cif
stringlengths 674
4.09k
| formula
stringlengths 1
20
| spacegroup
stringlengths 2
10
| spacegroup_number
int64 1
230
| crystal_system
stringclasses 7
values | pointgroup
stringlengths 1
5
| density
float64 91.6
41.4k
| is_longer_than_allowed
bool 2
classes |
|---|---|---|---|---|---|---|---|
[CIF]
data_HfZn2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17389523
_cell_length_b 3.17389523
_cell_length_c 9.32526226
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.40670799
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZn2Bi
_chemical_formula_sum 'Hf1 Zn2 Bi1'
_cell_volume 87.45849806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 4.66263113 1
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 1.78841915 -0.00000000 2.13779968 1
Zn Zn3 1 1.78841915 -0.00000000 7.18746258 1
[/CIF]
| BiHfZn2 | Cmmm | 65 | orthorhombic | mmm | 9,839.43063 | false |
[CIF]
data_GaAg2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95953952
_cell_length_b 2.95953952
_cell_length_c 8.86940253
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAg2Se
_chemical_formula_sum 'Ga1 Ag2 Se1'
_cell_volume 77.68598073
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.09614335 1
Ag Ag1 1 1.47976976 1.47976976 2.17214178 1
Ga Ga2 1 0.00000000 0.00000000 4.30219594 1
Se Se3 1 1.47976976 1.47976976 6.73362273 1
[/CIF]
| Ag2GaSe | P4mm | 99 | tetragonal | 4mm | 7,789.470438 | false |
[CIF]
data_Gd2BSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09159167
_cell_length_b 5.09159167
_cell_length_c 5.09159167
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2BSb
_chemical_formula_sum 'Gd2 B1 Sb1'
_cell_volume 93.33525217
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
Gd Gd1 1 5.40044850 5.40044850 5.40044850 1
Gd Gd2 1 1.80014950 1.80014950 1.80014950 1
Sb Sb3 1 3.60029900 3.60029900 3.60029900 1
[/CIF]
| BGd2Sb | Fm-3m | 225 | cubic | m-3m | 7,953.895702 | false |
[CIF]
data_MgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53610674
_cell_length_b 5.53610674
_cell_length_c 4.81400741
_cell_angle_alpha 106.29349839
_cell_angle_beta 106.29349839
_cell_angle_gamma 33.48417683
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGe
_chemical_formula_sum 'Mg2 Ge2'
_cell_volume 77.82804262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 5.53503845 0.00000000 3.62840606 1
Ge Ge1 1 3.65744440 -0.00000000 0.97436062 1
Mg Mg2 1 0.84604942 0.00000000 1.34121811 1
Mg Mg3 1 8.34643342 0.00000000 3.26154857 1
[/CIF]
| Ge2Mg2 | C2/m | 12 | monoclinic | 2/m | 4,136.836914 | false |
[CIF]
data_Ca2VMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35562285
_cell_length_b 3.35562285
_cell_length_c 8.71351670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2VMo
_chemical_formula_sum 'Ca2 V1 Mo1'
_cell_volume 98.11598180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 1.67781143 1.67781143 8.17726370 1
Ca Ca1 1 0.00000000 0.00000000 2.73376792 1
Mo Mo2 1 1.67781143 1.67781143 4.96835686 1
V V3 1 0.00000000 0.00000000 5.90440317 1
[/CIF]
| Ca2MoV | P4mm | 99 | tetragonal | 4mm | 3,842.777111 | false |
[CIF]
data_CeUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05553617
_cell_length_b 6.05553617
_cell_length_c 6.05553617
_cell_angle_alpha 33.59024144
_cell_angle_beta 33.59024144
_cell_angle_gamma 33.59024144
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUN2
_chemical_formula_sum 'Ce1 U1 N2'
_cell_volume 60.54337274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 -0.00000000 -0.00000000 8.56280056 1
N N2 1 -0.00000000 -0.00000000 4.10783231 1
N N3 1 -0.00000000 -0.00000000 13.01776881 1
[/CIF]
| CeN2U | R-3m | 166 | trigonal | -3m | 11,139.811956 | false |
[CIF]
data_SrBeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24420909
_cell_length_b 4.24420909
_cell_length_c 4.24420909
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBeB2
_chemical_formula_sum 'Sr1 Be1 B2'
_cell_volume 54.05990976
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 3.00110903 3.00110903 3.00110903 1
B B1 1 1.50055451 1.50055451 1.50055451 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 4.50166354 4.50166354 4.50166354 1
[/CIF]
| B2BeSr | F-43m | 216 | cubic | -43m | 3,632.37175 | false |
[CIF]
data_NaSn2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41689932
_cell_length_b 3.41689932
_cell_length_c 9.89494883
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.56861108
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn2Hg
_chemical_formula_sum 'Na1 Sn2 Hg1'
_cell_volume 108.85288791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.00000000 0.00000000 4.94747441 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 1.97037593 0.00000000 2.62205151 1
Sn Sn3 1 1.97037593 0.00000000 7.27289732 1
[/CIF]
| HgNaSn2 | Cmmm | 65 | orthorhombic | mmm | 7,032.501767 | false |
[CIF]
data_TlTe2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19506482
_cell_length_b 4.19506482
_cell_length_c 7.42318457
_cell_angle_alpha 104.12564783
_cell_angle_beta 104.12564783
_cell_angle_gamma 57.60737401
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlTe2Ru
_chemical_formula_sum 'Tl1 Te2 Ru1'
_cell_volume 105.94532864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.32993158 0.00000000 5.86699013 1
Te Te2 1 4.95472414 0.00000000 1.26248963 1
Tl Tl3 1 2.64232786 0.00000000 3.56473988 1
[/CIF]
| RuTe2Tl | C2/m | 12 | monoclinic | 2/m | 8,787.425736 | false |
[CIF]
data_CdCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55903925
_cell_length_b 4.55903925
_cell_length_c 4.55903925
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCoGe2
_chemical_formula_sum 'Cd1 Co1 Ge2'
_cell_volume 67.00465817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 3.22372757 3.22372757 3.22372757 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Ge Ge2 1 4.83559136 4.83559136 4.83559136 1
Ge Ge3 1 1.61186379 1.61186379 1.61186379 1
[/CIF]
| CdCoGe2 | Fm-3m | 225 | cubic | m-3m | 7,846.720804 | false |
[CIF]
data_KV6P11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03783022
_cell_length_b 7.03783022
_cell_length_c 14.95717596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KV6P11
_chemical_formula_sum 'K2 V12 P22'
_cell_volume 641.59032476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 3.51891511 2.03164659 11.20933499 1
K K1 1 -0.00000000 4.06329317 3.73074701 1
P P2 1 3.51891511 4.32386077 8.54839700 1
P P3 1 1.53379940 0.88553950 8.54839700 1
P P4 1 5.50403082 0.88553950 8.54839700 1
P P5 1 -0.00000000 1.77107899 1.06980902 1
P P6 1 1.98511571 5.20940026 1.06980902 1
P P7 1 -1.98511571 5.20940026 1.06980902 1
P P8 1 3.51891511 4.11223635 14.11650504 1
P P9 1 1.71707152 0.99135170 14.11650504 1
P P10 1 5.32075870 0.99135170 14.11650504 1
P P11 1 -0.00000000 1.98270341 6.63791706 1
P P12 1 1.80184359 5.10358806 6.63791706 1
P P13 1 -1.80184359 5.10358806 6.63791706 1
P P14 1 3.51891511 4.14584031 3.92594758 1
P P15 1 1.68796963 0.97454972 3.92594758 1
P P16 1 5.34986059 0.97454972 3.92594758 1
P P17 1 -0.00000000 1.94909944 11.40453556 1
P P18 1 1.83094548 5.12039004 11.40453556 1
P P19 1 -1.83094548 5.12039004 11.40453556 1
P P20 1 3.51891511 2.03164659 0.78658981 1
P P21 1 -0.00000000 4.06329317 8.26517779 1
P P22 1 3.51891511 2.03164659 5.74528073 1
P P23 1 -0.00000000 4.06329317 13.22386871 1
V V24 1 3.51891511 0.36639682 7.44220375 1
V V25 1 4.96106372 2.86427147 7.44220375 1
V V26 1 2.07676651 2.86427147 7.44220375 1
V V27 1 -0.00000000 5.72854294 14.92079173 1
V V28 1 -1.44214860 3.23066829 14.92079173 1
V V29 1 1.44214860 3.23066829 14.92079173 1
V V30 1 0.00000000 0.00000000 10.06939432 1
V V31 1 0.00000000 0.00000000 2.59080634 1
V V32 1 0.00000000 0.00000000 12.62074377 1
V V33 1 0.00000000 0.00000000 5.14215579 1
V V34 1 3.51891511 2.03164659 3.20839292 1
V V35 1 -0.00000000 4.06329317 10.68698090 1
[/CIF]
| K2P22V12 | P6_3mc | 186 | hexagonal | 6mm | 3,548.154877 | false |
[CIF]
data_LiWAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34369774
_cell_length_b 6.34369774
_cell_length_c 6.34369774
_cell_angle_alpha 154.74575040
_cell_angle_beta 154.74575040
_cell_angle_gamma 36.01656642
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiWAu
_chemical_formula_sum 'Li1 W1 Au1'
_cell_volume 46.40817215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 0.00000000 -0.00000000 11.95388561 1
Li Li1 1 0.00000000 -0.00000000 4.09279003 1
W W2 1 0.00000000 0.00000000 8.08505079 1
[/CIF]
| AuLiW | I4mm | 107 | tetragonal | 4mm | 13,874.064772 | false |
[CIF]
data_CaY2Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.88916226
_cell_length_b 11.88916226
_cell_length_c 11.88916226
_cell_angle_alpha 17.00022560
_cell_angle_beta 17.00022560
_cell_angle_gamma 17.00022560
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaY2Zr
_chemical_formula_sum 'Ca1 Y2 Zr1'
_cell_volume 125.32575628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 -0.00000000 0.00000000 26.66361416 1
Y Y2 1 -0.00000000 0.00000000 8.48051948 1
Zr Zr3 1 -0.00000000 -0.00000000 17.57206682 1
[/CIF]
| CaY2Zr | R-3m | 166 | trigonal | -3m | 4,095.689423 | false |
[CIF]
data_Sr4LiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91819554
_cell_length_b 6.91819554
_cell_length_c 6.91819554
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4LiRu
_chemical_formula_sum 'Sr4 Li1 Ru1'
_cell_volume 234.13346975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Ru Ru1 1 2.44595149 2.44595149 2.44595149 1
Sr Sr2 1 3.68118481 3.68118481 6.10262115 1
Sr Sr3 1 3.68118481 6.10262115 3.68118481 1
Sr Sr4 1 6.10262115 3.68118481 3.68118481 1
Sr Sr5 1 6.10262115 6.10262115 6.10262115 1
[/CIF]
| LiRuSr4 | F-43m | 216 | cubic | -43m | 3,251.744477 | false |
[CIF]
data_LiBe2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32432410
_cell_length_b 4.32432410
_cell_length_c 2.55431203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe2W
_chemical_formula_sum 'Li1 Be2 W1'
_cell_volume 47.76507026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 2.16216205 0.00000000 1.27715602 1
Be Be1 1 0.00000000 2.16216205 1.27715602 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 2.16216205 2.16216205 0.00000000 1
[/CIF]
| Be2LiW | P4/mmm | 123 | tetragonal | 4/mmm | 7,259.059023 | false |
[CIF]
data_Cr2ReAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93782314
_cell_length_b 3.93782314
_cell_length_c 3.55570427
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2ReAg
_chemical_formula_sum 'Cr2 Re1 Ag1'
_cell_volume 55.13635418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 1.96891157 1.77785214 1
Cr Cr2 1 1.96891157 0.00000000 1.77785214 1
Re Re3 1 1.96891157 1.96891157 0.00000000 1
[/CIF]
| AgCr2Re | P4/mmm | 123 | tetragonal | 4/mmm | 11,988.578329 | false |
[CIF]
data_NiMoCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23763295
_cell_length_b 6.23763295
_cell_length_c 4.41638436
_cell_angle_alpha 96.30709405
_cell_angle_beta 96.30709405
_cell_angle_gamma 27.85810657
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiMoCl2
_chemical_formula_sum 'Ni1 Mo1 Cl2'
_cell_volume 79.77872569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 10.22517660 0.00000000 1.20459048 1
Cl Cl1 1 1.38337707 -0.00000000 3.18341356 1
Mo Mo2 1 5.80427683 0.00000000 2.19400202 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cl2MoNi | C2/m | 12 | monoclinic | 2/m | 4,694.863102 | false |
[CIF]
data_CdPCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89362867
_cell_length_b 4.89362867
_cell_length_c 4.89362867
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPCl2
_chemical_formula_sum 'Cd1 P1 Cl2'
_cell_volume 82.86631735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 1.73015901 1.73015901 1.73015901 1
Cl Cl1 1 5.19047703 5.19047703 5.19047703 1
Cl Cl2 1 3.46031802 3.46031802 3.46031802 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdCl2P | F-43m | 216 | cubic | -43m | 4,294.123273 | false |
[CIF]
data_Mn7Co17O32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15619934
_cell_length_b 8.17526476
_cell_length_c 8.19702754
_cell_angle_alpha 90.07110330
_cell_angle_beta 90.12023874
_cell_angle_gamma 90.20608290
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7Co17O32
_chemical_formula_sum 'Mn7 Co17 O32'
_cell_volume 546.56516413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 7.10786469 7.12660129 1.01490546 1
Co Co1 1 1.01753459 1.03301207 7.13554441 1
Co Co2 1 7.10782570 3.09846738 5.13213185 1
Co Co3 1 1.03071545 5.08734407 3.09866558 1
Co Co4 1 3.07078907 3.08516024 1.01145033 1
Co Co5 1 5.04135745 5.08410197 7.13556996 1
Co Co6 1 3.03579303 7.10798275 5.12856887 1
Co Co7 1 5.06052963 1.02591375 3.11549874 1
Co Co8 1 4.04809526 4.08611541 4.10260829 1
Co Co9 1 6.02874897 8.16520555 6.12352145 1
Co Co10 1 2.03144485 6.06488797 8.19226140 1
Co Co11 1 2.05232457 4.07421269 6.14890043 1
Co Co12 1 4.05793994 2.04461026 6.09342760 1
Co Co13 1 4.04519507 6.12326512 2.05644882 1
Co Co14 1 6.05011008 6.12326579 4.10648851 1
Co Co15 1 2.04858255 2.06875077 4.13459941 1
Co Co16 1 0.00422415 4.08232037 8.19441223 1
Mn Mn17 1 2.05507912 8.16185992 2.07849109 1
Mn Mn18 1 8.11109422 6.07913558 6.18164532 1
Mn Mn19 1 0.02637222 2.09437265 2.04617200 1
Mn Mn20 1 6.06057886 2.06678752 8.15085678 1
Mn Mn21 1 8.12104804 0.01815859 4.16366931 1
Mn Mn22 1 6.05516180 4.11815625 2.06497215 1
Mn Mn23 1 4.00885998 8.09283603 8.11246497 1
O O24 1 5.97836802 6.02514769 2.17636463 1
O O25 1 2.14029106 2.17292069 6.03650954 1
O O26 1 0.11579962 2.07082453 3.98100396 1
O O27 1 8.00026078 6.11809961 4.25974366 1
O O28 1 1.91394487 4.16033870 8.07680681 1
O O29 1 6.25489437 4.12328376 0.08403442 1
O O30 1 4.16850113 0.14218842 6.12541383 1
O O31 1 3.98524621 8.03873589 1.98584609 1
O O32 1 3.93846400 6.11288793 0.14978128 1
O O33 1 4.16949073 2.00079604 8.02768949 1
O O34 1 6.18098194 8.06113169 4.20322637 1
O O35 1 1.86141037 0.12555902 4.17236024 1
O O36 1 8.12406208 4.01003139 1.91952574 1
O O37 1 0.11581433 4.12931094 6.28460862 1
O O38 1 2.10809020 1.89739017 2.20140454 1
O O39 1 6.04038334 6.26416445 6.00392832 1
O O40 1 4.14809856 6.01755711 3.96890392 1
O O41 1 3.94489810 2.16814796 4.22126663 1
O O42 1 5.91251078 8.14956126 8.04925294 1
O O43 1 2.12499203 8.01061542 8.16021943 1
O O44 1 8.01950696 2.15380870 0.08337417 1
O O45 1 0.10467955 5.99154178 8.09921213 1
O O46 1 2.15460240 3.97651299 4.23192211 1
O O47 1 5.95614065 4.21490023 4.05164771 1
O O48 1 5.98523849 1.91452928 6.17142995 1
O O49 1 2.11859736 6.22810524 1.94106199 1
O O50 1 4.05407385 4.22843268 2.19390873 1
O O51 1 3.95250600 3.95283672 6.01284744 1
O O52 1 7.95117154 8.05947673 6.14159140 1
O O53 1 0.08521649 0.11898845 2.11688625 1
O O54 1 2.02736553 5.96557871 6.28705158 1
O O55 1 6.04532459 2.22316183 1.96498422 1
[/CIF]
| Co17Mn7O32 | P1 | 1 | triclinic | 1 | 5,767.631292 | true |
[CIF]
data_ScF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98032300
_cell_length_b 3.98032300
_cell_length_c 3.98032300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScF3
_chemical_formula_sum 'Sc1 F3'
_cell_volume 63.06014259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F0 1 1.99016150 0.00000000 0.00000000 1
F F1 1 0.00000000 1.99016150 0.00000000 1
F F2 1 0.00000000 0.00000000 1.99016150 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| F3Sc | Pm-3m | 221 | cubic | m-3m | 2,684.64062 | false |
[CIF]
data_K5Ti24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22886330
_cell_length_b 9.22886330
_cell_length_c 9.22886330
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Ti24
_chemical_formula_sum 'K5 Ti24'
_cell_volume 605.09386351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 3.72341714 -3.72341714 3.72341714 1
K K1 1 -3.72341714 3.72341714 3.72341714 1
K K2 1 3.72341714 3.72341714 -3.72341714 1
K K3 1 1.60486957 1.60486957 1.60486957 1
K K4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 1.38670031 -1.38670031 3.38467909 1
Ti Ti6 1 -1.38670031 1.38670031 3.38467909 1
Ti Ti7 1 1.38670031 1.38670031 7.27189433 1
Ti Ti8 1 3.94158640 3.94158640 1.94360762 1
Ti Ti9 1 1.38670031 7.27189433 1.38670031 1
Ti Ti10 1 3.94158640 1.94360762 3.94158640 1
Ti Ti11 1 -1.38670031 3.38467909 1.38670031 1
Ti Ti12 1 1.38670031 3.38467909 -1.38670031 1
Ti Ti13 1 3.38467909 -1.38670031 1.38670031 1
Ti Ti14 1 3.38467909 1.38670031 -1.38670031 1
Ti Ti15 1 1.94360762 3.94158640 3.94158640 1
Ti Ti16 1 7.27189433 1.38670031 1.38670031 1
Ti Ti17 1 -1.22118449 1.22118449 5.97762039 1
Ti Ti18 1 1.22118449 -1.22118449 5.97762039 1
Ti Ti19 1 4.10710222 4.10710222 -0.64933368 1
Ti Ti20 1 1.22118449 1.22118449 4.67895303 1
Ti Ti21 1 4.10710222 -0.64933368 4.10710222 1
Ti Ti22 1 1.22118449 4.67895303 1.22118449 1
Ti Ti23 1 1.22118449 5.97762039 -1.22118449 1
Ti Ti24 1 -1.22118449 5.97762039 1.22118449 1
Ti Ti25 1 5.97762039 1.22118449 -1.22118449 1
Ti Ti26 1 5.97762039 -1.22118449 1.22118449 1
Ti Ti27 1 4.67895303 1.22118449 1.22118449 1
Ti Ti28 1 -0.64933368 4.10710222 4.10710222 1
[/CIF]
| K5Ti24 | I-43m | 217 | cubic | -43m | 3,689.116634 | false |
[CIF]
data_SrSi2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56184592
_cell_length_b 6.56184592
_cell_length_c 4.89838533
_cell_angle_alpha 92.48199374
_cell_angle_beta 92.48199374
_cell_angle_gamma 34.81222856
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSi2Br
_chemical_formula_sum 'Sr1 Si2 Br1'
_cell_volume 120.28426535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 9.45544723 0.00000000 1.88630387 1
Si Si2 1 2.84498352 0.00000000 3.00703432 1
Sr Sr3 1 6.15021538 0.00000000 2.44666910 1
[/CIF]
| BrSi2Sr | C2/m | 12 | monoclinic | 2/m | 3,088.136968 | false |
[CIF]
data_Ni2AsPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87268114
_cell_length_b 3.87268114
_cell_length_c 6.01878386
_cell_angle_alpha 110.18819651
_cell_angle_beta 110.18819651
_cell_angle_gamma 60.03614273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2AsPb
_chemical_formula_sum 'Ni2 As1 Pb1'
_cell_volume 71.72268137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 -0.00000000 0.00000000 1
Ni Ni1 1 -0.17129628 0.00000000 4.81842406 1
Ni Ni2 1 4.47887623 -0.00000000 0.70164297 1
Pb Pb3 1 2.15378998 0.00000000 2.76003351 1
[/CIF]
| AsNi2Pb | C2/m | 12 | monoclinic | 2/m | 9,249.505079 | false |
[CIF]
data_GeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32382853
_cell_length_b 4.32382853
_cell_length_c 4.32382853
_cell_angle_alpha 58.33593009
_cell_angle_beta 58.33593009
_cell_angle_gamma 58.33593009
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe
_chemical_formula_sum 'Ge1 Te1'
_cell_volume 54.98186565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 -0.00000000 0.00000000 5.04697016 1
Te Te1 1 -0.00000000 0.00000000 10.71498985 1
[/CIF]
| GeTe | R3m | 160 | trigonal | 3m | 6,047.564167 | false |
[CIF]
data_K2ErRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54454589
_cell_length_b 5.54454589
_cell_length_c 5.54454589
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ErRh
_chemical_formula_sum 'K2 Er1 Rh1'
_cell_volume 120.52661234
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 3.92058600 3.92058600 3.92058600 1
K K1 1 1.96029300 1.96029300 1.96029300 1
K K2 1 5.88087900 5.88087900 5.88087900 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| ErK2Rh | Fm-3m | 225 | cubic | m-3m | 4,799.497842 | false |
[CIF]
data_Sr4YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16895784
_cell_length_b 7.16895784
_cell_length_c 7.16895784
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4YCu
_chemical_formula_sum 'Sr4 Y1 Cu1'
_cell_volume 260.52720514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 6.32454687 6.32454687 3.81389053 1
Sr Sr2 1 6.32454687 3.81389053 6.32454687 1
Sr Sr3 1 3.81389053 6.32454687 6.32454687 1
Sr Sr4 1 3.81389053 3.81389053 3.81389053 1
Y Y5 1 7.60382805 7.60382805 7.60382805 1
[/CIF]
| CuSr4Y | F-43m | 216 | cubic | -43m | 3,205.569201 | false |
[CIF]
data_LaTlIrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92977941
_cell_length_b 4.92977941
_cell_length_c 4.92977941
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTlIrOs
_chemical_formula_sum 'La1 Tl1 Ir1 Os1'
_cell_volume 84.71639404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ir Ir0 1 3.48588045 3.48588045 3.48588045 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 1.74294023 1.74294023 1.74294023 1
Tl Tl3 1 5.22882068 5.22882068 5.22882068 1
[/CIF]
| IrLaOsTl | F-43m | 216 | cubic | -43m | 14,225.258426 | false |
[CIF]
data_DyMnFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34516551
_cell_length_b 4.34516551
_cell_length_c 4.34516551
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMnFe2
_chemical_formula_sum 'Dy1 Mn1 Fe2'
_cell_volume 58.01014809
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 3.07249600 3.07249600 3.07249600 1
Fe Fe1 1 4.60874400 4.60874400 4.60874400 1
Fe Fe2 1 1.53624800 1.53624800 1.53624800 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| DyFe2Mn | Fm-3m | 225 | cubic | m-3m | 9,421.282217 | false |
[CIF]
data_KPtPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06984393
_cell_length_b 5.06984393
_cell_length_c 5.06984393
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPtPb
_chemical_formula_sum 'K1 Pt1 Pb1'
_cell_volume 92.14436297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 1.79246051 1.79246051 1.79246051 1
Pt Pt2 1 5.37738153 5.37738153 5.37738153 1
[/CIF]
| KPbPt | F-43m | 216 | cubic | -43m | 7,954.176781 | false |
[CIF]
data_K2NbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59421688
_cell_length_b 6.59421688
_cell_length_c 6.59421688
_cell_angle_alpha 139.36407187
_cell_angle_beta 138.40400973
_cell_angle_gamma 59.55522540
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbTe
_chemical_formula_sum 'K2 Nb1 Te1'
_cell_volume 122.73974120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 2.28970790 0.00000000 2.91240305 1
K K1 1 0.00000000 2.34143662 2.81111060 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 5.72351365 1
[/CIF]
| K2NbTe | Immm | 71 | orthorhombic | mmm | 4,041.135844 | false |
[CIF]
data_RhW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25167144
_cell_length_b 5.25167144
_cell_length_c 5.25167144
_cell_angle_alpha 117.08720658
_cell_angle_beta 117.08720658
_cell_angle_gamma 117.08720658
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhW3
_chemical_formula_sum 'Rh1 W3'
_cell_volume 62.99462864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 -2.23993647 -1.29322792 0.90611121 1
W W2 1 2.23993647 -1.29322792 0.90611121 1
W W3 1 0.00000000 2.58645584 0.90611121 1
[/CIF]
| RhW3 | R-3m | 166 | trigonal | -3m | 17,250.662992 | false |
[CIF]
data_SrCaCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61484212
_cell_length_b 5.61484212
_cell_length_c 5.61484212
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaCr
_chemical_formula_sum 'Sr1 Ca1 Cr1'
_cell_volume 125.16925003
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 3.97029294 3.97029294 3.97029294 1
Sr Sr2 1 5.95543941 5.95543941 5.95543941 1
[/CIF]
| CaCrSr | F-43m | 216 | cubic | -43m | 2,383.884804 | false |
[CIF]
data_CsEuU2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84089927
_cell_length_b 5.84089927
_cell_length_c 5.84089927
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuU2
_chemical_formula_sum 'Cs1 Eu1 U2'
_cell_volume 140.90426957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 4.13013948 4.13013948 4.13013948 1
U U2 1 6.19520923 6.19520923 6.19520923 1
U U3 1 2.06506974 2.06506974 2.06506974 1
[/CIF]
| CsEuU2 | Fm-3m | 225 | cubic | m-3m | 8,967.432042 | false |
[CIF]
data_TcGeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91363263
_cell_length_b 7.91363263
_cell_length_c 4.18898226
_cell_angle_alpha 103.24142563
_cell_angle_beta 103.24142563
_cell_angle_gamma 23.06788735
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcGeBr2
_chemical_formula_sum 'Tc1 Ge1 Br2'
_cell_volume 99.94122482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 12.95746560 0.00000000 1.35585502 1
Br Br1 1 1.57090917 0.00000000 2.71705308 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 7.26418738 0.00000000 2.03645405 1
[/CIF]
| Br2GeTc | C2/m | 12 | monoclinic | 2/m | 5,505.501809 | false |
[CIF]
data_BaNaNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23482215
_cell_length_b 6.23482215
_cell_length_c 6.23482215
_cell_angle_alpha 150.01020031
_cell_angle_beta 127.91727332
_cell_angle_gamma 61.27295575
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaNb
_chemical_formula_sum 'Ba1 Na1 Nb1'
_cell_volume 94.74966896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.04137153 1
Na Na1 1 0.00000000 0.00000000 3.48706593 1
Nb Nb2 1 -0.00000000 0.00000000 7.20066604 1
[/CIF]
| BaNaNb | Imm2 | 44 | orthorhombic | mm2 | 4,437.872307 | false |
[CIF]
data_SbMoBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17847103
_cell_length_b 11.17847103
_cell_length_c 11.17847103
_cell_angle_alpha 16.90513668
_cell_angle_beta 16.90513668
_cell_angle_gamma 16.90513668
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbMoBr2
_chemical_formula_sum 'Sb1 Mo1 Br2'
_cell_volume 103.03138319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 -0.00000000 -0.00000000 9.20029029 1
Br Br1 1 -0.00000000 0.00000000 23.84854333 1
Mo Mo2 1 0.00000000 0.00000000 -0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 16.52441681 1
[/CIF]
| Br2MoSb | R-3m | 166 | trigonal | -3m | 6,084.553783 | false |
[CIF]
data_SiNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26862180
_cell_length_b 6.23975207
_cell_length_c 3.08449152
_cell_angle_alpha 76.24425431
_cell_angle_beta 75.20482280
_cell_angle_gamma 28.55092288
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiNiPb
_chemical_formula_sum 'Si1 Ni1 Pb1'
_cell_volume 55.72732052
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 2.13927261 2.22207125 11.26214463 1
Pb Pb1 1 2.13927261 2.22207125 7.68805772 1
Si Si2 1 2.13927261 2.22207125 4.49608301 1
[/CIF]
| NiPbSi | Fmm2 | 42 | orthorhombic | mm2 | 8,759.858605 | false |
[CIF]
data_ReB2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92802003
_cell_length_b 2.92802003
_cell_length_c 7.44564813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.42115410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReB2Se
_chemical_formula_sum 'Re1 B2 Se1'
_cell_volume 57.16618871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.54247771 0.00000000 6.34163013 1
B B1 1 0.00000000 0.00000000 5.92649326 1
Re Re2 1 1.54247771 0.00000000 4.23131559 1
Se Se3 1 0.00000000 0.00000000 2.11468126 1
[/CIF]
| B2ReSe | Cmm2 | 35 | orthorhombic | mm2 | 8,330.524549 | false |
[CIF]
data_VReMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71420983
_cell_length_b 2.71420983
_cell_length_c 8.73656407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.45221705
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReMo2
_chemical_formula_sum 'V1 Re1 Mo2'
_cell_volume 60.30459086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 1.54802061 0.00000000 2.13116564 1
Mo Mo1 1 1.54802061 0.00000000 6.60539843 1
Re Re2 1 0.00000000 0.00000000 4.36828203 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Mo2ReV | Cmmm | 65 | orthorhombic | mmm | 11,814.772248 | false |
[CIF]
data_MgIn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30089888
_cell_length_b 4.30089888
_cell_length_c 4.30713979
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.51541992
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2Pt
_chemical_formula_sum 'Mg1 In2 Pt1'
_cell_volume 79.64444796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 1.50035581 -1.54057302 2.15356989 1
In In1 1 1.50035581 1.54057302 2.15356989 1
Mg Mg2 1 -0.00000000 -0.00000000 0.00000000 1
Pt Pt3 1 3.00071162 0.00000000 0.00000000 1
[/CIF]
| In2MgPt | Cmmm | 65 | orthorhombic | mmm | 9,361.902474 | false |
[CIF]
data_CaCrP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65811498
_cell_length_b 4.65811498
_cell_length_c 4.65811498
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrP2
_chemical_formula_sum 'Ca1 Cr1 P2'
_cell_volume 71.46865604
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 3.29378469 3.29378469 3.29378469 1
Cr Cr1 1 1.64689235 1.64689235 1.64689235 1
P P2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 4.94067704 4.94067704 4.94067703 1
[/CIF]
| CaCrP2 | F-43m | 216 | cubic | -43m | 3,578.616668 | false |
[CIF]
data_Tb(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53761736
_cell_length_b 5.53761736
_cell_length_c 5.53761736
_cell_angle_alpha 137.94461601
_cell_angle_beta 137.94461601
_cell_angle_gamma 60.98783228
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(FeSi)2
_chemical_formula_sum 'Tb1 Fe2 Si2'
_cell_volume 75.35768163
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 -0.00000000 1.98700300 2.38583550 1
Fe Fe2 1 1.98700300 -0.00000000 2.38583550 1
Si Si3 1 0.00000000 0.00000000 6.06175906 1
Si Si4 1 0.00000000 -0.00000000 3.48158294 1
[/CIF]
| Fe2Si2Tb | I4/mmm | 139 | tetragonal | 4/mmm | 7,200.878382 | false |
[CIF]
data_LiMoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13887947
_cell_length_b 4.13887947
_cell_length_c 3.14978272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoP2
_chemical_formula_sum 'Li1 Mo1 P2'
_cell_volume 53.95679622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 2.06943974 2.06943974 0.00000000 1
P P2 1 2.06943974 0.00000000 1.57489136 1
P P3 1 0.00000000 2.06943974 1.57489136 1
[/CIF]
| LiMoP2 | P4/mmm | 123 | tetragonal | 4/mmm | 5,073.270345 | false |
[CIF]
data_LiB5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98701013
_cell_length_b 6.48483796
_cell_length_c 6.48483796
_cell_angle_alpha 25.34781627
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiB5
_chemical_formula_sum 'Li1 B5'
_cell_volume 53.77650520
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.49350506 -0.00000000 3.19684244 1
B B1 1 0.00000000 0.00000000 4.23806247 1
B B2 1 1.49350506 -0.00000000 8.33890974 1
B B3 1 0.00000000 -0.00000000 7.84248575 1
B B4 1 1.49350506 -0.00000000 10.44566850 1
Li Li5 1 0.00000000 -0.00000000 12.33479917 1
[/CIF]
| B5Li | Amm2 | 38 | orthorhombic | mm2 | 1,883.466405 | false |
[CIF]
data_Mg3Ta5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98626178
_cell_length_b 7.98626178
_cell_length_c 7.98626178
_cell_angle_alpha 96.10426794
_cell_angle_beta 96.10426794
_cell_angle_gamma 141.93610784
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ta5
_chemical_formula_sum 'Mg6 Ta10'
_cell_volume 296.87824404
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 3.50983813 1.82861158 2.60428236 1
Mg Mg1 1 0.00000000 0.00000000 3.90642354 1
Mg Mg2 1 -1.82861158 3.50983813 2.60428236 1
Mg Mg3 1 7.16706129 1.82861158 0.00000000 1
Mg Mg4 1 0.00000000 0.00000000 1.30214118 1
Mg Mg5 1 1.82861158 3.50983813 0.00000000 1
Ta Ta6 1 2.79768296 6.10247822 -0.00000000 1
Ta Ta7 1 0.76402851 2.54076675 2.60428236 1
Ta Ta8 1 0.00000000 5.33844971 1.30214118 1
Ta Ta9 1 0.76402851 8.13613267 -0.00000000 1
Ta Ta10 1 2.79768296 4.57442120 2.60428236 1
Ta Ta11 1 2.54076675 0.76402851 0.00000000 1
Ta Ta12 1 4.57442120 -2.79768296 2.60428236 1
Ta Ta13 1 5.33844971 0.00000000 1.30214118 1
Ta Ta14 1 4.57442120 2.79768296 0.00000000 1
Ta Ta15 1 2.54076675 -0.76402851 2.60428236 1
[/CIF]
| Mg6Ta10 | I4/mcm | 140 | tetragonal | 4/mmm | 10,936.699454 | false |
[CIF]
data_TlMoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82016018
_cell_length_b 4.82016018
_cell_length_c 4.82016018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlMoSe2
_chemical_formula_sum 'Tl1 Mo1 Se2'
_cell_volume 79.18983064
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 1.70418398 1.70418398 1.70418398 1
Se Se2 1 5.11255192 5.11255192 5.11255192 1
Tl Tl3 1 3.40836795 3.40836795 3.40836795 1
[/CIF]
| MoSe2Tl | Fm-3m | 225 | cubic | m-3m | 9,609.366585 | false |
[CIF]
data_K4IrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65660808
_cell_length_b 5.65660808
_cell_length_c 6.27973945
_cell_angle_alpha 103.51480378
_cell_angle_beta 103.51480378
_cell_angle_gamma 69.02217201
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4IrO4
_chemical_formula_sum 'K4 Ir1 O4'
_cell_volume 179.91267768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O0 1 2.20674893 -1.83817433 4.82263005 1
O O1 1 2.20674893 1.83817433 4.82263005 1
O O2 1 5.33455282 -1.83817433 1.19926768 1
O O3 1 5.33455282 1.83817433 1.19926768 1
K K4 1 4.25526222 -0.00000000 5.21377429 1
K K5 1 0.76649195 0.00000000 3.50842392 1
K K6 1 3.28603954 0.00000000 0.80812344 1
K K7 1 6.77480980 0.00000000 2.51347381 1
Ir Ir8 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrK4O4 | C2/m | 12 | monoclinic | 2/m | 3,808.243977 | false |
[CIF]
data_ReAg2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00582178
_cell_length_b 4.25826931
_cell_length_c 4.97464252
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReAg2P
_chemical_formula_sum 'Re1 Ag2 P1'
_cell_volume 63.67342762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 1.50291089 0.00000000 2.48732126 1
Ag Ag1 1 0.00000000 2.12913465 2.48732126 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 1.50291089 2.12913465 0.00000000 1
[/CIF]
| Ag2PRe | Pmmm | 47 | orthorhombic | mmm | 11,290.044953 | false |
[CIF]
data_B2WBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05454378
_cell_length_b 3.05454378
_cell_length_c 5.81475557
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2WBr
_chemical_formula_sum 'B2 W1 Br1'
_cell_volume 54.25305166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.52727189 1.52727189 3.76802691 1
B B1 1 1.52727189 1.52727189 2.04672866 1
Br Br2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.00000000 0.00000000 2.90737778 1
[/CIF]
| B2BrW | P4/mmm | 123 | tetragonal | 4/mmm | 8,734.281314 | false |
[CIF]
data_ZnCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03272978
_cell_length_b 4.03272978
_cell_length_c 2.92708581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo2Ge
_chemical_formula_sum 'Zn1 Co2 Ge1'
_cell_volume 47.60293143
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 2.01636489 0.00000000 1.46354290 1
Co Co1 1 0.00000000 2.01636489 1.46354290 1
Ge Ge2 1 2.01636489 2.01636489 0.00000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Co2GeZn | P4/mmm | 123 | tetragonal | 4/mmm | 8,926.1308 | false |
[CIF]
data_AgPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37615064
_cell_length_b 6.37615064
_cell_length_c 6.37615064
_cell_angle_alpha 147.25478561
_cell_angle_beta 65.59056536
_cell_angle_gamma 124.90169861
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPb3
_chemical_formula_sum 'Ag1 Pb3'
_cell_volume 113.63704825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 5.85798102 1
Pb Pb1 1 -0.00000000 5.35986365 0.41301286 1
Pb Pb2 1 -0.00000000 3.01606822 3.74557151 1
Pb Pb3 1 1.79732708 2.34379543 0.79654217 1
[/CIF]
| AgPb3 | Imm2 | 44 | orthorhombic | mm2 | 10,659.467688 | false |
[CIF]
data_NaBeMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12650597
_cell_length_b 3.13780620
_cell_length_c 7.10273627
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.77165647
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBeMo2
_chemical_formula_sum 'Na1 Be1 Mo2'
_cell_volume 69.43896615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 1.12165988 0.00000000 5.76536875 1
Mo Mo1 1 -0.51266264 1.56890310 6.92967022 1
Mo Mo2 1 1.39774789 0.00000000 1.23630569 1
Na Na3 1 2.76916615 1.56890310 3.76395313 1
[/CIF]
| BeMo2Na | Pm | 6 | monoclinic | m | 5,354.790956 | false |
[CIF]
data_Si4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95470830
_cell_length_b 5.95470830
_cell_length_c 5.95764104
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si4C5
_chemical_formula_sum 'Si8 C10'
_cell_volume 182.94727617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 2.45724346 4.25607052 4.46823078 1
C C1 1 1.04022138 0.00000000 4.46823078 1
C C2 1 -0.52011069 0.90085814 4.46823078 1
C C3 1 0.52011069 0.90085814 1.48941026 1
C C4 1 4.91448692 0.00000000 1.48941026 1
C C5 1 -2.45724346 4.25607052 1.48941026 1
C C6 1 -0.00000000 3.43795244 2.97882052 1
C C7 1 2.97735415 1.71897622 0.00000000 1
C C8 1 2.97735415 1.71897622 2.97882052 1
C C9 1 -0.00000000 3.43795244 0.00000000 1
Si Si10 1 0.00000000 0.00000000 2.97882052 1
Si Si11 1 0.00000000 0.00000000 0.00000000 1
Si Si12 1 1.52631390 2.64365322 4.46823078 1
Si Si13 1 2.90208050 0.00000000 4.46823078 1
Si Si14 1 -1.45104025 2.51327544 4.46823078 1
Si Si15 1 1.45104025 2.51327544 1.48941026 1
Si Si16 1 3.05262780 0.00000000 1.48941026 1
Si Si17 1 -1.52631390 2.64365322 1.48941026 1
[/CIF]
| C10Si8 | P6_3/mcm | 193 | hexagonal | 6/mmm | 3,129.529651 | false |
[CIF]
data_VCuB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47860124
_cell_length_b 3.47860124
_cell_length_c 2.99497272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCuB2
_chemical_formula_sum 'V1 Cu1 B2'
_cell_volume 36.24116638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 1.73930062 1.49748636 1
B B1 1 1.73930062 0.00000000 1.49748636 1
Cu Cu2 1 1.73930062 1.73930062 0.00000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| B2CuV | P4/mmm | 123 | tetragonal | 4/mmm | 6,236.420279 | false |
[CIF]
data_HfZrIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23185632
_cell_length_b 5.23185632
_cell_length_c 4.80038299
_cell_angle_alpha 99.27428024
_cell_angle_beta 99.27428024
_cell_angle_gamma 33.89724063
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZrIr2
_chemical_formula_sum 'Hf1 Zr1 Ir2'
_cell_volume 72.23359993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 1.98391830 -0.00000000 3.82768458 1
Ir Ir1 1 -0.72058092 -0.00000000 4.52298850 1
Ir Ir2 1 7.20360239 -0.00000000 1.36993993 1
Zr Zr3 1 4.52501434 -0.00000000 2.10879486 1
[/CIF]
| HfIr2Zr | Cm | 8 | monoclinic | m | 15,037.853718 | false |
[CIF]
data_KPbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39790144
_cell_length_b 4.39790144
_cell_length_c 6.52212605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.78119734
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPbCl2
_chemical_formula_sum 'K1 Pb1 Cl2'
_cell_volume 125.87333964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.75191152 1
Cl Cl1 1 3.00549758 0.00000000 4.24004634 1
K K2 1 0.00000000 0.00000000 3.97561313 1
Pb Pb3 1 3.00549758 0.00000000 0.81561808 1
[/CIF]
| Cl2KPb | Cmm2 | 35 | orthorhombic | mm2 | 4,184.604411 | false |
[CIF]
data_LaAlCoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66750001
_cell_length_b 4.66750001
_cell_length_c 4.66750001
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlCoNi
_chemical_formula_sum 'La1 Al1 Co1 Ni1'
_cell_volume 71.90150577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 3.30042091 3.30042091 3.30042091 1
La La2 1 1.65021046 1.65021045 1.65021045 1
Ni Ni3 1 4.95063137 4.95063137 4.95063137 1
[/CIF]
| AlCoLaNi | F-43m | 216 | cubic | -43m | 6,547.64333 | false |
[CIF]
data_Sr2ScNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67976560
_cell_length_b 6.67976560
_cell_length_c 5.94572583
_cell_angle_alpha 115.87168249
_cell_angle_beta 115.87168249
_cell_angle_gamma 31.98336117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ScNi
_chemical_formula_sum 'Sr2 Sc1 Ni1'
_cell_volume 125.20818784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 4.71012585 0.00000000 2.66098884 1
Sc Sc1 1 9.77180976 0.00000000 1.69551542 1
Sr Sr2 1 -2.61003420 0.00000000 5.28678770 1
Sr Sr3 1 0.64465170 0.00000000 3.60141895 1
[/CIF]
| NiScSr2 | Cm | 8 | monoclinic | m | 3,698.6926 | false |
[CIF]
data_HfZnNiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42898418
_cell_length_b 4.42898418
_cell_length_c 4.42898418
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZnNiOs
_chemical_formula_sum 'Hf1 Zn1 Ni1 Os1'
_cell_volume 61.43238697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 3.13176475 3.13176475 3.13176475 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 4.69764713 4.69764713 4.69764713 1
Zn Zn3 1 1.56588238 1.56588238 1.56588237 1
[/CIF]
| HfNiOsZn | F-43m | 216 | cubic | -43m | 13,320.379246 | false |
[CIF]
data_NaLiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04824270
_cell_length_b 4.13159666
_cell_length_c 6.19562668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiAs2
_chemical_formula_sum 'Na1 Li1 As2'
_cell_volume 78.02840002
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 1.52412135 2.06579833 4.96153659 1
As As1 1 1.52412135 2.06579833 1.23409009 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Na Na3 1 0.00000000 0.00000000 3.09781334 1
[/CIF]
| As2LiNa | Pmmm | 47 | orthorhombic | mmm | 3,825.907565 | false |
[CIF]
data_OsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75256702
_cell_length_b 5.75256702
_cell_length_c 5.75256702
_cell_angle_alpha 150.63492017
_cell_angle_beta 150.63492017
_cell_angle_gamma 42.01020085
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsC
_chemical_formula_sum 'Os2 C2'
_cell_volume 45.66796677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.00000000 1.45806388 2.68515022 1
C C1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 1.45806388 0.00000000 2.68515022 1
Os Os3 1 -0.00000000 -0.00000000 5.37030043 1
[/CIF]
| C2Os2 | I4_1/amd | 141 | tetragonal | 4/mmm | 14,707.402451 | false |
[CIF]
data_LaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18493231
_cell_length_b 6.18493231
_cell_length_c 6.18493231
_cell_angle_alpha 136.02603721
_cell_angle_beta 136.02603721
_cell_angle_gamma 63.94008387
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSn3
_chemical_formula_sum 'La1 Sn3'
_cell_volume 112.53544551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 -0.00000000 5.24683306 1
Sn Sn1 1 -0.00000000 2.31561337 2.62341653 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 2.31561337 -0.00000000 2.62341653 1
[/CIF]
| LaSn3 | I4/mmm | 139 | tetragonal | 4/mmm | 7,304.593975 | false |
[CIF]
data_Ca2MgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.80488897
_cell_length_b 11.80488897
_cell_length_c 11.80488897
_cell_angle_alpha 16.80220234
_cell_angle_beta 16.80220234
_cell_angle_gamma 16.80220234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgZr
_chemical_formula_sum 'Ca2 Mg1 Zr1'
_cell_volume 119.89995345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.23322838 1
Ca Ca1 1 -0.00000000 0.00000000 8.50218154 1
Mg Mg2 1 -0.00000000 0.00000000 17.25854023 1
Zr Zr3 1 0.00000000 0.00000000 26.36663885 1
[/CIF]
| Ca2MgZr | R3m | 160 | trigonal | 3m | 2,710.114371 | false |
[CIF]
data_Al2CoPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69555207
_cell_length_b 5.69555207
_cell_length_c 3.11821019
_cell_angle_alpha 104.14219090
_cell_angle_beta 104.14219090
_cell_angle_gamma 124.15185247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CoPb
_chemical_formula_sum 'Al2 Co1 Pb1'
_cell_volume 71.41286132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 1.33361665 2.51620646 0.00000000 1
Al Al1 1 1.33361665 -2.51620646 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 2.66723331 -0.00000000 0.00000000 1
[/CIF]
| Al2CoPb | C2/m | 12 | monoclinic | 2/m | 7,443.090155 | false |
[CIF]
data_As2SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91536421
_cell_length_b 4.91536421
_cell_length_c 3.47430982
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2SeBr
_chemical_formula_sum 'As2 Se1 Br1'
_cell_volume 83.94212317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 2.45768210 1.73715491 1
As As1 1 2.45768210 0.00000000 1.73715491 1
Br Br2 1 2.45768210 2.45768210 0.00000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| As2BrSe | P4/mmm | 123 | tetragonal | 4/mmm | 6,106.831068 | false |
[CIF]
data_MnCu2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30319406
_cell_length_b 3.30319406
_cell_length_c 5.98675315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCu2Br
_chemical_formula_sum 'Mn1 Cu2 Br1'
_cell_volume 65.32200840
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.00000000 0.00000000 2.99337658 1
Cu Cu1 1 1.65159703 1.65159703 4.76075130 1
Cu Cu2 1 1.65159703 1.65159703 1.22600185 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BrCu2Mn | P4/mmm | 123 | tetragonal | 4/mmm | 6,658.578406 | false |
[CIF]
data_YAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86607927
_cell_length_b 4.86607927
_cell_length_c 4.86607927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3Ag
_chemical_formula_sum 'Y1 Al3 Ag1'
_cell_volume 115.22256484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 2.43303964 0.00000000 2.43303964 1
Al Al2 1 2.43303964 2.43303964 0.00000000 1
Al Al3 1 0.00000000 2.43303964 2.43303964 1
Ag Ag4 1 2.43303964 2.43303964 2.43303964 1
[/CIF]
| AgAl3Y | Pm-3m | 221 | cubic | m-3m | 4,002.364422 | false |
[CIF]
data_AlSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33404134
_cell_length_b 4.33404134
_cell_length_c 4.90612054
_cell_angle_alpha 100.04990287
_cell_angle_beta 100.04990287
_cell_angle_gamma 40.94195468
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSiPt2
_chemical_formula_sum 'Al1 Si1 Pt2'
_cell_volume 59.33249519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 1.36402758 0.00000000 3.60238970 1
Pt Pt2 1 5.84280371 0.00000000 1.21786793 1
Si Si3 1 3.60341564 0.00000000 2.41012881 1
[/CIF]
| AlPt2Si | C2/m | 12 | monoclinic | 2/m | 12,460.796954 | false |
[CIF]
data_Be2SeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91075405
_cell_length_b 3.91075405
_cell_length_c 6.51495291
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.59356337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2SeCl
_chemical_formula_sum 'Be2 Se1 Cl1'
_cell_volume 75.66082801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 1.63437492 0.00000000 4.76540029 1
Be Be1 1 1.63437492 0.00000000 1.74955262 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.00000000 0.00000000 3.25747645 1
[/CIF]
| Be2ClSe | Cmmm | 65 | orthorhombic | mmm | 2,906.621862 | false |
[CIF]
data_BaSnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14073489
_cell_length_b 5.14073489
_cell_length_c 5.14073489
_cell_angle_alpha 127.12637654
_cell_angle_beta 112.44924468
_cell_angle_gamma 90.83425812
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnIr2
_chemical_formula_sum 'Ba1 Sn1 Ir2'
_cell_volume 94.41214955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 3.60848825 1
Ir Ir1 1 2.28870951 0.00000000 1.42333182 1
Ir Ir2 1 0.00000000 2.85793222 2.18515643 1
Sn Sn3 1 0.00000000 0.00000000 -0.00000000 1
[/CIF]
| BaIr2Sn | Immm | 71 | orthorhombic | mmm | 11,264.727279 | false |
[CIF]
data_TcTeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05404575
_cell_length_b 3.05404575
_cell_length_c 9.38220536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcTeSe2
_chemical_formula_sum 'Tc1 Te1 Se2'
_cell_volume 87.50966308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se Se0 1 0.00000000 0.00000000 0.04193883 1
Se Se1 1 1.52702288 1.52702288 3.06633157 1
Tc Tc2 1 0.00000000 0.00000000 4.54959219 1
Te Te3 1 1.52702288 1.52702288 6.41544535 1
[/CIF]
| Se2TcTe | P4mm | 99 | tetragonal | 4mm | 7,294.676963 | false |
[CIF]
data_NaWSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85408041
_cell_length_b 5.85408041
_cell_length_c 5.85408041
_cell_angle_alpha 141.32752191
_cell_angle_beta 141.32752191
_cell_angle_gamma 55.84308309
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaWSe2
_chemical_formula_sum 'Na1 W1 Se2'
_cell_volume 77.73821919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 1.93835201 0.00000000 2.58630240 1
Se Se2 1 0.00000000 0.00000000 5.17260480 1
W W3 1 0.00000000 1.93835201 2.58630240 1
[/CIF]
| NaSe2W | I-4m2 | 119 | tetragonal | -42m | 7,791.29298 | false |
[CIF]
data_AlVCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02731300
_cell_length_b 6.02731300
_cell_length_c 4.21141505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVCu
_chemical_formula_sum 'Al3 V3 Cu3'
_cell_volume 132.49703713
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 3.03772082 0.00000000 0.00000000 1
Al Al1 1 -1.51886041 2.63074340 0.00000000 1
Al Al2 1 1.49479609 2.58906278 0.00000000 1
Cu Cu3 1 1.40288525 0.00000000 2.10570753 1
Cu Cu4 1 -0.70144262 1.21493426 2.10570753 1
Cu Cu5 1 2.31221388 4.00487191 2.10570753 1
V V6 1 -0.00000000 3.47987078 2.10570753 1
V V7 1 3.01365650 1.73993539 2.10570753 1
V V8 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al3Cu3V3 | P-62m | 189 | hexagonal | -6m2 | 5,319.916091 | false |
[CIF]
data_FeReP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08906788
_cell_length_b 4.08906788
_cell_length_c 4.08906788
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeReP2
_chemical_formula_sum 'Fe1 Re1 P2'
_cell_volume 48.34571236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 1.44570382 1.44570382 1.44570382 1
P P2 1 4.33711145 4.33711145 4.33711145 1
Re Re3 1 2.89140763 2.89140763 2.89140763 1
[/CIF]
| FeP2Re | Fm-3m | 225 | cubic | m-3m | 10,441.527514 | false |
[CIF]
data_NbHgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50139012
_cell_length_b 4.50139012
_cell_length_c 4.50139012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbHgAu
_chemical_formula_sum 'Nb1 Hg1 Au1'
_cell_volume 64.49483899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 4.77444522 4.77444522 4.77444522 1
Hg Hg1 1 3.18296348 3.18296348 3.18296348 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuHgNb | F-43m | 216 | cubic | -43m | 12,627.876902 | false |
[CIF]
data_KBeTcIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52990679
_cell_length_b 4.52990679
_cell_length_c 4.52990679
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBeTcIr
_chemical_formula_sum 'K1 Be1 Tc1 Ir1'
_cell_volume 65.72836054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 3.20312781 3.20312781 3.20312781 1
K K2 1 1.60156391 1.60156390 1.60156391 1
Tc Tc3 1 4.80469172 4.80469172 4.80469172 1
[/CIF]
| BeIrKTc | F-43m | 216 | cubic | -43m | 8,570.284988 | false |
[CIF]
data_Ga3BiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44605189
_cell_length_b 5.44605189
_cell_length_c 5.44605189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3BiW
_chemical_formula_sum 'Ga3 Bi1 W1'
_cell_volume 161.52707358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 2.72302594 0.00000000 2.72302594 1
Ga Ga1 1 2.72302594 2.72302594 0.00000000 1
Ga Ga2 1 0.00000000 2.72302594 2.72302594 1
Bi Bi3 1 2.72302594 2.72302594 2.72302594 1
W W4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiGa3W | Pm-3m | 221 | cubic | m-3m | 6,188.602902 | false |
[CIF]
data_SrBeCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97715314
_cell_length_b 2.97715314
_cell_length_c 6.67669811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBeCo2
_chemical_formula_sum 'Sr1 Be1 Co2'
_cell_volume 59.17851856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 1.48857657 1.48857657 1.09525384 1
Co Co2 1 1.48857657 1.48857657 5.58144427 1
Sr Sr3 1 0.00000000 0.00000000 3.33834906 1
[/CIF]
| BeCo2Sr | P4/mmm | 123 | tetragonal | 4/mmm | 6,018.793089 | false |
[CIF]
data_Cs3CaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24628231
_cell_length_b 8.24628231
_cell_length_c 8.24628231
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3CaCl
_chemical_formula_sum 'Cs3 Ca1 Cl1'
_cell_volume 560.75686120
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 4.12314115 0.00000000 4.12314115 1
Cs Cs1 1 4.12314115 4.12314115 0.00000000 1
Cs Cs2 1 0.00000000 4.12314115 4.12314115 1
Ca Ca3 1 4.12314115 4.12314115 4.12314115 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CaClCs3 | Pm-3m | 221 | cubic | m-3m | 1,404.363131 | false |
[CIF]
data_ScTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26103758
_cell_length_b 5.26103758
_cell_length_c 6.34676100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTl2
_chemical_formula_sum 'Sc2 Tl4'
_cell_volume 152.13375491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 2.63051879 1.51873073 4.76007075 1
Sc Sc1 1 0.00000000 3.03746146 1.58669025 1
Tl Tl2 1 0.00000000 0.00000000 3.17338050 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Tl Tl4 1 2.63051879 1.51873073 1.58669025 1
Tl Tl5 1 0.00000000 3.03746146 4.76007075 1
[/CIF]
| Sc2Tl4 | P6_3/mmc | 194 | hexagonal | 6/mmm | 9,904.757255 | false |
[CIF]
data_LaYPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54678920
_cell_length_b 6.54678920
_cell_length_c 6.54678920
_cell_angle_alpha 138.34647720
_cell_angle_beta 138.34647720
_cell_angle_gamma 60.37276502
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYPb2
_chemical_formula_sum 'La1 Y1 Pb2'
_cell_volume 122.64295313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 2.32766872 -0.00000000 2.82950374 1
Pb Pb1 1 0.00000000 -0.00000000 5.65900747 1
Pb Pb2 1 0.00000000 2.32766872 2.82950374 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| LaPb2Y | I-4m2 | 119 | tetragonal | -42m | 8,695.29768 | false |
[CIF]
data_Y2HfCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51904347
_cell_length_b 4.33457156
_cell_length_c 6.16946100
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.94345470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2HfCo
_chemical_formula_sum 'Y2 Hf1 Co1'
_cell_volume 91.71506825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 -0.69094674 0.00000000 3.00635242 1
Y Y2 1 1.08052894 2.16728578 4.64766030 1
Y Y3 1 1.05662104 2.16728578 1.36504454 1
[/CIF]
| CoHfY2 | P2/m | 10 | monoclinic | 2/m | 7,517.998712 | false |
[CIF]
data_LiFeNiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01354373
_cell_length_b 4.01354373
_cell_length_c 4.01354373
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeNiOs
_chemical_formula_sum 'Li1 Fe1 Ni1 Os1'
_cell_volume 45.71608176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 2.83800399 2.83800399 2.83800399 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 4.25700599 4.25700598 4.25700598 1
Os Os3 1 1.41900199 1.41900199 1.41900199 1
[/CIF]
| FeLiNiOs | F-43m | 216 | cubic | -43m | 11,322.178458 | false |
[CIF]
data_La2MnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04796206
_cell_length_b 5.84846565
_cell_length_c 5.84846565
_cell_angle_alpha 42.27261336
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MnP
_chemical_formula_sum 'La2 Mn1 P1'
_cell_volume 93.13549233
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 2.02398103 0.00000000 1.25271425 1
La La1 1 0.00000000 0.00000000 4.28374729 1
Mn Mn2 1 2.02398103 -0.00000000 8.79813235 1
P P3 1 0.00000000 0.00000000 7.60829142 1
[/CIF]
| La2MnP | Amm2 | 38 | orthorhombic | mm2 | 6,484.915971 | false |
[CIF]
data_VSnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36830716
_cell_length_b 4.36830716
_cell_length_c 3.55130238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSnSe
_chemical_formula_sum 'V1 Sn1 Se1'
_cell_volume 58.68736635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se Se0 1 -0.00000002 2.52204333 2.91409528 1
Sn Sn1 1 2.18415356 1.26102167 1.18873647 1
V V2 1 0.00000000 0.00000000 2.99977297 1
[/CIF]
| SeSnV | P3m1 | 156 | trigonal | 3m | 7,034.377817 | false |
[CIF]
data_BaInW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38189834
_cell_length_b 3.38189834
_cell_length_c 8.46517676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaInW2
_chemical_formula_sum 'Ba1 In1 W2'
_cell_volume 96.81822733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.69094917 1.69094917 4.11162761 1
In In1 1 0.00000000 0.00000000 6.84888831 1
W W2 1 1.69094917 1.69094917 0.30802332 1
W W3 1 0.00000000 0.00000000 1.42922591 1
[/CIF]
| BaInW2 | P4mm | 99 | tetragonal | 4mm | 10,630.688877 | false |
[CIF]
data_CoRuPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36005522
_cell_length_b 4.36005522
_cell_length_c 4.36005522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoRuPt2
_chemical_formula_sum 'Co1 Ru1 Pt2'
_cell_volume 58.60854908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 3.08302461 3.08302461 3.08302461 1
Pt Pt2 1 4.62453691 4.62453692 4.62453692 1
Ru Ru3 1 1.54151230 1.54151230 1.54151230 1
[/CIF]
| CoPt2Ru | F-43m | 216 | cubic | -43m | 15,587.841313 | false |
[CIF]
data_SnHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15535811
_cell_length_b 7.15535811
_cell_length_c 5.22370978
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.21311450
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnHg3
_chemical_formula_sum 'Sn2 Hg6'
_cell_volume 241.96947078
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 3.83334116 -5.06234807 3.91778234 1
Hg Hg1 1 3.83334116 5.06234807 1.30592745 1
Hg Hg2 1 2.39658001 3.69205501 3.91778234 1
Hg Hg3 1 5.27010231 -3.69205501 1.30592745 1
Hg Hg4 1 5.27010231 3.69205501 3.91778234 1
Hg Hg5 1 2.39658001 -3.69205501 1.30592745 1
Sn Sn6 1 3.83334116 0.73690015 1.30592745 1
Sn Sn7 1 3.83334116 -0.73690015 3.91778234 1
[/CIF]
| Hg6Sn2 | Cmcm | 63 | orthorhombic | mmm | 9,888.728382 | false |
[CIF]
data_La2MgNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42701672
_cell_length_b 5.42701672
_cell_length_c 5.42701672
_cell_angle_alpha 61.21166889
_cell_angle_beta 61.21166889
_cell_angle_gamma 61.21166889
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgNiO6
_chemical_formula_sum 'La2 Mg1 Ni1 O6'
_cell_volume 116.10369378
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 -0.00000000 3.31241845 1
La La1 1 0.00000000 0.00000000 9.85796963 1
Mg Mg2 1 -0.00000000 -0.00000000 -0.00000000 1
Ni Ni3 1 -0.00000000 -0.00000000 6.58519404 1
O O4 1 -1.48291340 -0.46636141 7.65811971 1
O O5 1 1.14533753 -1.05105997 7.65811971 1
O O6 1 0.33757587 1.51742138 7.65811971 1
O O7 1 1.48291340 0.46636141 5.51226838 1
O O8 1 -0.33757587 -1.51742138 5.51226838 1
O O9 1 -1.14533753 1.05105997 5.51226838 1
[/CIF]
| La2MgNiO6 | R-3 | 148 | trigonal | -3 | 6,533.330372 | false |
[CIF]
data_AgH4C4N3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90199460
_cell_length_b 7.23431669
_cell_length_c 14.43657400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgH4C4N3O2
_chemical_formula_sum 'Ag4 H16 C16 N12 O8'
_cell_volume 616.39692892
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 2.76552416 1.80857917 2.04077708 1
Ag Ag1 1 0.18547314 5.42573752 9.25906408 1
Ag Ag2 1 5.71652146 1.80857917 5.17750992 1
Ag Ag3 1 3.13647044 5.42573752 12.39579692 1
H H4 1 0.73302299 4.16162227 2.68357266 1
H H5 1 2.21797431 3.07269443 9.90185966 1
H H6 1 3.68402029 6.68985277 4.53471434 1
H H7 1 5.16897161 0.54446392 11.75300134 1
H H8 1 5.16897161 3.07269443 11.75300134 1
H H9 1 3.68402029 4.16162227 4.53471434 1
H H10 1 2.21797431 0.54446392 9.90185966 1
H H11 1 0.73302299 6.68985277 2.68357266 1
H H12 1 4.42658475 4.17144649 0.76207129 1
H H13 1 4.42640716 3.06287020 7.98035829 1
H H14 1 1.47558745 6.68002855 6.45621571 1
H H15 1 1.47540986 0.55428815 13.67450271 1
H H16 1 1.47540986 3.06287020 13.67450271 1
H H17 1 1.47558745 4.17144649 6.45621571 1
H H18 1 4.42640716 0.55428815 7.98035829 1
H H19 1 4.42658475 6.68002855 0.76207129 1
C C20 1 1.56382051 4.73135670 2.26586415 1
C C21 1 1.38717679 2.50296000 9.48415115 1
C C22 1 4.51481781 6.12011834 4.95242285 1
C C23 1 4.33817409 1.11419835 12.17070986 1
C C24 1 4.33817409 2.50296000 12.17070986 1
C C25 1 4.51481781 4.73135670 4.95242285 1
C C26 1 1.38717679 1.11419835 9.48415115 1
C C27 1 1.56382051 6.12011834 2.26586415 1
C C28 1 3.60089154 4.73060180 1.20359275 1
C C29 1 5.25210036 2.50371489 8.42187976 1
C C30 1 0.64989424 6.12087324 6.01469425 1
C C31 1 2.30110306 1.11344346 13.23298125 1
C C32 1 2.30110306 2.50371489 13.23298125 1
C C33 1 0.64989424 4.73060180 6.01469425 1
C C34 1 5.25210036 1.11344346 8.42187976 1
C C35 1 3.60089154 6.12087324 1.20359275 1
N N36 1 2.58277535 4.02904927 1.73417423 1
N N37 1 0.36822195 3.20526742 8.95246123 1
N N38 1 5.53377265 6.82242577 5.48411278 1
N N39 1 3.31921926 0.41189093 12.70239978 1
N N40 1 3.31921926 3.20526742 12.70239978 1
N N41 1 5.53377265 4.02904927 5.48411278 1
N N42 1 0.36822195 0.41189093 8.95246123 1
N N43 1 2.58277535 6.82242577 1.73417423 1
N N44 1 2.97062282 1.80857917 5.48403701 1
N N45 1 5.88236909 5.42573752 12.70232401 1
N N46 1 0.01962552 1.80857917 1.73424999 1
N N47 1 2.93137179 5.42573752 8.95253699 1
O O48 1 2.43067493 1.80857917 6.61486088 1
O O49 1 0.52032237 5.42573752 13.83314788 1
O O50 1 5.38167223 1.80857917 0.60342612 1
O O51 1 3.47131968 5.42573752 7.82171312 1
O O52 1 2.16753655 1.80857917 4.48070816 1
O O53 1 0.78346075 5.42573752 11.69899516 1
O O54 1 5.11853385 1.80857917 2.73757884 1
O O55 1 3.73445805 5.42573752 9.95586584 1
[/CIF]
| C16H16Ag4N12O8 | Pnma | 62 | orthorhombic | mmm | 2,521.11885 | true |
[CIF]
data_NaLi2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40842424
_cell_length_b 5.40842424
_cell_length_c 5.45865480
_cell_angle_alpha 105.43079292
_cell_angle_beta 105.43079292
_cell_angle_gamma 38.05591315
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi2Tl
_chemical_formula_sum 'Na1 Li2 Tl1'
_cell_volume 94.44739092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 1.33270233 0.00000000 3.70531149 1
Li Li1 1 7.35675498 0.00000000 1.53267740 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 4.34472865 -0.00000000 2.61899444 1
[/CIF]
| Li2NaTl | C2/m | 12 | monoclinic | 2/m | 4,241.657326 | false |
[CIF]
data_ReP2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06896506
_cell_length_b 3.06896506
_cell_length_c 5.93351844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReP2Pt
_chemical_formula_sum 'Re1 P2 Pt1'
_cell_volume 55.88511975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 1.53448253 1.53448253 1.39166017 1
P P1 1 1.53448253 1.53448253 4.54185827 1
Pt Pt2 1 0.00000000 0.00000000 2.96675922 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| P2PtRe | P4/mmm | 123 | tetragonal | 4/mmm | 13,170.148317 | false |
[CIF]
data_SmB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60758089
_cell_length_b 7.60758089
_cell_length_c 3.34589201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.15979489
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmB2
_chemical_formula_sum 'Sm2 B4'
_cell_volume 84.40240832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.70099501 0.00000000 1.67294601 1
B B1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 1.70099501 1.16301769 0.00000000 1
B B3 1 1.70099501 -1.16301769 0.00000000 1
Sm Sm4 1 1.70099501 5.36973805 1.67294601 1
Sm Sm5 1 1.70099501 -5.36973805 1.67294601 1
[/CIF]
| B4Sm2 | Cmmm | 65 | orthorhombic | mmm | 6,767.172535 | false |
[CIF]
data_TiZnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09211444
_cell_length_b 3.09211444
_cell_length_c 5.96589733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnRu2
_chemical_formula_sum 'Ti1 Zn1 Ru2'
_cell_volume 57.04096878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 1.54605722 1.54605722 4.47115196 1
Ru Ru1 1 1.54605722 1.54605722 1.49474537 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 0.00000000 0.00000000 2.98294866 1
[/CIF]
| Ru2TiZn | P4/mmm | 123 | tetragonal | 4/mmm | 9,181.338358 | false |
[CIF]
data_Al4ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18584686
_cell_length_b 5.18584686
_cell_length_c 5.18584686
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4ZnPt
_chemical_formula_sum 'Al4 Zn1 Pt1'
_cell_volume 98.61524660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 2.74803890 4.58585606 2.74803890 1
Al Al1 1 4.58585606 2.74803890 2.74803890 1
Al Al2 1 4.58585606 4.58585606 4.58585606 1
Al Al3 1 2.74803890 2.74803890 4.58585606 1
Pt Pt4 1 1.83347374 1.83347374 1.83347374 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al4PtZn | F-43m | 216 | cubic | -43m | 6,203.160913 | false |
[CIF]
data_CdBRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91545885
_cell_length_b 4.20248494
_cell_length_c 4.69683040
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdBRh2
_chemical_formula_sum 'Cd1 B1 Rh2'
_cell_volume 57.54637349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 1.45772943 0.00000000 2.34841520 1
Rh Rh2 1 1.45772943 2.10124247 0.00000000 1
Rh Rh3 1 0.00000000 2.10124247 2.34841520 1
[/CIF]
| BCdRh2 | Pmmm | 47 | orthorhombic | mmm | 9,494.467114 | false |
[CIF]
data_Tl2SbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50369146
_cell_length_b 3.50369146
_cell_length_c 9.69382735
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.84638480
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2SbCl
_chemical_formula_sum 'Tl2 Sb1 Cl1'
_cell_volume 118.98702385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.00000000 0.00000000 4.84691367 1
Tl Tl2 1 2.45911763 0.00000000 7.58309290 1
Tl Tl3 1 2.45911763 0.00000000 2.11073445 1
[/CIF]
| ClSbTl2 | Cmmm | 65 | orthorhombic | mmm | 7,898.602775 | false |
[CIF]
data_Ta2ReSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81193224
_cell_length_b 2.81193224
_cell_length_c 8.14990329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2ReSi
_chemical_formula_sum 'Ta2 Re1 Si1'
_cell_volume 64.44098313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 4.07495164 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 1.40596612 1.40596612 1.94336074 1
Ta Ta3 1 1.40596612 1.40596612 6.20654255 1
[/CIF]
| ReSiTa2 | P4/mmm | 123 | tetragonal | 4/mmm | 14,847.432005 | false |
[CIF]
data_NaMo4C4NO14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92329245
_cell_length_b 9.92329245
_cell_length_c 9.74136004
_cell_angle_alpha 99.36645632
_cell_angle_beta 99.36645632
_cell_angle_gamma 114.55047772
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMo4C4NO14
_chemical_formula_sum 'Na2 Mo8 C8 N2 O28'
_cell_volume 832.05050184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 3.89825700 2.59531755 4.64472250 1
Na Na1 1 3.89825700 -2.59531755 4.64472250 1
Mo Mo2 1 -0.01700988 2.33032771 5.67523779 1
Mo Mo3 1 -0.01700988 -2.33032771 5.67523779 1
Mo Mo4 1 7.81352388 -2.33032771 3.61420721 1
Mo Mo5 1 7.81352388 2.33032771 3.61420721 1
Mo Mo6 1 7.76642989 0.00000000 1.21723314 1
Mo Mo7 1 0.03008411 0.00000000 8.07221186 1
Mo Mo8 1 -0.14155879 -0.00000000 3.38042904 1
Mo Mo9 1 7.93807279 -0.00000000 5.90901596 1
C C10 1 1.68629490 -4.86664825 8.21239888 1
C C11 1 1.68629490 4.86664825 8.21239888 1
C C12 1 6.11021910 4.86664825 1.07704612 1
C C13 1 6.11021910 -4.86664825 1.07704612 1
C C14 1 5.36605459 -3.63183503 0.71800907 1
C C15 1 5.36605459 3.63183503 0.71800907 1
C C16 1 2.43045941 3.63183503 8.57143593 1
C C17 1 2.43045941 -3.63183503 8.57143593 1
N N18 1 5.36457100 -5.21137212 0.00000000 1
N N19 1 5.36457100 5.21137212 0.00000000 1
O O20 1 -0.34612417 0.00000000 5.50904033 1
O O21 1 8.14263817 -0.00000000 3.78040467 1
O O22 1 6.02984710 -0.00000000 1.40818697 1
O O23 1 1.76666690 -0.00000000 7.88125803 1
O O24 1 5.07659875 0.00000000 8.80522339 1
O O25 1 2.71991525 -0.00000000 0.48422161 1
O O26 1 9.94913020 0.00000000 1.70280172 1
O O27 1 -2.15261620 0.00000000 7.58664328 1
O O28 1 1.56246299 -0.00000000 3.21458457 1
O O29 1 6.23405101 0.00000000 6.07486043 1
O O30 1 4.85504222 -6.43228553 3.76026515 1
O O31 1 4.85504222 6.43228553 3.76026515 1
O O32 1 2.94147178 6.43228553 5.52917985 1
O O33 1 2.94147178 -6.43228553 5.52917985 1
O O34 1 1.71659674 2.29620846 5.52863177 1
O O35 1 1.71659674 -2.29620846 5.52863177 1
O O36 1 6.07991726 -2.29620846 3.76081323 1
O O37 1 6.07991726 2.29620846 3.76081323 1
O O38 1 8.04111119 1.87066527 1.76637868 1
O O39 1 8.04111119 -1.87066527 1.76637868 1
O O40 1 -0.24459719 -1.87066527 7.52306632 1
O O41 1 -0.24459719 1.87066527 7.52306632 1
O O42 1 4.92415273 -4.33604246 5.75800675 1
O O43 1 4.92415273 4.33604246 5.75800675 1
O O44 1 2.87236127 4.33604246 3.53143825 1
O O45 1 2.87236127 -4.33604246 3.53143825 1
O O46 1 4.15006563 -0.00000000 4.08063953 1
O O47 1 3.64644837 -0.00000000 5.20880547 1
[/CIF]
| C8Mo8N2Na2O28 | C2/m | 12 | monoclinic | 2/m | 2,765.551235 | true |
[CIF]
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15690480
_cell_length_b 3.15690480
_cell_length_c 7.36374939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgSn
_chemical_formula_sum 'Li2 Ag1 Sn1'
_cell_volume 73.38747921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 1.57845240 1.57845240 1.69777892 1
Li Li2 1 1.57845240 1.57845240 5.66597047 1
Sn Sn3 1 0.00000000 0.00000000 3.68187469 1
[/CIF]
| AgLi2Sn | P4/mmm | 123 | tetragonal | 4/mmm | 5,440.902489 | false |
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