . . . . . . . . . . . . . 774
55. Al5 C3 N: A5B3C_hP18_186_2a3b_2ab_b . . . . . . . . . 737
17. α-Pu: A_mP16_11_8e . . . . . . . . . . . . . . . . . . . . . . . . . . 646
56. AlB4 Mg: AB4C_hP6_191_a_h_b . . . . . . . . . . . . . . . . 739
18. α-Quartz: A2B_hP9_152_c_a . . . . . . . . . . . . . . . . . . . 717
57. AlCCr2 : ABC2_hP8_194_d_a_f . . . . . . . . . . . . . . . . . 746
19. α-ReO3 : A3B_cP4_221_d_a . . . . . . . . . . . . . . . . . . . . 776
58. AlCl3 : AB3_mC16_12_g_ij . . . . . . . . . . . . . . . . . . . . . 648
20. α-S: A_oF128_70_4h . . . . . . . . . . . . . . . . . . . . . . . . . . 682
59. AlF3 : AB3_hR8_155_c_de . . . . . . . . . . . . . . . . . . . . . 718
21. α-Sm: A_hR3_166_ac . . . . . . . . . . . . . . . . . . . . . . . . . 725
60. AlN3 Ti4 : AB3C4_hP16_194_c_af_ef . . . . . . . . . . . . . 751
22. α-U: A_oC4_63_c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 676
61. AlPS4 : ABC4_oP12_16_ag_cd_2u . . . . . . . . . . . . . . . 655
23. β-B: A_hR105_166_bc9h4i . . . . . . . . . . . . . . . . . . . . . 730
62. Ammonia: A3B_cP16_198_b_a . . . . . . . . . . . . . . . . . 755
24. β-BeO: AB_tP8_136_g_f . . . . . . . . . . . . . . . . . . . . . . . 697
63. Anatase: A2B_tI12_141_e_a . . . . . . . . . . . . . . . . . . . . 710
25. β-In2 S3 : A2B3_tI80_141_ceh_3h . . . . . . . . . . . . . . . . 712
64. AsCuSiZr: ABCD_tP8_129_c_b_a_c . . . . . . . . . . . . . 692
26. β-Mn: A_cP20_213_cd . . . . . . . . . . . . . . . . . . . . . . . . . 763
65. AsK3 S4 : AB3C4_oP32_33_a_3a_4a . . . . . . . . . . . . . .658
27. β-Np: A_tP4_129_ac . . . . . . . . . . . . . . . . . . . . . . . . . . .693
66. AsKSe2 : ABC2_aP16_1_4a_4a_8a . . . . . . . . . . . . . . . 641
28. β-Ok : A_hR2_166_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 729
67. AsTi: AB_hP8_194_ad_f . . . . . . . . . . . . . . . . . . . . . . . 743
29. β-Po∗∗ : A_hR1_166_a . . . . . . . . . . . . . . . . . . . . . . . . . 724
68. Au2 V: A2B_oC12_38_de_ab . . . . . . . . . . . . . . . . . . . . 660
30. β-Pu: A_mC34_12_ah3i2j . . . . . . . . . . . . . . . . . . . . . . 647
69. Au5 Mn2 : A5B2_mC14_12_a2i_i . . . . . . . . . . . . . . . . 648
31. β-Quartz: A2B_hP9_180_j_c . . . . . . . . . . . . . . . . . . . .734
70. AuBe5 : AB5_cF24_216_a_ce . . . . . . . . . . . . . . . . . . . 765
32. β-Se: A_mP32_14_8e . . . . . . . . . . . . . . . . . . . . . . . . . . 651
71. B2 Pd5 : A2B5_mC28_15_f_e2f . . . . . . . . . . . . . . . . . . 653
33. β-Sn: A_tI4_141_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . 709
72. BC8: A_cI16_206_c . . . . . . . . . . . . . . . . . . . . . . . . . . . 763
34. β-TiCu3 : A3B_oP8_59_bf_a . . . . . . . . . . . . . . . . . . . . 667
73. BN: AB_hP4_194_c_d . . . . . . . . . . . . . . . . . . . . . . . . . 746
35. β-Tridymite: A2B_hP12_194_cg_f . . . . . . . . . . . . . . .754 74. BPO4 : AB4C_tI12_82_c_g_a . . . . . . . . . . . . . . . . . . . 684
36. β-U: A_tP30_136_bf2ij . . . . . . . . . . . . . . . . . . . . . . . . . 696 75. BaHg11 : AB11_cP36_221_c_agij . . . . . . . . . . . . . . . . 775
37. β-V2 N: AB2_hP9_162_ad_k . . . . . . . . . . . . . . . . . . . . 720 76. BaPtSb: ABC_hP3_187_a_d_f . . . . . . . . . . . . . . . . . . 738
38. β0 -AuCd: AB_oP4_51_e_f . . . . . . . . . . . . . . . . . . . . . . 663 77. BaS3 : AB3_oP16_18_ab_3c . . . . . . . . . . . . . . . . . . . . 655
k
α-As, rhombohedral graphite, and β-O have the same AFLOW pro- 78. BaS3 : AB3_tP8_113_a_ce . . . . . . . . . . . . . . . . . . . . . . 688
totype label. They are generated by the same symmetry operations with 79. Baddeleyite: A2B_mP12_14_2e_e . . . . . . . . . . . . . . . 651
different sets of parameters. 80. Bainite: AB3_hP8_182_c_g . . . . . . . . . . . . . . . . . . . . . 734
‡‡
α-CO and FeSi have the same AFLOW prototype label. They are
generated by the same symmetry operations with different sets of pa- 81. Bergman [Mg32 (Al,Zn)49 ]:
rameters. AB32C48_cI162_204_a_2efg_2gh . . . . . . . . . . . . . . . . 758
§
α-Ga, black phosphorus, and molecular iodine have the same 82. Bi2 Te3 : A2B3_hR5_166_c_ac . . . . . . . . . . . . . . . . . . . 726
AFLOW prototype label. They are generated by the same symmetry
operations with different sets of parameters.
83. BiF3 : AB3_cF16_225_a_bc . . . . . . . . . . . . . . . . . . . . . 782
∗∗
β-Po and α-Hg have the same AFLOW prototype label. They are 84. BiI3 : AB3_hR8_148_c_f . . . . . . . . . . . . . . . . . . . . . . . 714
generated by the same symmetry operations with different sets of pa-
rameters. ∗
Hydrophilite, η-Fe2 C, and marcasite have the same AFLOW proto-
¶
In and α-Pa have the same AFLOW prototype label. They are gener- type label. They are generated by the same symmetry operations with
ated by the same symmetry operations with different sets of parameters. different sets of parameters.

828
 85. Bixbyite: AB3C6_cI80_206_a_d_e . . . . . . . . . . . . . . 762 130. CuAu: AB_tP2_123_a_d . . . . . . . . . . . . . . . . . . . . . . . 691
86. Black Phosphorus§ : A_oC8_64_f . . . . . . . . . . . . . . . 678 131. CuPt: AB_hR2_166_a_b . . . . . . . . . . . . . . . . . . . . . . . 723
87. Body-Centered Cubic: A_cI2_229_a . . . . . . . . . . . . 805 132. CuTi3 : AB3_tP4_123_a_ce . . . . . . . . . . . . . . . . . . . . . 690
88. Brookite: A2B_oP24_61_2c_c . . . . . . . . . . . . . . . . . . 668 133. Cubic Lazarevićite: AB3C4_cP8_215_a_c_e . . . . . . 765
89. Buckled Graphite: A_hP4_186_ab . . . . . . . . . . . . . . .735 134. Cubic Perovskite: AB3C_cP5_221_a_c_b . . . . . . . . 772
90. C2 CeNi: A2BC_oC8_38_e_a_b . . . . . . . . . . . . . . . . . 659 135. Cuprite: A2B_cP6_224_b_a . . . . . . . . . . . . . . . . . . . . 779
91. C3 Cr7 : A3B7_oP40_62_cd_3c2d . . . . . . . . . . . . . . . . 673 136. Diamond: A_cF8_227_a . . . . . . . . . . . . . . . . . . . . . . . 800
92. CMo: AB_hP12_194_af_bf . . . . . . . . . . . . . . . . . . . . . 744 137. Enargite: AB3C4_oP16_31_a_ab_2ab . . . . . . . . . . . . 657
93. CNCl: ABC_oP6_59_a_a_a . . . . . . . . . . . . . . . . . . . . . 666 138. Esseneite: ABC6D2_mC40_15_e_e_3f_f . . . . . . . . . 654
94. CTi2 : AB2_cF48_227_c_e . . . . . . . . . . . . . . . . . . . . . . 803 139. Face-Centered Cubic: A_cF4_225_a . . . . . . . . . . . . . 790
95. Ca7 Ge: A7B_cF32_225_bd_a . . . . . . . . . . . . . . . . . . . 780 140. Fe3 W3 C: AB3C3_cF112_227_c_de_f . . . . . . . . . . . . 804
96. CaB6 : A6B_cP7_221_f_a . . . . . . . . . . . . . . . . . . . . . . . 777 141. Fe4 C: AB4_cP5_215_a_e . . . . . . . . . . . . . . . . . . . . . . . 764
97. CaC6 : A6B_hR7_166_g_a . . . . . . . . . . . . . . . . . . . . . . 731 142. Fe7 W6 µ-phase: A7B6_hR13_166_ah_3c . . . . . . . . . 725
98. CaCu5 : AB5_hP6_191_a_cg . . . . . . . . . . . . . . . . . . . . 740 143. FeB‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 674
99. CaCuO2 : ABC2_tP4_123_d_a_f . . . . . . . . . . . . . . . . . 691 144. FeS2 : AB2_aP12_1_4a_8a . . . . . . . . . . . . . . . . . . . . . . 641
100. CaIn2 : AB2_hP6_194_b_f . . . . . . . . . . . . . . . . . . . . . . 745 145. FeSi‡‡ : AB_cP8_198_a_a . . . . . . . . . . . . . . . . . . . . . . 757
101. CaTiO3 Pnma Perovskite: AB3C_oP20_62_c_cd_a 669 146. Ferroelectric LiNbO3 : ABC3_hR10_161_a_a_b . . . 720
102. Calaverite: AB2_mC6_12_a_i . . . . . . . . . . . . . . . . . . . 647 147. Fluorite: AB2_cF12_225_a_c . . . . . . . . . . . . . . . . . . . 786
103. Calcite†† : ABC3_hR10_167_a_b_e . . . . . . . . . . . . . . 732 148. Ga2 Hf: A2B_tI24_141_2e_e . . . . . . . . . . . . . . . . . . . . 711
104. Caswellsilverite: ABC2_hR4_166_a_b_c . . . . . . . . . 729 149. Ga3 Pt5 : A3B5_oC16_65_ah_bej . . . . . . . . . . . . . . . . . 679
105. CdAl2 S4 : A2BC4_tI14_82_bc_a_g . . . . . . . . . . . . . . . 684 150. Ga4 Ni: A4B_cI40_197_cde_c . . . . . . . . . . . . . . . . . . . 754
106. CdSb: AB_oP16_61_c_c . . . . . . . . . . . . . . . . . . . . . . . 667 151. Ga4 Ni3 : A4B3_cI112_230_af_g . . . . . . . . . . . . . . . . . 810
107. Cementite: AB3_oP16_62_c_cd . . . . . . . . . . . . . . . . . 672 152. GeS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 672
108. Cf: A_aP4_2_aci . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 642 153. GeS2 : AB2_oF72_43_ab_3b . . . . . . . . . . . . . . . . . . . . 661
109. Chalcopyrite: ABC2_tI16_122_a_b_d . . . . . . . . . . . . 689 154. H3 Ho: A3B_hP24_165_adg_f . . . . . . . . . . . . . . . . . . . 722
110. Chalcostibite: AB2C_oP16_62_c_2c_c . . . . . . . . . . . 670 155. Half-Heusler: ABC_cF12_216_b_c_a . . . . . . . . . . . . 766
111. Cinnabar: AB_hP6_154_a_b . . . . . . . . . . . . . . . . . . . . 718 156. Hausmannite: A3B4_tI28_141_ad_h . . . . . . . . . . . . . 709
112. Cl: A_tP16_138_j . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 699 157. Hazelwoodite : A3B2_hR5_155_e_c . . . . . . . . . . . . . 719
113. Co2 Si† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . . 670 158. Heusler: AB2C_cF16_225_a_c_b . . . . . . . . . . . . . . . . 788
114. CoSn: AB_hP6_191_f_ad . . . . . . . . . . . . . . . . . . . . . . 742 159. Hexagonal ω: AB2_hP3_191_a_d . . . . . . . . . . . . . . . 741
115. CoU: AB_cI16_199_a_a . . . . . . . . . . . . . . . . . . . . . . . . 757 160. Hexagonal Close Packed: A_hP2_194_c . . . . . . . . . 752
116. Coesite: A2B_mC48_15_ae3f_2f . . . . . . . . . . . . . . . . 653 161. Hexagonal Graphite: A_hP4_194_bc . . . . . . . . . . . . 747
117. Corundum: A2B3_hR10_167_c_e . . . . . . . . . . . . . . . 733 162. HgBr2 : A2B_oC12_36_2a_a . . . . . . . . . . . . . . . . . . . . 659
118. Cotunnite† : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . 671 163. HgCl2 † : A2B_oP12_62_2c_c . . . . . . . . . . . . . . . . . . . 671
164. High-Pressure cI16 Li: A_cI16_220_c . . . . . . . . . . . 770
119. Covellite: AB_hP12_194_df_ce . . . . . . . . . . . . . . . . . 753
165. High-Pressure CdTe: AB_oP2_25_b_a . . . . . . . . . . . 656
120. Cr23 C6 : A6B23_cF116_225_e_acfh . . . . . . . . . . . . . . 787
166. High-Pressure H3 S: A3B_cI8_229_b_a . . . . . . . . . . 806
121. Cr3 Si: A3B_cP8_223_c_a . . . . . . . . . . . . . . . . . . . . . . 778
167. High-Pressure Te: A_mP4_4_2a . . . . . . . . . . . . . . . . 643
122. CrB: AB_oC8_63_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 676
168. High-pressure GaAs: AB_oI4_44_a_b . . . . . . . . . . . 662
123. CrCl3 : A3B_hP24_151_3c_2a . . . . . . . . . . . . . . . . . . . 716
169. HoCoGa5 : AB5C_tP7_123_b_ci_a . . . . . . . . . . . . . . . 690
124. CrSi2 : AB2_hP9_180_d_j . . . . . . . . . . . . . . . . . . . . . . 734
170. Hydrophilite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . 665
125. CsCl: AB_cP2_221_b_a . . . . . . . . . . . . . . . . . . . . . . . . 771
171. Hypothetical BCT5 Si: A_tI4_139_e . . . . . . . . . . . . 700
126. Cu2 Mg Cubic Laves: A2B_cF24_227_d_a . . . . . . . . 799
172. Hypothetical Tetrahedrally Bonded Carbon with 3-
127. Cu2 Sb: A2B_tP6_129_ac_c . . . . . . . . . . . . . . . . . . . . . 694
Member Rings: A_hP6_194_h . . . . . . . . . . . . . . . . . . 743
128. Cu2 Te: A2B_hP6_191_h_e . . . . . . . . . . . . . . . . . . . . . 742
173. Hypothetical Tetrahedrally Bonded Carbon with 4-
129. Cu3 Au: AB3_cP4_221_a_c . . . . . . . . . . . . . . . . . . . . . 774 Member Rings: A_tI8_139_h . . . . . . . . . . . . . . . . . . . 702
††
Paraelectric LiNbO3 and calcite have the same AFLOW prototype 174. Ideal β-Cristobalite: A2B_cF24_227_c_a . . . . . . . . . 794
label. They are generated by the same symmetry operations with differ- 175. Ilmenite: AB3C_hR10_148_c_f_c . . . . . . . . . . . . . . . 715
ent sets of parameters.
†
Co2 Si, HgCl2 , and cotunnite have the same AFLOW prototype label. ‡
GeS, MnP, FeB, and SnS have the same AFLOW prototype label.
They are generated by the same symmetry operations with different sets They are generated by the same symmetry operations with different sets
of parameters. of parameters.

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176. In¶ : A_tI2_139_a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 702 225. NiTi2 : AB2_cF96_227_e_cf . . . . . . . . . . . . . . . . . . . . .795
177. KAg(CN)2 : AB2CD2_hP36_163_h_i_bf_i . . . . . . . . 721 226. Original BN: AB_hP4_186_b_a . . . . . . . . . . . . . . . . . 737
178. KCNS: ABCD_oP16_57_d_c_d_d . . . . . . . . . . . . . . . 664 227. Original Fe2 P: A2B_hP9_150_ef_bd . . . . . . . . . . . . . 716
179. KClO3 : ABC3_mP10_11_e_e_ef . . . . . . . . . . . . . . . . 646 228. Orthorhombic Tridymite: A2B_oC24_20_abc_c . . . 656
180. Keatite: A2B_tP36_96_3b_ab . . . . . . . . . . . . . . . . . . . 687 229. P2 I4 : A2B_aP6_2_2i_i . . . . . . . . . . . . . . . . . . . . . . . . . 642
181. Khatyrkite: A2B_tI12_140_h_a . . . . . . . . . . . . . . . . . 706 230. PPrS4 : ABC4_tI96_142_e_ab_2g . . . . . . . . . . . . . . . . 713
182. Krennerite: AB2_oP24_28_acd_2c3d . . . . . . . . . . . . 657 231. Paraelectric LiNbO3 †† : ABC3_hR10_167_a_b_e . . 731
183. Li3 N: A3B_hP4_191_bc_a . . . . . . . . . . . . . . . . . . . . . . 741 232. PbO: AB_tP4_129_a_c . . . . . . . . . . . . . . . . . . . . . . . . . 694
184. LiBC: ABC_hP6_194_c_d_a . . . . . . . . . . . . . . . . . . . . 750 233. PdAl: AB_hR26_148_b2f_a2f . . . . . . . . . . . . . . . . . . . 715
185. Lonsdaleite: A_hP4_194_f . . . . . . . . . . . . . . . . . . . . . 750 234. PdS: AB_tP16_84_cej_k . . . . . . . . . . . . . . . . . . . . . . . . 685
186. Marcasite∗ : AB2_oP6_58_a_g . . . . . . . . . . . . . . . . . . 665 235. PdSn2 : AB2_oC24_41_2a_2b . . . . . . . . . . . . . . . . . . . 661
187. Matlockite: ABC_tP6_129_c_a_c . . . . . . . . . . . . . . . . 693 236. Po: A_mC12_5_3c . . . . . . . . . . . . . . . . . . . . . . . . . . . . 644
188. Mg2 Ni: A2B_hP18_180_fi_bd . . . . . . . . . . . . . . . . . . 733 237. Predicted CdPt3 : AB3_oC8_65_a_bf . . . . . . . . . . . . . 680
189. MgB2 C2 : A2B2C_oC80_64_efg_efg_df . . . . . . . . . . 677 238. Pt3 O4 : A4B3_cI14_229_c_b . . . . . . . . . . . . . . . . . . . . 807
190. MgB4 : A4B_oP20_62_2cd_c . . . . . . . . . . . . . . . . . . . . 669 239. Pt8 Ti: A8B_tI18_139_hi_a . . . . . . . . . . . . . . . . . . . . . . 705
191. MgNi2 Hexagonal Laves: AB2_hP24_194_ef_fgh . 752 240. PtS: AB_tP4_131_c_e . . . . . . . . . . . . . . . . . . . . . . . . . . 695
192. MgZn2 Hexagonal Laves: AB2_hP12_194_f_ah . . .749 241. PtSn4 : AB4_oC20_41_a_2b . . . . . . . . . . . . . . . . . . . . . 660
193. Millerite: AB_hR6_160_b_b . . . . . . . . . . . . . . . . . . . . 719 242. Pu2 C3 : A3B2_cI40_220_d_c . . . . . . . . . . . . . . . . . . . . 770
194. Mn12 Th: A12B_tI26_139_fij_a . . . . . . . . . . . . . . . . . . 701 243. Pyrite: AB2_cP12_205_a_c . . . . . . . . . . . . . . . . . . . . . 761
195. MnP‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . 672 244. ReSi2 : AB2_oI6_71_a_i . . . . . . . . . . . . . . . . . . . . . . . . 683
196. Mo2 B5 : A5B2_hR7_166_a2c_c . . . . . . . . . . . . . . . . . .727 245. Revised Fe2 P: A2B_hP9_189_fg_bc . . . . . . . . . . . . . 739
197. MoB: AB_tI16_141_e_e . . . . . . . . . . . . . . . . . . . . . . . . 710 246. Rhombohedral Graphitek : A_hR2_166_c . . . . . . . . . 727
198. Model of Austenite: AB12C3_cI32_229_a_h_b . . . 809 247. Rock Salt: AB_cF8_225_a_b . . . . . . . . . . . . . . . . . . . 792
199. Model of Austenite: AB18C8_cF108_225_a_eh_f . 791 248. Rutile: A2B_tP6_136_f_a . . . . . . . . . . . . . . . . . . . . . . 697
200. Model of Austenite: 249. SC16: AB_cP16_205_c_c . . . . . . . . . . . . . . . . . . . . . . 761
AB27CD3_cP32_221_a_dij_b_c . . . . . . . . . . . . . . . . . 773 250. Sb2 O3 : A3B2_oP20_56_ce_e . . . . . . . . . . . . . . . . . . . 663
201. Model of Ferrite: A9B16C7_cF128_225_acd_2f_be 783 251. Sb2 Tl7 : A2B7_cI54_229_e_afh . . . . . . . . . . . . . . . . . . 808
202. Model of Ferrite: AB4C3_cI16_229_a_c_b . . . . . . . 810 252. Se: A_mP64_14_16e . . . . . . . . . . . . . . . . . . . . . . . . . . . 652
203. Model of Ferrite: AB11CD3_cP16_221_a_dg_b_c . 776 253. SeTl: AB_tI16_140_ab_h . . . . . . . . . . . . . . . . . . . . . . . 707
204. MoPt2 : AB2_oI6_71_a_g . . . . . . . . . . . . . . . . . . . . . . . 683 254. Si2 U3 : A2B3_tP10_127_g_ah . . . . . . . . . . . . . . . . . . . 692
205. MoSi2 : AB2_tI6_139_a_e . . . . . . . . . . . . . . . . . . . . . . 703 255. Si34 Clathrate: A_cF136_227_aeg . . . . . . . . . . . . . . . 798
206. Modderite: AB_oP8_33_a_a . . . . . . . . . . . . . . . . . . . . 658 256. Si46 Clathrate: A_cP46_223_dik . . . . . . . . . . . . . . . . 778
207. Moissanite 9R: AB_hR6_160_3a_3a . . . . . . . . . . . . . 719 257. SiF4 : A4B_cI10_217_c_a . . . . . . . . . . . . . . . . . . . . . . . 768
208. Moissanite-4H SiC: AB_hP8_186_ab_ab . . . . . . . . . 735 258. SiO2 : A2B_mP12_3_bc3e_2e . . . . . . . . . . . . . . . . . . . 643
209. Moissanite-6H SiC: AB_hP12_186_a2b_a2b . . . . . . 736 259. SiS2 : A2B_oI12_72_j_a . . . . . . . . . . . . . . . . . . . . . . . . 684
210. Molecular Iodine§ : A_oC8_64_f . . . . . . . . . . . . . . . . 678 260. SiU3 : AB3_tI16_140_b_ah . . . . . . . . . . . . . . . . . . . . . . 707
211. Molybdenite: AB2_hP6_194_c_f . . . . . . . . . . . . . . . . 748 261. Simple Hexagonal Lattice: A_hP1_191_a . . . . . . . . 740
212. Monoclinic Low Tridymite: 262. Skutterudite: A3B_cI32_204_g_c . . . . . . . . . . . . . . . . 759
A2B_mC144_9_24a_12a . . . . . . . . . . . . . . . . . . . . . . . . 645 263. SnS‡ : AB_oP8_62_c_c . . . . . . . . . . . . . . . . . . . . . . . . . 675
213. Monoclinic PZT [Pb(Zr x Ti1−x )O3 ]: 264. Solid Cubane: AB_hR16_148_cf_cf . . . . . . . . . . . . . 714
A3BC_mC10_8_ab_a_a . . . . . . . . . . . . . . . . . . . . . . . . 644 265. Spinel: A2BC4_cF56_227_d_a_e . . . . . . . . . . . . . . . . 802
214. Monoclinic Phosphorus: A_mP84_13_21g . . . . . . . 650 266. SrCuO2 : AB2C_oC16_63_c_2c_c . . . . . . . . . . . . . . . 675
215. Na3 As: AB3_hP8_194_c_bf . . . . . . . . . . . . . . . . . . . . 745 267. Stannite: A2BC4D_tI16_121_d_a_i_b . . . . . . . . . . . . 689
216. NaTl: AB_cF16_227_a_b . . . . . . . . . . . . . . . . . . . . . . . 796 268. Stibnite: A3B2_oP20_62_3c_2c . . . . . . . . . . . . . . . . . 668
217. Naumannite: A2B_oP12_19_2a_a . . . . . . . . . . . . . . . 655 269. Sulvanite: A3B4C_cP8_215_d_e_a . . . . . . . . . . . . . . 764
218. NbO: AB_cP6_221_c_d . . . . . . . . . . . . . . . . . . . . . . . . 772 270. Sylvanite: ABC4_mP12_13_e_a_2g . . . . . . . . . . . . . . 649
219. NbP: AB_tI8_141_a_b . . . . . . . . . . . . . . . . . . . . . . . . . 711 271. T-50 B: A_tP50_134_b2m2n . . . . . . . . . . . . . . . . . . . . 695
220. Ni2 In: AB2_hP6_194_c_ad . . . . . . . . . . . . . . . . . . . . . 751 272. Tenorite: AB_mC8_15_c_e . . . . . . . . . . . . . . . . . . . . . 653
221. Ni3 Sn: A3B_hP8_194_h_c . . . . . . . . . . . . . . . . . . . . . . 747 273. Tetragonal PZT [Pb(Zr x Ti1−x )O3 ]:
222. Ni4 Mo: AB4_tI10_87_a_h . . . . . . . . . . . . . . . . . . . . . . 686 A3BC_tP5_99_bc_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 688
223. NiAs: AB_hP4_194_c_a . . . . . . . . . . . . . . . . . . . . . . . .753 274. ThH2 : A2B_tI6_139_d_a . . . . . . . . . . . . . . . . . . . . . . . 705
224. NiTi: AB_mP4_11_e_e . . . . . . . . . . . . . . . . . . . . . . . . . 646 275. Ti5 Te4 : A4B5_tI18_87_h_ah . . . . . . . . . . . . . . . . . . . . 685

830
276. TiSi2 : A2B_oF24_70_e_a . . . . . . . . . . . . . . . . . . . . . . .681
277. TlF: AB_oF8_69_a_b . . . . . . . . . . . . . . . . . . . . . . . . . . 680
278. TlF-II: AB_oP8_57_d_d . . . . . . . . . . . . . . . . . . . . . . . . 664
279. Tungsten Carbide: AB_hP2_187_d_a . . . . . . . . . . . . 738
280. UB12 : A12B_cF52_225_i_a . . . . . . . . . . . . . . . . . . . . . 784
281. Ullmanite: ABC_cP12_198_a_a_a . . . . . . . . . . . . . . . 755
282. V4 Zn5 : A4B5_tI18_139_i_ah . . . . . . . . . . . . . . . . . . . 704
283. Vulcanite: AB_oP4_59_a_b . . . . . . . . . . . . . . . . . . . . . 666
284. W2 B5 : A5B2_hP14_194_abdf_f . . . . . . . . . . . . . . . . . 748
285. Wurtzite: AB_hP4_186_b_b . . . . . . . . . . . . . . . . . . . . 736
286. Zincblende: AB_cF8_216_c_a . . . . . . . . . . . . . . . . . . 767
287. Zircon: A4BC_tI24_141_h_b_a . . . . . . . . . . . . . . . . . . 708
288. ZrSi2 : A2B_oC12_63_2c_c . . . . . . . . . . . . . . . . . . . . . 676

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