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_MgZn4Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90873812
_cell_length_b 3.54605341
_cell_length_c 8.07645383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZn4Se
_chemical_formula_sum 'Mg2 Zn8 Se2'
_cell_volume 226.50259520
_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 5.93155359 0.00000000 4.80986488 1
Mg Mg1 1 1.97718453 0.00000000 3.26658895 1
Se Se2 1 5.93155359 0.00000000 2.17643809 1
Se Se3 1 1.97718453 0.00000000 5.90001574 1
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1
Zn Zn5 1 3.95436906 0.00000000 0.00000000 1
Zn Zn6 1 5.93155359 1.77302670 7.10996584 1
Zn Zn7 1 1.97718453 1.77302670 0.96648799 1
Zn Zn8 1 7.79460056 1.77302670 2.66868673 1
Zn Zn9 1 4.06850662 1.77302670 2.66868673 1
Zn Zn10 1 0.11413756 1.77302670 5.40776710 1
Zn Zn11 1 3.84023150 1.77302670 5.40776710 1
[/CIF]
| Mg2Se2Zn8 | Pmma | 51 | orthorhombic | mmm | 5,348.634022 | false |
[CIF]
data_TiCuRuW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34806865
_cell_length_b 4.34806865
_cell_length_c 4.34806865
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuRuW
_chemical_formula_sum 'Ti1 Cu1 Ru1 W1'
_cell_volume 58.12650094
_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 4.61182325 4.61182325 4.61182325 1
Ru Ru1 1 3.07454883 3.07454883 3.07454883 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 1.53727442 1.53727442 1.53727442 1
[/CIF]
| CuRuTiW | F-43m | 216 | cubic | -43m | 11,322.027197 | false |
[CIF]
data_Cd2RuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18473432
_cell_length_b 3.18473432
_cell_length_c 7.75160970
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2RuCl
_chemical_formula_sum 'Cd2 Ru1 Cl1'
_cell_volume 78.62095477
_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 1.59236716 1.59236716 5.62997405 1
Cd Cd1 1 1.59236716 1.59236716 2.12163565 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.00000000 0.00000000 3.87580485 1
[/CIF]
| Cd2ClRu | P4/mmm | 123 | tetragonal | 4/mmm | 7,632.71529 | false |
[CIF]
data_Pm2AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22669715
_cell_length_b 5.22669715
_cell_length_c 5.22669715
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2AlAs
_chemical_formula_sum 'Pm2 Al1 As1'
_cell_volume 100.96410795
_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
As As1 1 3.69583300 3.69583300 3.69583300 1
Pm Pm2 1 5.54374950 5.54374950 5.54374950 1
Pm Pm3 1 1.84791650 1.84791650 1.84791650 1
[/CIF]
| AlAsPm2 | Fm-3m | 225 | cubic | m-3m | 6,445.562539 | false |
[CIF]
data_PrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91177239
_cell_length_b 5.91177239
_cell_length_c 5.91177239
_cell_angle_alpha 58.25102434
_cell_angle_beta 58.25102434
_cell_angle_gamma 58.25102434
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPdO3
_chemical_formula_sum 'Pr2 Pd2 O6'
_cell_volume 140.24263926
_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
O O0 1 -1.19811011 -1.81795007 6.19786751 1
O O1 1 2.17344600 -0.12861875 6.19786751 1
O O2 1 -0.97533589 1.94656882 6.19786751 1
O O3 1 0.97533589 -1.94656882 8.47142149 1
O O4 1 -2.17344600 0.12861875 8.47142149 1
O O5 1 1.19811011 1.81795007 8.47142149 1
Pd Pd6 1 -0.00000000 0.00000000 2.29271452 1
Pd Pd7 1 -0.00000000 0.00000000 12.37657448 1
Pr Pr8 1 -0.00000000 -0.00000000 5.44743754 1
Pr Pr9 1 0.00000000 -0.00000000 9.22185146 1
[/CIF]
| O6Pd2Pr2 | R-3 | 148 | trigonal | -3 | 6,993.594027 | false |
[CIF]
data_LiMgRe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20627398
_cell_length_b 4.20627398
_cell_length_c 4.20627398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgRe3
_chemical_formula_sum 'Li1 Mg1 Re3'
_cell_volume 74.42051524
_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 2.10313699 0.00000000 1
Re Re1 1 0.00000000 0.00000000 2.10313699 1
Re Re2 1 2.10313699 0.00000000 0.00000000 1
Mg Mg3 1 2.10313699 2.10313699 2.10313699 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| LiMgRe3 | Pm-3m | 221 | cubic | m-3m | 13,161.655686 | false |
[CIF]
data_C2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65309058
_cell_length_b 5.65309058
_cell_length_c 3.66818364
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C2Br
_chemical_formula_sum 'C4 Br2'
_cell_volume 101.52046298
_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
Br Br0 1 0.00000000 3.26381337 2.75113773 1
Br Br1 1 2.82654529 1.63190668 0.91704591 1
C C2 1 0.00000000 0.00000000 1.83409182 1
C C3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 2.82654529 1.63190668 2.75113773 1
C C5 1 0.00000000 3.26381337 0.91704591 1
[/CIF]
| C4Br2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 3,399.751768 | false |
[CIF]
data_YSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79737439
_cell_length_b 4.79737439
_cell_length_c 4.79737439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSbRh
_chemical_formula_sum 'Y1 Sb1 Rh1'
_cell_volume 78.07209585
_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 1.69612798 1.69612798 1.69612798 1
Sb Sb1 1 5.08838394 5.08838394 5.08838394 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| RhSbY | F-43m | 216 | cubic | -43m | 6,669.444072 | false |
[CIF]
data_TiAlFeRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28628934
_cell_length_b 4.28628934
_cell_length_c 4.28628934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAlFeRe
_chemical_formula_sum 'Ti1 Al1 Fe1 Re1'
_cell_volume 55.68387569
_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
Fe Fe1 1 4.54629639 4.54629639 4.54629639 1
Re Re2 1 1.51543213 1.51543213 1.51543213 1
Ti Ti3 1 3.03086426 3.03086426 3.03086426 1
[/CIF]
| AlFeReTi | F-43m | 216 | cubic | -43m | 9,450.235244 | false |
[CIF]
data_BaCdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34534316
_cell_length_b 6.34534316
_cell_length_c 6.34534316
_cell_angle_alpha 139.35424997
_cell_angle_beta 139.35424997
_cell_angle_gamma 58.83510321
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdTe
_chemical_formula_sum 'Ba1 Cd1 Te1'
_cell_volume 107.37664898
_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 0.06307835 1
Cd Cd1 1 0.00000000 -0.00000000 3.56036825 1
Te Te2 1 -0.00000000 -0.00000000 7.43094564 1
[/CIF]
| BaCdTe | I4mm | 107 | tetragonal | 4mm | 5,835.388758 | false |
[CIF]
data_TaRuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15484821
_cell_length_b 3.15484821
_cell_length_c 8.80181059
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRuBr2
_chemical_formula_sum 'Ta1 Ru1 Br2'
_cell_volume 87.60501253
_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 8.17373178 1
Br Br1 1 1.57742410 1.57742410 2.82091895 1
Ru Ru2 1 0.00000000 0.00000000 4.78545209 1
Ta Ta3 1 1.57742410 1.57742410 6.22442357 1
[/CIF]
| Br2RuTa | P4mm | 99 | tetragonal | 4mm | 8,374.739221 | false |
[CIF]
data_CaAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46716506
_cell_length_b 3.46716506
_cell_length_c 6.33067056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAgPd2
_chemical_formula_sum 'Ca1 Ag1 Pd2'
_cell_volume 76.10246935
_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 3.16533528 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 1.73358253 1.73358253 1.71506076 1
Pd Pd3 1 1.73358253 1.73358253 4.61560980 1
[/CIF]
| AgCaPd2 | P4/mmm | 123 | tetragonal | 4/mmm | 7,872.275169 | false |
[CIF]
data_CoTcMoPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33652034
_cell_length_b 4.33652034
_cell_length_c 4.33652034
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTcMoPd
_chemical_formula_sum 'Co1 Tc1 Mo1 Pd1'
_cell_volume 57.66458432
_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
Mo Mo1 1 3.06638294 3.06638294 3.06638294 1
Pd Pd2 1 1.53319147 1.53319147 1.53319147 1
Tc Tc3 1 4.59957441 4.59957441 4.59957441 1
[/CIF]
| CoMoPdTc | F-43m | 216 | cubic | -43m | 10,373.063206 | false |
[CIF]
data_SmMnNb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66340741
_cell_length_b 4.66340741
_cell_length_c 4.66340741
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMnNb2
_chemical_formula_sum 'Sm1 Mn1 Nb2'
_cell_volume 71.71253524
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 4.94629050 4.94629050 4.94629050 1
Nb Nb2 1 1.64876350 1.64876350 1.64876350 1
Sm Sm3 1 3.29752700 3.29752700 3.29752700 1
[/CIF]
| MnNb2Sm | Fm-3m | 225 | cubic | m-3m | 9,056.363283 | false |
[CIF]
data_ScGeAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78843101
_cell_length_b 3.78843101
_cell_length_c 5.84592572
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGeAs2
_chemical_formula_sum 'Sc1 Ge1 As2'
_cell_volume 83.90195076
_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 1.89421551 1.89421551 5.14496912 1
As As1 1 0.00000000 0.00000000 2.00652737 1
Ge Ge2 1 1.89421551 1.89421551 2.62002670 1
Sc Sc3 1 0.00000000 0.00000000 4.84329106 1
[/CIF]
| As2GeSc | P4mm | 99 | tetragonal | 4mm | 5,293.000811 | false |
[CIF]
data_KHfTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77260752
_cell_length_b 4.77260752
_cell_length_c 4.77260752
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHfTc
_chemical_formula_sum 'K1 Hf1 Tc1'
_cell_volume 76.86916531
_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 1.68737157 1.68737157 1.68737157 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 5.06211471 5.06211471 5.06211471 1
[/CIF]
| HfKTc | F-43m | 216 | cubic | -43m | 6,836.960952 | false |
[CIF]
data_Ta2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22022278
_cell_length_b 3.22022278
_cell_length_c 6.82118000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2SbP
_chemical_formula_sum 'Ta2 Sb1 P1'
_cell_volume 70.73450920
_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 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.00000000 0.00000000 3.41059000 1
Ta Ta2 1 1.61011139 1.61011139 5.39959943 1
Ta Ta3 1 1.61011139 1.61011139 1.42158057 1
[/CIF]
| PSbTa2 | P4/mmm | 123 | tetragonal | 4/mmm | 12,082.059426 | false |
[CIF]
data_CePrEu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05212720
_cell_length_b 6.05212720
_cell_length_c 6.05212720
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePrEu2
_chemical_formula_sum 'Ce1 Pr1 Eu2'
_cell_volume 156.75057555
_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
Eu Eu1 1 6.41925028 6.41925028 6.41925028 1
Eu Eu2 1 2.13975009 2.13975009 2.13975009 1
Pr Pr3 1 4.27950018 4.27950018 4.27950018 1
[/CIF]
| CeEu2Pr | Fm-3m | 225 | cubic | m-3m | 6,196.692188 | false |
[CIF]
data_TiReHgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84436802
_cell_length_b 4.84436802
_cell_length_c 4.84436802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiReHgBi
_chemical_formula_sum 'Ti1 Re1 Hg1 Bi1'
_cell_volume 80.38895564
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 5.13822821 5.13822821 5.13822821 1
Bi Bi2 1 3.42548548 3.42548548 3.42548548 1
Hg Hg3 1 1.71274274 1.71274274 1.71274274 1
[/CIF]
| BiHgReTi | F-43m | 216 | cubic | -43m | 13,295.317281 | false |
[CIF]
data_LaScAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03930145
_cell_length_b 5.03930145
_cell_length_c 5.03930145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaScAlPt
_chemical_formula_sum 'La1 Sc1 Al1 Pt1'
_cell_volume 90.48904788
_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
La La1 1 5.34498635 5.34498635 5.34498635 1
Pt Pt2 1 3.56332423 3.56332423 3.56332423 1
Sc Sc3 1 1.78166212 1.78166212 1.78166212 1
[/CIF]
| AlLaPtSc | F-43m | 216 | cubic | -43m | 7,449.050748 | false |
[CIF]
data_BeTlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88188005
_cell_length_b 5.88188005
_cell_length_c 5.88188005
_cell_angle_alpha 153.10194707
_cell_angle_beta 119.08265755
_cell_angle_gamma 67.79733902
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeTlP2
_chemical_formula_sum 'Be1 Tl1 P2'
_cell_volume 79.65428203
_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
P P1 1 1.36800882 -0.00000000 1.71237049 1
P P2 1 -0.00000000 2.98162333 3.16973839 1
Tl Tl3 1 -0.00000000 -0.00000000 4.88210888 1
[/CIF]
| BeP2Tl | Immm | 71 | orthorhombic | mmm | 5,740.028113 | false |
[CIF]
data_H5AuCSBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72877318
_cell_length_b 8.66881213
_cell_length_c 15.05498559
_cell_angle_alpha 89.30366862
_cell_angle_beta 89.32972701
_cell_angle_gamma 86.98000431
_symmetry_Int_Tables_number 1
_chemical_formula_structural H5AuCSBr3
_chemical_formula_sum 'H20 Au4 C4 S4 Br12'
_cell_volume 1007.13624990
_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
Br Br0 1 4.04037651 0.74576237 12.23665343 1
Br Br1 1 4.36448497 7.98453943 2.42509826 1
Br Br2 1 1.00947097 7.42325559 10.65271711 1
Br Br3 1 0.16083830 1.32221062 4.77158203 1
Br Br4 1 6.93782078 7.47542654 13.70645793 1
Br Br5 1 2.32950218 3.62001473 1.36007731 1
Br Br6 1 5.77358916 0.62646948 9.16810420 1
Br Br7 1 2.08068650 5.78364572 5.78407767 1
Br Br8 1 7.78535447 3.46101875 11.91262017 1
Br Br9 1 7.86082443 5.78325360 2.85655477 1
Br Br10 1 3.97919246 5.20119534 9.47558281 1
Br Br11 1 4.34745540 3.65720958 4.31753607 1
Au Au12 1 5.89608397 4.34129800 10.67971910 1
Au Au13 1 2.22148832 4.70512861 3.58578135 1
Au Au14 1 6.60773104 8.40005795 11.43774206 1
Au Au15 1 2.04806739 0.35195928 3.60988370 1
C C16 1 3.33407835 5.76123231 13.18326539 1
C C17 1 5.78120562 7.13887001 5.76073923 1
C C18 1 1.38994804 2.38068205 7.97525406 1
C C19 1 5.72447329 2.41815471 0.24220728 1
S S20 1 2.72642251 6.83861785 14.50175490 1
S S21 1 6.47444424 6.18545176 7.13153729 1
S S22 1 2.26183559 1.98943190 9.51258416 1
S S23 1 6.37659630 1.83486442 1.82691413 1
H H24 1 2.61276363 4.96583547 12.96933700 1
H H25 1 3.49612998 6.39173797 12.30383856 1
H H26 1 4.29209003 5.35817085 13.52749445 1
H H27 1 1.41011648 6.99635047 14.06690179 1
H H28 1 2.24718621 5.63448388 0.35034906 1
H H29 1 4.95128556 7.75847769 6.10745579 1
H H30 1 6.60265122 7.74619872 5.35856499 1
H H31 1 5.44603115 6.41211815 5.01561529 1
H H32 1 6.66822419 7.23875353 8.00767577 1
H H33 1 5.31325200 5.79925999 7.82116639 1
H H34 1 0.30782369 2.32247394 8.12133598 1
H H35 1 1.70870902 3.38511582 7.67451892 1
H H36 1 1.71032946 1.65742750 7.21868628 1
H H37 1 1.41825821 2.66969849 10.42598708 1
H H38 1 1.65453082 0.78199935 9.80022887 1
H H39 1 4.64724010 2.60212174 0.31436658 1
H H40 1 6.44628570 3.50717043 15.04374002 1
H H41 1 6.11744494 1.81655193 14.55348174 1
H H42 1 5.70862982 2.71469600 2.66593117 1
H H43 1 5.40857119 0.81748604 2.07682874 1
[/CIF]
| C4H20Au4Br12S4 | P1 | 1 | triclinic | 1 | 3,203.855939 | false |
[CIF]
data_GaHg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28850717
_cell_length_b 5.28850717
_cell_length_c 5.28850717
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaHg2Bi
_chemical_formula_sum 'Ga1 Hg2 Bi1'
_cell_volume 104.58858656
_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 1.86976964 1.86976964 1.86976964 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 5.60930892 5.60930892 5.60930892 1
Hg Hg3 1 3.73953928 3.73953928 3.73953928 1
[/CIF]
| BiGaHg2 | F-43m | 216 | cubic | -43m | 10,794.41824 | false |
[CIF]
data_As5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51890732
_cell_length_b 9.51890732
_cell_length_c 5.34784419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As5Pb3
_chemical_formula_sum 'As10 Pb6'
_cell_volume 419.64646993
_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
As As0 1 4.75945366 2.74787185 2.67392209 1
As As1 1 0.00000000 5.49574370 0.00000000 1
As As2 1 -0.00000000 5.49574370 2.67392209 1
As As3 1 4.75945366 2.74787185 0.00000000 1
As As4 1 -3.99709413 6.92317012 4.01088314 1
As As5 1 -0.76235953 1.32044544 1.33696105 1
As As6 1 0.76235953 1.32044544 4.01088314 1
As As7 1 7.99418826 0.00000000 4.01088314 1
As As8 1 1.52471906 0.00000000 1.33696105 1
As As9 1 3.99709413 6.92317012 1.33696105 1
Pb Pb10 1 -1.86615061 3.23226766 4.01088314 1
Pb Pb11 1 -2.89330305 5.01134789 1.33696105 1
Pb Pb12 1 2.89330305 5.01134789 4.01088314 1
Pb Pb13 1 3.73230121 0.00000000 4.01088314 1
Pb Pb14 1 5.78660611 0.00000000 1.33696105 1
Pb Pb15 1 1.86615061 3.23226766 1.33696105 1
[/CIF]
| As10Pb6 | P6_3/mcm | 193 | hexagonal | 6/mmm | 7,883.980544 | false |
[CIF]
data_LiYNb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53584172
_cell_length_b 5.53584172
_cell_length_c 5.53584172
_cell_angle_alpha 142.05491879
_cell_angle_beta 124.96347167
_cell_angle_gamma 68.79815516
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYNb2
_chemical_formula_sum 'Li1 Y1 Nb2'
_cell_volume 84.10810910
_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 2.15160274 1
Nb Nb1 1 0.00000000 2.55773238 4.42995410 1
Nb Nb2 1 0.00000000 -0.00000000 7.11519224 1
Y Y3 1 0.00000000 2.55773238 0.00649516 1
[/CIF]
| LiNb2Y | Imm2 | 44 | orthorhombic | mm2 | 5,560.781129 | false |
[CIF]
data_LiYBe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40357752
_cell_length_b 4.40357752
_cell_length_c 4.40357752
_cell_angle_alpha 121.12132554
_cell_angle_beta 119.07747667
_cell_angle_gamma 89.83705895
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYBe2
_chemical_formula_sum 'Li1 Y1 Be2'
_cell_volume 60.26618347
_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 6.16171398 1
Be Be1 1 -0.00000000 2.23241868 1.59439108 1
Li Li2 1 0.00000000 0.00000000 3.16961836 1
Y Y3 1 2.16436620 0.00000000 1.54717250 1
[/CIF]
| Be2LiY | Imm2 | 44 | orthorhombic | mm2 | 3,137.540633 | false |
[CIF]
data_NiHgPdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43876858
_cell_length_b 4.43876858
_cell_length_c 4.43876858
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiHgPdRu
_chemical_formula_sum 'Ni1 Hg1 Pd1 Ru1'
_cell_volume 61.84043139
_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 3.13868336 3.13868336 3.13868336 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 4.70802504 4.70802504 4.70802504 1
Ru Ru3 1 1.56934168 1.56934168 1.56934168 1
[/CIF]
| HgNiPdRu | F-43m | 216 | cubic | -43m | 12,533.797849 | false |
[CIF]
data_Zn2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16490919
_cell_length_b 4.16490919
_cell_length_c 4.00224676
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2InAu
_chemical_formula_sum 'Zn2 In1 Au1'
_cell_volume 69.42484760
_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 2.08245460 2.08245460 0.00000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.00000000 2.08245460 2.00112338 1
Zn Zn3 1 2.08245460 0.00000000 2.00112338 1
[/CIF]
| AuInZn2 | P4/mmm | 123 | tetragonal | 4/mmm | 10,585.007688 | false |
[CIF]
data_ScRe2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31098995
_cell_length_b 5.31098995
_cell_length_c 5.31098995
_cell_angle_alpha 145.92235473
_cell_angle_beta 132.29357310
_cell_angle_gamma 59.92001025
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScRe2Si
_chemical_formula_sum 'Sc1 Re2 Si1'
_cell_volume 61.51687959
_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 2.14773720 4.58547469 1
Re Re1 1 0.00000000 0.00000000 2.16739776 1
Sc Sc2 1 1.55622422 -0.00000000 4.55772900 1
Si Si3 1 0.00000000 -0.00000000 7.09461751 1
[/CIF]
| Re2ScSi | Imm2 | 44 | orthorhombic | mm2 | 12,024.278849 | false |
[CIF]
data_BaCa2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20682072
_cell_length_b 4.20682072
_cell_length_c 9.38513177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa2Pb
_chemical_formula_sum 'Ba1 Ca2 Pb1'
_cell_volume 166.09187324
_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 6.62391676 1
Ca Ca1 1 2.10341036 2.10341036 0.33536623 1
Ca Ca2 1 0.00000000 0.00000000 2.78477085 1
Pb Pb3 1 2.10341036 2.10341036 4.33364381 1
[/CIF]
| BaCa2Pb | P4mm | 99 | tetragonal | 4mm | 4,245.873662 | false |
[CIF]
data_Ba14Na7CaN6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.10833214
_cell_length_b 22.10833214
_cell_length_c 22.10833214
_cell_angle_alpha 29.88911273
_cell_angle_beta 29.88911273
_cell_angle_gamma 29.88911273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba14Na7CaN6
_chemical_formula_sum 'Ba28 Na14 Ca2 N12'
_cell_volume 2376.54138219
_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
Ba Ba0 1 -1.45246903 3.86063306 34.61312464 1
Ba Ba1 1 -4.06964082 0.67244145 28.70302627 1
Ba Ba2 1 4.06964082 -0.67244145 34.61312464 1
Ba Ba3 1 -0.00000000 0.00000000 28.32175752 1
Ba Ba4 1 -0.00000000 -0.00000000 59.97983298 1
Ba Ba5 1 -0.00000000 0.00000000 34.99439340 1
Ba Ba6 1 1.45246903 -3.86063306 28.70302627 1
Ba Ba7 1 -3.08421826 0.10350748 24.06043282 1
Ba Ba8 1 1.63174924 2.61925763 24.06043282 1
Ba Ba9 1 -3.08815222 0.48028194 32.75114438 1
Ba Ba10 1 1.12813975 -2.91455924 32.75114438 1
Ba Ba11 1 1.45246903 -2.72276510 24.06043282 1
Ba Ba12 1 -2.61323783 -2.81141714 43.30383620 1
Ba Ba13 1 3.74137758 -0.85742178 43.30383620 1
Ba Ba14 1 3.08815222 -0.48028194 30.56500653 1
Ba Ba15 1 -0.00000000 0.00000000 3.33631794 1
Ba Ba16 1 -1.63174924 -2.61925763 39.25571809 1
Ba Ba17 1 3.08421826 -0.10350748 39.25571809 1
Ba Ba18 1 1.96001247 2.43427730 32.75114438 1
Ba Ba19 1 2.61717179 3.18819160 28.70302627 1
Ba Ba20 1 1.12813975 -3.66883892 20.01231471 1
Ba Ba21 1 -1.12813975 2.91455924 30.56500653 1
Ba Ba22 1 -1.96001247 -2.43427730 30.56500653 1
Ba Ba23 1 -1.45246903 2.72276510 39.25571809 1
Ba Ba24 1 -1.12813975 3.66883892 43.30383620 1
Ba Ba25 1 -2.61717179 -3.18819160 34.61312464 1
Ba Ba26 1 2.61323783 2.81141714 20.01231471 1
Ba Ba27 1 -3.74137758 0.85742178 20.01231471 1
Na Na28 1 -0.00000000 0.00000000 21.22813255 1
Na Na29 1 4.04406438 -0.42112681 26.38172955 1
Na Na30 1 2.38673871 3.29169908 36.93442137 1
Na Na31 1 -0.00000000 0.00000000 49.27953010 1
Na Na32 1 -0.00000000 -0.00000000 17.62145465 1
Na Na33 1 -2.38673871 -3.29169908 26.38172955 1
Na Na34 1 0.00000000 0.00000000 52.88620801 1
Na Na35 1 -0.00000000 0.00000000 10.42994291 1
Na Na36 1 -0.00000000 -0.00000000 45.69469627 1
Na Na37 1 -0.00000000 0.00000000 42.08801837 1
Na Na38 1 -1.65732567 3.71282589 26.38172955 1
Na Na39 1 -0.00000000 0.00000000 14.03662081 1
Na Na40 1 1.65732567 -3.71282589 36.93442137 1
Na Na41 1 -4.04406438 0.42112681 36.93442137 1
Ca Ca42 1 0.00000000 0.00000000 0.00000000 1
Ca Ca43 1 -0.00000000 0.00000000 31.65807546 1
N N44 1 -0.74247492 4.62576876 40.71992519 1
N N45 1 0.74247492 -1.95762940 30.16723337 1
N N46 1 -1.32411933 -1.62181685 33.14891755 1
N N47 1 4.37727072 -1.66988224 40.71992519 1
N N48 1 2.06659425 -0.33581256 33.14891755 1
N N49 1 -2.06659425 0.33581256 30.16723337 1
N N50 1 -3.63479580 -2.95588652 40.71992519 1
N N51 1 1.32411933 1.62181685 30.16723337 1
N N52 1 -0.74247492 1.95762940 33.14891755 1
N N53 1 0.74247492 -4.62576876 22.59622573 1
N N54 1 3.63479580 2.95588652 22.59622573 1
N N55 1 -4.37727072 1.66988224 22.59622573 1
[/CIF]
| Ba28Ca2N12Na14 | R-3c | 167 | trigonal | -3m | 3,085.026731 | true |
[CIF]
data_CrHg2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27971616
_cell_length_b 4.27971616
_cell_length_c 4.07372720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrHg2Pd
_chemical_formula_sum 'Cr1 Hg2 Pd1'
_cell_volume 74.61426668
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.00000000 2.13985808 2.03686360 1
Hg Hg2 1 2.13985808 0.00000000 2.03686360 1
Pd Pd3 1 2.13985808 2.13985808 0.00000000 1
[/CIF]
| CrHg2Pd | P4/mmm | 123 | tetragonal | 4/mmm | 12,455.215873 | false |
[CIF]
data_Sr2Ti6N2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81102789
_cell_length_b 7.81102789
_cell_length_c 9.33673731
_cell_angle_alpha 98.89724795
_cell_angle_beta 98.89724795
_cell_angle_gamma 28.53049274
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ti6N2O11
_chemical_formula_sum 'Sr2 Ti6 N2 O11'
_cell_volume 268.59512654
_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
Sr Sr0 1 6.54696974 0.00000000 2.09247088 1
Sr Sr1 1 7.21618461 0.00000000 7.02914390 1
Ti Ti2 1 11.92889829 0.00000000 8.29961914 1
Ti Ti3 1 11.74685402 0.00000000 5.28114245 1
Ti Ti4 1 11.25477683 -0.00000000 2.17574021 1
Ti Ti5 1 2.41573914 -0.00000000 7.08159242 1
Ti Ti6 1 1.83441454 0.00000000 3.99893415 1
Ti Ti7 1 1.71292474 0.00000000 0.72353224 1
N N8 1 10.47960513 0.00000000 6.93509317 1
N N9 1 1.05722294 0.00000000 8.32157156 1
O O10 1 13.10816648 -0.00000000 6.53278876 1
O O11 1 12.60518372 -0.00000000 3.52913665 1
O O12 1 12.52688774 0.00000000 0.87764119 1
O O13 1 4.18102615 0.00000000 8.24781794 1
O O14 1 3.73252487 0.00000000 5.20435375 1
O O15 1 3.25880307 -0.00000000 2.24282471 1
O O16 1 9.96124032 0.00000000 3.93962573 1
O O17 1 9.47413996 -0.00000000 1.13354038 1
O O18 1 1.00343926 0.00000000 5.63870909 1
O O19 1 0.49351398 0.00000000 2.82100689 1
O O20 1 15.10534233 0.00000000 0.06452114 1
[/CIF]
| N2O11Sr2Ti6 | Cm | 8 | monoclinic | m | 4,120.194892 | false |
[CIF]
data_SrGaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15861297
_cell_length_b 5.15861297
_cell_length_c 5.15861297
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGaSe
_chemical_formula_sum 'Sr1 Ga1 Se1'
_cell_volume 97.06973375
_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 0.00000000 0.00000000 0.00000000 1
Se Se1 1 3.64769021 3.64769021 3.64769021 1
Sr Sr2 1 5.47153532 5.47153532 5.47153531 1
[/CIF]
| GaSeSr | F-43m | 216 | cubic | -43m | 4,042.355407 | false |
[CIF]
data_TcNi2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37231945
_cell_length_b 4.37231945
_cell_length_c 4.37231945
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcNi2Pb
_chemical_formula_sum 'Tc1 Ni2 Pb1'
_cell_volume 59.10451467
_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 4.63754509 4.63754510 4.63754510 1
Ni Ni1 1 1.54584836 1.54584836 1.54584837 1
Pb Pb2 1 3.09169673 3.09169673 3.09169673 1
Tc Tc3 1 -0.00000000 -0.00000000 0.00000000 1
[/CIF]
| Ni2PbTc | Fm-3m | 225 | cubic | m-3m | 11,898.019548 | false |
[CIF]
data_CaIn2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65257769
_cell_length_b 5.65257769
_cell_length_c 5.45338445
_cell_angle_alpha 93.25970080
_cell_angle_beta 93.25970080
_cell_angle_gamma 30.65882698
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2W
_chemical_formula_sum 'Ca1 In2 W1'
_cell_volume 88.69706335
_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 2.43916018 -0.00000000 4.07243630 1
In In1 1 10.54458403 -0.00000000 5.40733601 1
In In2 1 8.17698263 -0.00000000 1.42727090 1
W W3 1 5.29279771 -0.00000000 2.70270082 1
[/CIF]
| CaIn2W | Cm | 8 | monoclinic | m | 8,491.195845 | false |
[CIF]
data_Y2TeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48256279
_cell_length_b 5.48256279
_cell_length_c 5.48256279
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TeBr
_chemical_formula_sum 'Y2 Te1 Br1'
_cell_volume 116.52949001
_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
Te Te1 1 1.93837867 1.93837867 1.93837867 1
Y Y2 1 3.87675733 3.87675733 3.87675733 1
Y Y3 1 5.81513600 5.81513600 5.81513599 1
[/CIF]
| BrTeY2 | F-43m | 216 | cubic | -43m | 5,490.728336 | false |
[CIF]
data_NbCrNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61245437
_cell_length_b 4.61245437
_cell_length_c 4.61245437
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrNiBi
_chemical_formula_sum 'Nb1 Cr1 Ni1 Bi1'
_cell_volume 69.38750151
_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
Nb Nb0 1 3.26149776 3.26149776 3.26149776 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 4.89224664 4.89224664 4.89224664 1
Bi Bi3 1 1.63074888 1.63074888 1.63074888 1
[/CIF]
| BiCrNbNi | F-43m | 216 | cubic | -43m | 9,873.522118 | false |
[CIF]
data_NaLiAlRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46481990
_cell_length_b 4.46481990
_cell_length_c 4.46481990
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiAlRh
_chemical_formula_sum 'Na1 Li1 Al1 Rh1'
_cell_volume 62.93566690
_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 1.57855222 1.57855221 1.57855221 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Na Na2 1 4.73565664 4.73565664 4.73565664 1
Rh Rh3 1 3.15710443 3.15710443 3.15710443 1
[/CIF]
| AlLiNaRh | F-43m | 216 | cubic | -43m | 4,216.745871 | false |
[CIF]
data_LaPt2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79074678
_cell_length_b 3.79074678
_cell_length_c 6.58517774
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPt2Pb
_chemical_formula_sum 'La1 Pt2 Pb1'
_cell_volume 94.62743125
_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 2.90350904 1
Pb Pb1 1 1.89537339 1.89537339 5.40665923 1
Pt Pt2 1 0.00000000 0.00000000 6.54519504 1
Pt Pt3 1 1.89537339 1.89537339 1.60758097 1
[/CIF]
| LaPbPt2 | P4mm | 99 | tetragonal | 4mm | 12,920.258369 | false |
[CIF]
data_SiTc2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36374185
_cell_length_b 5.36374185
_cell_length_c 5.36374185
_cell_angle_alpha 147.34426140
_cell_angle_beta 135.65397166
_cell_angle_gamma 56.14732802
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiTc2As
_chemical_formula_sum 'Si1 Tc2 As1'
_cell_volume 57.78579528
_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 1.50792771 -0.00000000 4.63319851 1
Si Si1 1 -0.00000000 0.00000000 7.23409380 1
Tc Tc2 1 -0.00000000 2.02430121 4.66432001 1
Tc Tc3 1 0.00000000 -0.00000000 2.39903384 1
[/CIF]
| AsSiTc2 | Imm2 | 44 | orthorhombic | mm2 | 8,644.382747 | false |
[CIF]
data_TlGaBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45574742
_cell_length_b 5.45574742
_cell_length_c 5.45574742
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlGaBi2
_chemical_formula_sum 'Tl1 Ga1 Bi2'
_cell_volume 114.82799217
_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 1.92889800 1.92889800 1.92889800 1
Bi Bi1 1 5.78669400 5.78669400 5.78669400 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 3.85779600 3.85779600 3.85779600 1
[/CIF]
| Bi2GaTl | Fm-3m | 225 | cubic | m-3m | 10,008.051474 | false |
[CIF]
data_Li2TlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66596148
_cell_length_b 4.66596148
_cell_length_c 4.66596148
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlAu
_chemical_formula_sum 'Li2 Tl1 Au1'
_cell_volume 71.83042703
_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 1.64966650 1.64966650 1.64966650 1
Li Li1 1 4.94899950 4.94899950 4.94899950 1
Tl Tl2 1 3.29933300 3.29933300 3.29933300 1
Au Au3 1 -0.00000000 -0.00000000 0.00000000 1
[/CIF]
| AuLi2Tl | Fm-3m | 225 | cubic | m-3m | 9,599.117932 | false |
[CIF]
data_TiCd2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34407246
_cell_length_b 5.34407246
_cell_length_c 2.82550014
_cell_angle_alpha 91.57536048
_cell_angle_beta 91.57536048
_cell_angle_gamma 116.83790820
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCd2W
_chemical_formula_sum 'Ti1 Cd2 W1'
_cell_volume 71.90275102
_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 1.32519429 -2.27630827 1.41080217 1
Cd Cd1 1 1.32519429 2.27630827 1.41080217 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 2.79871274 -0.00000000 0.00000000 1
[/CIF]
| Cd2TiW | C2/m | 12 | monoclinic | 2/m | 10,543.188248 | false |
[CIF]
data_LaAlIrOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69635881
_cell_length_b 4.69635881
_cell_length_c 4.69635881
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlIrOs
_chemical_formula_sum 'La1 Al1 Ir1 Os1'
_cell_volume 73.24345336
_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
Ir Ir1 1 4.98124074 4.98124074 4.98124074 1
La La2 1 3.32082716 3.32082716 3.32082716 1
Os Os3 1 1.66041358 1.66041358 1.66041358 1
[/CIF]
| AlIrLaOs | F-43m | 216 | cubic | -43m | 12,431.555327 | false |
[CIF]
data_FeTcRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67754063
_cell_length_b 2.67754063
_cell_length_c 7.44614877
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeTcRh2
_chemical_formula_sum 'Fe1 Tc1 Rh2'
_cell_volume 53.38310717
_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 5.55471931 1
Rh Rh1 1 1.33877032 1.33877032 7.33450635 1
Rh Rh2 1 0.00000000 0.00000000 1.88707078 1
Tc Tc3 1 1.33877032 1.33877032 3.83907548 1
[/CIF]
| FeRh2Tc | P4mm | 99 | tetragonal | 4mm | 11,215.675722 | false |
[CIF]
data_ZrV2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26633527
_cell_length_b 5.26633527
_cell_length_c 5.26633527
_cell_angle_alpha 142.74923150
_cell_angle_beta 132.01161457
_cell_angle_gamma 62.27197113
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrV2Se
_chemical_formula_sum 'Zr1 V2 Se1'
_cell_volume 64.94580580
_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 0.00000000 1
V V1 1 0.00000000 2.14152389 2.22883175 1
V V2 1 1.68195782 -0.00000000 2.27884842 1
Zr Zr3 1 0.00000000 0.00000000 4.50768017 1
[/CIF]
| SeV2Zr | Immm | 71 | orthorhombic | mmm | 6,956.228761 | false |
[CIF]
data_ScTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79462096
_cell_length_b 5.79462096
_cell_length_c 5.79462096
_cell_angle_alpha 142.60778153
_cell_angle_beta 142.60778153
_cell_angle_gamma 53.91433356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTeAs
_chemical_formula_sum 'Sc1 Te1 As1'
_cell_volume 71.28024803
_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 9.82866813 1
Sc Sc1 1 0.00000000 -0.00000000 3.72741201 1
Te Te2 1 0.00000000 -0.00000000 7.10396116 1
[/CIF]
| AsScTe | I4mm | 107 | tetragonal | 4mm | 5,765.216706 | false |
[CIF]
data_HfBCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92651767
_cell_length_b 3.92651767
_cell_length_c 4.33449101
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBCl2
_chemical_formula_sum 'Hf1 B1 Cl2'
_cell_volume 66.82719292
_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
Cl Cl1 1 0.00000000 1.96325884 2.16724550 1
Cl Cl2 1 1.96325884 0.00000000 2.16724550 1
Hf Hf3 1 1.96325884 1.96325884 0.00000000 1
[/CIF]
| BCl2Hf | P4/mmm | 123 | tetragonal | 4/mmm | 6,465.68964 | false |
[CIF]
data_LaYAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69385672
_cell_length_b 3.69385672
_cell_length_c 7.65618337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.11777004
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYAs2
_chemical_formula_sum 'La1 Y1 As2'
_cell_volume 101.73942791
_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 2.29650763 0.00000000 1.82864770 1
As As1 1 2.29650763 0.00000000 5.82753567 1
La La2 1 0.00000000 0.00000000 3.82809168 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| As2LaY | Cmmm | 65 | orthorhombic | mmm | 6,163.884514 | false |
[CIF]
data_RbPa2Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29036363
_cell_length_b 5.29036363
_cell_length_c 5.29036363
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPa2Ti
_chemical_formula_sum 'Rb1 Pa2 Ti1'
_cell_volume 104.69876890
_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
Pa Pa0 1 1.87042600 1.87042600 1.87042600 1
Pa Pa1 1 5.61127800 5.61127800 5.61127800 1
Rb Rb2 1 3.74085200 3.74085200 3.74085200 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Pa2RbTi | Fm-3m | 225 | cubic | m-3m | 9,443.242397 | false |
[CIF]
data_PmSm2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35699148
_cell_length_b 5.35699148
_cell_length_c 5.35699148
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmSm2As
_chemical_formula_sum 'Pm1 Sm2 As1'
_cell_volume 108.70458649
_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
Pm Pm1 1 3.78796500 3.78796500 3.78796500 1
Sm Sm2 1 5.68194750 5.68194750 5.68194750 1
Sm Sm3 1 1.89398250 1.89398250 1.89398250 1
[/CIF]
| AsPmSm2 | Fm-3m | 225 | cubic | m-3m | 7,953.166875 | false |
[CIF]
data_HfZr2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29591954
_cell_length_b 4.44745768
_cell_length_c 5.85962500
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.88839824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZr2Pt
_chemical_formula_sum 'Hf1 Zr2 Pt1'
_cell_volume 83.38201875
_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 -0.48925511 0.00000000 2.91976820 1
Pt Pt1 1 0.57341367 2.22372884 4.25269458 1
Zr Zr2 1 1.69060067 0.00000000 5.59999319 1
Zr Zr3 1 1.30084372 2.22372884 1.44834273 1
[/CIF]
| HfPtZr2 | Pm | 6 | monoclinic | m | 11,073.085861 | false |
[CIF]
data_K3(Cu4Se3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28747451
_cell_length_b 9.28747451
_cell_length_c 10.12500699
_cell_angle_alpha 104.60292686
_cell_angle_beta 104.60292686
_cell_angle_gamma 24.79873053
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3(Cu4Se3)2
_chemical_formula_sum 'K3 Cu8 Se6'
_cell_volume 353.89758113
_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 1.23614662 0.00000000 8.96959549 1
Cu Cu1 1 14.29186610 0.00000000 0.81224991 1
Cu Cu2 1 9.01725835 0.00000000 7.64115153 1
Cu Cu3 1 6.51075437 0.00000000 2.14069387 1
Cu Cu4 1 -1.29692954 0.00000000 6.23362350 1
Cu Cu5 1 16.82494226 0.00000000 3.54822190 1
Cu Cu6 1 9.14229597 0.00000000 5.14570114 1
Cu Cu7 1 6.38571675 0.00000000 4.63614427 1
K K8 1 0.00000000 0.00000000 0.00000000 1
K K9 1 12.91661291 0.00000000 6.82288833 1
K K10 1 2.61139981 -0.00000000 2.95895708 1
Se Se11 1 11.86899713 0.00000000 0.23884381 1
Se Se12 1 3.65901558 0.00000000 9.54300160 1
Se Se13 1 6.56381782 0.00000000 7.00105173 1
Se Se14 1 8.96419490 0.00000000 2.78079367 1
Se Se15 1 1.19211567 0.00000000 6.33091550 1
Se Se16 1 14.33589704 0.00000000 3.45092990 1
[/CIF]
| Cu8K3Se6 | C2/m | 12 | monoclinic | 2/m | 5,158.652598 | false |
[CIF]
data_NaBeAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40019613
_cell_length_b 4.40019613
_cell_length_c 4.40019613
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBeAlMo
_chemical_formula_sum 'Na1 Be1 Al1 Mo1'
_cell_volume 60.24223910
_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 1.55570426 1.55570426 1.55570426 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 4.66711278 4.66711278 4.66711278 1
Na Na3 1 3.11140852 3.11140852 3.11140852 1
[/CIF]
| AlBeMoNa | F-43m | 216 | cubic | -43m | 4,270.918908 | false |
[CIF]
data_ErCo5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69903800
_cell_length_b 3.63311400
_cell_length_c 10.25059700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCo5P3
_chemical_formula_sum 'Er4 Co20 P12'
_cell_volume 435.69074698
_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
Er Er0 1 8.22291454 0.90827850 5.97543176 1
Er Er1 1 2.37339554 0.90827850 9.40046374 1
Er Er2 1 3.47612346 2.72483550 4.27516524 1
Er Er3 1 9.32564246 2.72483550 0.85013326 1
Co Co4 1 11.59187481 0.90827850 7.34561881 1
Co Co5 1 5.74235581 0.90827850 8.03027669 1
Co Co6 1 0.10716319 2.72483550 2.90497819 1
Co Co7 1 5.95668219 2.72483550 2.22032031 1
Co Co8 1 5.70190054 0.90827850 4.17271052 1
Co Co9 1 11.55141954 0.90827850 0.95258798 1
Co Co10 1 5.99713746 2.72483550 6.07788648 1
Co Co11 1 0.14761846 2.72483550 9.29800902 1
Co Co12 1 2.06314875 0.90827850 2.26657101 1
Co Co13 1 7.91266775 0.90827850 2.85872749 1
Co Co14 1 9.63588925 2.72483550 7.98402599 1
Co Co15 1 3.78637025 2.72483550 7.39186951 1
Co Co16 1 8.16853741 0.90827850 9.04750493 1
Co Co17 1 2.31901841 0.90827850 6.32839057 1
Co Co18 1 3.53050059 2.72483550 1.20309207 1
Co Co19 1 9.38001959 2.72483550 3.92220643 1
Co Co20 1 10.90135079 0.90827850 4.79449123 1
Co Co21 1 5.05183179 0.90827850 0.33080727 1
Co Co22 1 0.79768721 2.72483550 5.45610577 1
Co Co23 1 6.64720621 2.72483550 9.91978973 1
P P24 1 1.31380197 0.90827850 4.28676891 1
P P25 1 7.16332097 0.90827850 0.83852959 1
P P26 1 10.38523603 2.72483550 5.96382809 1
P P27 1 4.53571703 2.72483550 9.41206741 1
P P28 1 10.17886500 0.90827850 2.76774319 1
P P29 1 4.32934600 0.90827850 2.35755531 1
P P30 1 1.52017300 2.72483550 7.48285381 1
P P31 1 7.36969200 2.72483550 7.89304169 1
P P32 1 4.57072055 0.90827850 6.16164411 1
P P33 1 10.42023955 0.90827850 9.21425139 1
P P34 1 7.12831745 2.72483550 4.08895289 1
P P35 1 1.27879845 2.72483550 1.03634561 1
[/CIF]
| Co20Er4P12 | Pnma | 62 | orthorhombic | mmm | 8,458.695979 | false |
[CIF]
data_GaNiWAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37445731
_cell_length_b 4.37445731
_cell_length_c 4.37445731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaNiWAu
_chemical_formula_sum 'Ga1 Ni1 W1 Au1'
_cell_volume 59.19125538
_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 4.63981264 4.63981264 4.63981264 1
Ga Ga1 1 3.09320843 3.09320843 3.09320843 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 1.54660421 1.54660421 1.54660421 1
[/CIF]
| AuGaNiW | F-43m | 216 | cubic | -43m | 14,285.634393 | false |
[CIF]
data_MoSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72807040
_cell_length_b 4.72807040
_cell_length_c 3.23224024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe3
_chemical_formula_sum 'Mo1 Se3'
_cell_volume 72.25559834
_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 2.36403520 2.36403520 0.00000000 1
Se Se1 1 0.00000000 2.36403520 1.61612012 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 2.36403520 0.00000000 1.61612012 1
[/CIF]
| MoSe3 | P4/mmm | 123 | tetragonal | 4/mmm | 7,649.148795 | false |
[CIF]
data_La2VCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26095280
_cell_length_b 5.26095280
_cell_length_c 5.26095280
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2VCr
_chemical_formula_sum 'La2 V1 Cr1'
_cell_volume 102.96229595
_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
Cr Cr0 1 3.72005540 3.72005540 3.72005540 1
La La1 1 1.86002770 1.86002770 1.86002770 1
La La2 1 5.58008310 5.58008310 5.58008310 1
V V3 1 0.00000000 -0.00000000 0.00000000 1
[/CIF]
| CrLa2V | Fm-3m | 225 | cubic | m-3m | 6,140.576212 | false |
[CIF]
data_CdGaMoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58497307
_cell_length_b 4.58497307
_cell_length_c 4.58497307
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaMoPt
_chemical_formula_sum 'Cd1 Ga1 Mo1 Pt1'
_cell_volume 68.15463086
_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 4.86309833 4.86309833 4.86309833 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 1.62103278 1.62103278 1.62103277 1
Pt Pt3 1 3.24206555 3.24206555 3.24206555 1
[/CIF]
| CdGaMoPt | F-43m | 216 | cubic | -43m | 11,528.645148 | false |
[CIF]
data_Fe2SnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44893362
_cell_length_b 4.44893362
_cell_length_c 4.44893362
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SnAu
_chemical_formula_sum 'Fe2 Sn1 Au1'
_cell_volume 62.26625978
_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 3.14587113 3.14587113 3.14587113 1
Fe Fe1 1 4.71880670 4.71880670 4.71880670 1
Fe Fe2 1 1.57293557 1.57293557 1.57293557 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuFe2Sn | Fm-3m | 225 | cubic | m-3m | 11,397.165753 | false |
[CIF]
data_KCrSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84325876
_cell_length_b 5.84325876
_cell_length_c 5.84325876
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrSe4
_chemical_formula_sum 'K1 Cr1 Se4'
_cell_volume 141.07509700
_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
Cr Cr0 1 6.19771184 6.19771184 6.19771183 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 5.16342854 5.16342854 3.10018724 1
Se Se3 1 5.16342854 3.10018724 5.16342854 1
Se Se4 1 3.10018724 5.16342854 5.16342854 1
Se Se5 1 3.10018724 3.10018724 3.10018724 1
[/CIF]
| CrKSe4 | F-43m | 216 | cubic | -43m | 4,789.863577 | false |
[CIF]
data_V2HgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69477189
_cell_length_b 5.69477189
_cell_length_c 5.69477189
_cell_angle_alpha 147.00358448
_cell_angle_beta 131.07978581
_cell_angle_gamma 60.27656030
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2HgPb
_chemical_formula_sum 'V2 Hg1 Pb1'
_cell_volume 75.12276290
_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 4.77765691 1
Pb Pb1 1 -0.00000000 2.35797480 2.56913032 1
V V2 1 -0.00000000 -0.00000000 0.34807352 1
V V3 1 1.61723180 0.00000000 2.15500067 1
[/CIF]
| HgPbV2 | Imm2 | 44 | orthorhombic | mm2 | 11,265.985103 | false |
[CIF]
data_Li2ZrTa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90158014
_cell_length_b 2.90158014
_cell_length_c 9.38432182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ZrTa
_chemical_formula_sum 'Li2 Zr1 Ta1'
_cell_volume 79.00817548
_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 1.45079007 1.45079007 0.12508316 1
Li Li1 1 0.00000000 0.00000000 2.36679006 1
Ta Ta2 1 1.45079007 1.45079007 4.67146689 1
Zr Zr3 1 0.00000000 0.00000000 6.91314263 1
[/CIF]
| Li2TaZr | P4mm | 99 | tetragonal | 4mm | 6,012.082167 | false |
[CIF]
data_MgP2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63141189
_cell_length_b 4.63141189
_cell_length_c 4.63141189
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgP2Cl
_chemical_formula_sum 'Mg1 P2 Cl1'
_cell_volume 70.24658568
_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 1.63745138 1.63745138 1.63745138 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 4.91235413 4.91235413 4.91235413 1
P P3 1 3.27490275 3.27490275 3.27490275 1
[/CIF]
| ClMgP2 | F-43m | 216 | cubic | -43m | 2,876.966114 | false |
[CIF]
data_CrGeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00163405
_cell_length_b 3.00163405
_cell_length_c 9.29546703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.63863648
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrGeSe2
_chemical_formula_sum 'Cr1 Ge1 Se2'
_cell_volume 75.50438226
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.00000000 0.00000000 4.64773351 1
Se Se2 1 1.59864309 -0.00000000 7.47768398 1
Se Se3 1 1.59864309 -0.00000000 1.81778305 1
[/CIF]
| CrGeSe2 | Cmmm | 65 | orthorhombic | mmm | 6,214.148484 | false |
[CIF]
data_LiTc2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07748404
_cell_length_b 3.07748404
_cell_length_c 7.92865177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTc2Bi
_chemical_formula_sum 'Li1 Tc2 Bi1'
_cell_volume 75.09153146
_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 1.53874202 1.53874202 3.80101437 1
Li Li1 1 0.00000000 0.00000000 6.31127928 1
Tc Tc2 1 1.53874202 1.53874202 0.21450103 1
Tc Tc3 1 0.00000000 0.00000000 1.56618298 1
[/CIF]
| BiLiTc2 | P4mm | 99 | tetragonal | 4mm | 9,149.846621 | false |
[CIF]
data_ScIn2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38830899
_cell_length_b 4.38830899
_cell_length_c 5.07659191
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIn2Sb
_chemical_formula_sum 'Sc1 In2 Sb1'
_cell_volume 97.76122896
_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 0.00000000 2.19415449 2.53829596 1
In In1 1 2.19415449 0.00000000 2.53829596 1
Sb Sb2 1 2.19415449 2.19415449 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| In2SbSc | P4/mmm | 123 | tetragonal | 4/mmm | 6,732.299103 | false |
[CIF]
data_Zn2AsPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03381116
_cell_length_b 5.03381116
_cell_length_c 3.46108329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.84633325
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2AsPb
_chemical_formula_sum 'Zn2 As1 Pb1'
_cell_volume 85.15276608
_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
Pb Pb1 1 3.10444014 0.00000000 0.00000000 1
Zn Zn2 1 1.55222007 -1.98126893 1.73054165 1
Zn Zn3 1 1.55222007 1.98126892 1.73054165 1
[/CIF]
| AsPbZn2 | Cmmm | 65 | orthorhombic | mmm | 8,051.482744 | false |
[CIF]
data_ScCo2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25931133
_cell_length_b 4.25931133
_cell_length_c 4.25931133
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCo2Os
_chemical_formula_sum 'Sc1 Co2 Os1'
_cell_volume 54.63905242
_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 4.51768189 4.51768189 4.51768189 1
Co Co1 1 1.50589396 1.50589396 1.50589396 1
Os Os2 1 3.01178793 3.01178793 3.01178793 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Co2OsSc | Fm-3m | 225 | cubic | m-3m | 10,729.63593 | false |
[CIF]
data_TiTl2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48973780
_cell_length_b 3.72700545
_cell_length_c 7.27872009
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTl2Ge
_chemical_formula_sum 'Ti1 Tl2 Ge1'
_cell_volume 94.66901184
_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 1.74486890 1.86350273 4.23003335 1
Ti Ti1 1 0.00000000 0.00000000 5.00329939 1
Tl Tl2 1 1.74486890 1.86350273 7.08928638 1
Tl Tl3 1 0.00000000 0.00000000 1.87418111 1
[/CIF]
| GeTiTl2 | Pmm2 | 25 | orthorhombic | mm2 | 9,283.708286 | false |
[CIF]
data_Cd2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03278643
_cell_length_b 3.03278643
_cell_length_c 8.05671735
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2PtAu
_chemical_formula_sum 'Cd2 Pt1 Au1'
_cell_volume 74.10402271
_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 4.02835867 1
Cd Cd1 1 1.51639321 1.51639321 6.13574473 1
Cd Cd2 1 1.51639321 1.51639321 1.92097262 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuCd2Pt | P4/mmm | 123 | tetragonal | 4/mmm | 13,823.014762 | false |
[CIF]
data_TcSnOsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48996209
_cell_length_b 4.48996209
_cell_length_c 4.48996209
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcSnOsRu
_chemical_formula_sum 'Tc1 Sn1 Os1 Ru1'
_cell_volume 64.00487064
_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
Os Os0 1 4.76232396 4.76232396 4.76232396 1
Ru Ru1 1 1.58744132 1.58744132 1.58744132 1
Sn Sn2 1 3.17488264 3.17488264 3.17488264 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| OsRuSnTc | F-43m | 216 | cubic | -43m | 13,203.295676 | false |
[CIF]
data_TlInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70435565
_cell_length_b 4.70435565
_cell_length_c 4.70435565
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInPt
_chemical_formula_sum 'Tl1 In1 Pt1'
_cell_volume 73.61824208
_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 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 3.32648178 3.32648178 3.32648178 1
Tl Tl2 1 4.98972267 4.98972267 4.98972267 1
[/CIF]
| InPtTl | F-43m | 216 | cubic | -43m | 11,600.261129 | false |
[CIF]
data_LiNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58977697
_cell_length_b 5.58977697
_cell_length_c 5.58977697
_cell_angle_alpha 55.54406970
_cell_angle_beta 55.54406970
_cell_angle_gamma 55.54406970
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbO3
_chemical_formula_sum 'Li2 Nb2 O6'
_cell_volume 110.72565786
_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
Li Li0 1 0.00000000 0.00000000 9.10416401 1
Li Li1 1 0.00000000 0.00000000 5.03104699 1
Nb Nb2 1 -0.00000000 -0.00000000 12.11201111 1
Nb Nb3 1 -0.00000000 -0.00000000 2.02319989 1
O O4 1 -0.87753993 -1.69455060 8.19112409 1
O O5 1 1.90629383 0.08730343 8.19112409 1
O O6 1 -1.02875390 1.60724717 8.19112409 1
O O7 1 1.02875390 -1.60724717 5.94408691 1
O O8 1 -1.90629383 -0.08730343 5.94408691 1
O O9 1 0.87753993 1.69455060 5.94408691 1
[/CIF]
| Li2Nb2O6 | R-3 | 148 | trigonal | -3 | 4,434.44439 | false |
[CIF]
data_Mg2VTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25169296
_cell_length_b 5.25169296
_cell_length_c 2.67276089
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.22982883
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VTc
_chemical_formula_sum 'Mg2 V1 Tc1'
_cell_volume 64.32914802
_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
Mg Mg0 1 1.32817739 2.26517429 1.33638045 1
Mg Mg1 1 1.32817738 -2.26517429 1.33638045 1
Tc Tc2 1 2.65635477 0.00000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Mg2TcV | Cmmm | 65 | orthorhombic | mmm | 5,122.821832 | false |
[CIF]
data_CaFe2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96279743
_cell_length_b 4.12236721
_cell_length_c 5.47582563
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.82098300
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe2Re
_chemical_formula_sum 'Ca1 Fe2 Re1'
_cell_volume 64.94391008
_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 -0.33698734 0.00000000 4.19780782 1
Fe Fe1 1 2.48295982 2.06118361 0.22434963 1
Fe Fe2 1 2.30610787 0.00000000 1.52979218 1
Re Re3 1 0.99274074 2.06118361 2.02397528 1
[/CIF]
| CaFe2Re | Pm | 6 | monoclinic | m | 8,641.621522 | false |
[CIF]
data_K2IrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04809689
_cell_length_b 5.04809689
_cell_length_c 5.04809689
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2IrPt
_chemical_formula_sum 'K2 Ir1 Pt1'
_cell_volume 90.96368524
_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 3.56954354 3.56954354 3.56954354 1
K K1 1 0.00000000 0.00000000 0.00000000 1
K K2 1 1.78477177 1.78477177 1.78477177 1
Pt Pt3 1 5.35431531 5.35431531 5.35431531 1
[/CIF]
| IrK2Pt | F-43m | 216 | cubic | -43m | 8,497.643298 | false |
[CIF]
data_Na3MnCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82835301
_cell_length_b 5.82835301
_cell_length_c 5.82835301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MnCl
_chemical_formula_sum 'Na3 Mn1 Cl1'
_cell_volume 197.98739630
_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 2.91417650 0.00000000 2.91417650 1
Na Na1 1 2.91417650 2.91417650 0.00000000 1
Na Na2 1 0.00000000 2.91417650 2.91417650 1
Mn Mn3 1 2.91417650 2.91417650 2.91417650 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| ClMnNa3 | Pm-3m | 221 | cubic | m-3m | 1,336.57039 | false |
[CIF]
data_LiPPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35970220
_cell_length_b 3.35970220
_cell_length_c 4.98395923
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPPd2
_chemical_formula_sum 'Li1 P1 Pd2'
_cell_volume 56.25693259
_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 2.36957647 1
P P1 1 1.67985110 1.67985110 3.89247475 1
Pd Pd2 1 0.00000000 0.00000000 4.77756780 1
Pd Pd3 1 1.67985110 1.67985110 1.42027906 1
[/CIF]
| LiPPd2 | P4mm | 99 | tetragonal | 4mm | 7,401.542517 | false |
[CIF]
data_HfGa2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82991602
_cell_length_b 3.82991602
_cell_length_c 5.29437587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGa2Se
_chemical_formula_sum 'Hf1 Ga2 Se1'
_cell_volume 77.65926443
_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 1.91495801 1.91495801 1.37714690 1
Ga Ga1 1 1.91495801 1.91495801 3.91722897 1
Hf Hf2 1 0.00000000 0.00000000 2.64718793 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ga2HfSe | P4/mmm | 123 | tetragonal | 4/mmm | 8,486.57682 | false |
[CIF]
data_Y2MoRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84832470
_cell_length_b 4.84832470
_cell_length_c 4.84832470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MoRh
_chemical_formula_sum 'Y2 Mo1 Rh1'
_cell_volume 80.58609170
_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 3.42828327 3.42828327 3.42828327 1
Rh Rh1 1 1.71414164 1.71414164 1.71414164 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 5.14242491 5.14242491 5.14242491 1
[/CIF]
| MoRhY2 | F-43m | 216 | cubic | -43m | 7,761.726532 | false |
[CIF]
data_KCoTcNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38996076
_cell_length_b 4.38996076
_cell_length_c 4.38996076
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCoTcNi
_chemical_formula_sum 'K1 Co1 Tc1 Ni1'
_cell_volume 59.82282475
_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 3.10417102 3.10417102 3.10417102 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 4.65625653 4.65625653 4.65625653 1
Tc Tc3 1 1.55208551 1.55208551 1.55208551 1
[/CIF]
| CoKNiTc | F-43m | 216 | cubic | -43m | 7,095.710068 | false |
[CIF]
data_MgCrGaMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36024984
_cell_length_b 4.36024984
_cell_length_c 4.36024984
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrGaMo
_chemical_formula_sum 'Mg1 Cr1 Ga1 Mo1'
_cell_volume 58.61639793
_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
Cr Cr0 1 3.08316223 3.08316223 3.08316223 1
Ga Ga1 1 4.62474335 4.62474335 4.62474335 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 1.54158112 1.54158112 1.54158112 1
[/CIF]
| CrGaMgMo | F-43m | 216 | cubic | -43m | 6,855.147463 | false |
[CIF]
data_CaMgPtPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02778715
_cell_length_b 5.02778715
_cell_length_c 5.02778715
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgPtPb
_chemical_formula_sum 'Ca1 Mg1 Pt1 Pb1'
_cell_volume 89.87018876
_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 3.55518239 3.55518239 3.55518239 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 5.33277359 5.33277359 5.33277359 1
Pt Pt3 1 1.77759120 1.77759120 1.77759120 1
[/CIF]
| CaMgPbPt | F-43m | 216 | cubic | -43m | 8,622.645566 | false |
[CIF]
data_In2ReAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06603520
_cell_length_b 3.06603520
_cell_length_c 10.14687268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.15707099
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2ReAs
_chemical_formula_sum 'In2 Re1 As1'
_cell_volume 86.33860597
_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 3.07943390 1
In In1 1 1.64383351 0.00000000 0.01452068 1
In In2 1 0.00000000 0.00000000 7.24661855 1
Re Re3 1 1.64383351 0.00000000 4.87973589 1
[/CIF]
| AsIn2Re | Cmm2 | 35 | orthorhombic | mm2 | 9,438.811082 | false |
[CIF]
data_KLa2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70189286
_cell_length_b 3.70189286
_cell_length_c 11.07016819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLa2P
_chemical_formula_sum 'K1 La2 P1'
_cell_volume 151.70570381
_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 5.53508410 1
La La1 1 1.85094643 1.85094643 9.44735393 1
La La2 1 1.85094643 1.85094643 1.62281426 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| KLa2P | P4/mmm | 123 | tetragonal | 4/mmm | 3,807.855122 | false |
[CIF]
data_SrGa2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91505430
_cell_length_b 3.91505430
_cell_length_c 6.83045290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrGa2Sb
_chemical_formula_sum 'Sr1 Ga2 Sb1'
_cell_volume 104.69479278
_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 1.95752715 1.95752715 0.36175342 1
Ga Ga1 1 0.00000000 0.00000000 1.63916430 1
Sb Sb2 1 1.95752715 1.95752715 3.08865403 1
Sr Sr3 1 0.00000000 0.00000000 5.15610760 1
[/CIF]
| Ga2SbSr | P4mm | 99 | tetragonal | 4mm | 5,532.671909 | false |
[CIF]
data_VP2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15749937
_cell_length_b 4.15749937
_cell_length_c 2.92158775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VP2Os
_chemical_formula_sum 'V1 P2 Os1'
_cell_volume 50.49906290
_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
Os Os0 1 2.07874969 2.07874969 0.00000000 1
P P1 1 2.07874969 0.00000000 1.46079388 1
P P2 1 0.00000000 2.07874969 1.46079388 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| OsP2V | P4/mmm | 123 | tetragonal | 4/mmm | 9,967.333101 | false |
[CIF]
data_BeCdFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13978714
_cell_length_b 4.13978714
_cell_length_c 4.13978714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCdFe
_chemical_formula_sum 'Be1 Cd1 Fe1'
_cell_volume 50.16710452
_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
Cd Cd1 1 2.92727156 2.92727156 2.92727156 1
Fe Fe2 1 4.39090734 4.39090734 4.39090734 1
[/CIF]
| BeCdFe | F-43m | 216 | cubic | -43m | 5,867.604763 | false |
[CIF]
data_Tc2PbBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68647879
_cell_length_b 4.68647879
_cell_length_c 3.26645067
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2PbBr
_chemical_formula_sum 'Tc2 Pb1 Br1'
_cell_volume 71.74132865
_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
Pb Pb1 1 2.34323939 2.34323939 0.00000000 1
Tc Tc2 1 2.34323939 0.00000000 1.63322533 1
Tc Tc3 1 0.00000000 2.34323939 1.63322533 1
[/CIF]
| BrPbTc2 | P4/mmm | 123 | tetragonal | 4/mmm | 11,223.971474 | false |
[CIF]
data_Ba2TlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84027944
_cell_length_b 3.84027944
_cell_length_c 9.55752261
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TlB
_chemical_formula_sum 'Ba2 Tl1 B1'
_cell_volume 140.95191754
_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 6.77100348 1
Ba Ba1 1 1.92013972 1.92013972 8.63007505 1
Ba Ba2 1 0.00000000 0.00000000 3.10897695 1
Tl Tl3 1 1.92013972 1.92013972 5.38375096 1
[/CIF]
| BBa2Tl | P4mm | 99 | tetragonal | 4mm | 5,770.849046 | false |
[CIF]
data_Sr2HgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42433443
_cell_length_b 5.42433443
_cell_length_c 3.66412209
_cell_angle_alpha 91.30093387
_cell_angle_beta 91.30093387
_cell_angle_gamma 93.67633327
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HgIr
_chemical_formula_sum 'Sr2 Hg1 Ir1'
_cell_volume 107.52981676
_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 3.71057761 0.00000000 0.00000000 1
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 1.79448368 -1.97832112 1.83105172 1
Sr Sr3 1 1.79448368 1.97832112 1.83105172 1
[/CIF]
| HgIrSr2 | C2/m | 12 | monoclinic | 2/m | 8,772.117944 | false |
[CIF]
data_TlPCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27448345
_cell_length_b 5.27448345
_cell_length_c 5.27448345
_cell_angle_alpha 121.17822724
_cell_angle_beta 121.17822724
_cell_angle_gamma 87.97108445
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPCl2
_chemical_formula_sum 'Tl1 P1 Cl2'
_cell_volume 101.84160014
_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 2.59013678 1.89753515 1
Cl Cl1 1 2.59013678 -0.00000000 1.89753515 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 3.79507030 1
[/CIF]
| Cl2PTl | I4/mmm | 139 | tetragonal | 4/mmm | 4,993.65464 | false |
[CIF]
data_VSbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35501241
_cell_length_b 7.35501241
_cell_length_c 7.35501241
_cell_angle_alpha 153.47420811
_cell_angle_beta 142.87940665
_cell_angle_gamma 46.20338872
_symmetry_Int_Tables_number 1
_chemical_formula_structural VSbTe2
_chemical_formula_sum 'V1 Sb1 Te2'
_cell_volume 106.90021615
_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
Sb Sb0 1 0.00000000 0.00000000 6.76521319 1
Te Te1 1 -0.00000000 2.34111864 4.56456105 1
Te Te2 1 1.68738305 -0.00000000 2.20065214 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| SbTe2V | Immm | 71 | orthorhombic | mmm | 6,646.826199 | false |
[CIF]
data_ZnSn2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43479335
_cell_length_b 4.58351987
_cell_length_c 6.86338325
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.26051433
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSn2Pb
_chemical_formula_sum 'Zn1 Sn2 Pb1'
_cell_volume 106.32530156
_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
Pb Pb0 1 0.55353383 2.29175993 4.89194049 1
Sn Sn1 1 0.07490739 0.00000000 0.13267441 1
Sn Sn2 1 1.75885474 2.29175993 1.76965566 1
Zn Zn3 1 2.64848960 0.00000000 3.33616582 1
[/CIF]
| PbSn2Zn | Pm | 6 | monoclinic | m | 7,964.942601 | false |
[CIF]
data_MnC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45012747
_cell_length_b 8.45012747
_cell_length_c 3.22715307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.07929553
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnC3
_chemical_formula_sum 'Mn2 C6'
_cell_volume 220.27143801
_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 5.02162673 5.84636970 0.80678827 1
C C1 1 5.02162673 -5.84636970 2.42036480 1
C C2 1 2.14649987 2.46749666 0.80678827 1
C C3 1 7.89675359 -2.46749666 2.42036480 1
C C4 1 7.89675359 2.46749666 0.80678827 1
C C5 1 2.14649987 -2.46749666 2.42036480 1
Mn Mn6 1 5.02162673 -0.88913510 2.42036480 1
Mn Mn7 1 5.02162673 0.88913510 0.80678827 1
[/CIF]
| C6Mn2 | Cmcm | 63 | orthorhombic | mmm | 1,371.575734 | false |
[CIF]
data_Mg2Co9O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17446314
_cell_length_b 5.17446314
_cell_length_c 16.60028168
_cell_angle_alpha 98.16923440
_cell_angle_beta 98.16923440
_cell_angle_gamma 32.86604065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Co9O13
_chemical_formula_sum 'Mg2 Co9 O13'
_cell_volume 238.54381947
_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
Mg Mg0 1 1.52267885 0.00000000 3.73324809 1
Mg Mg1 1 5.94418715 0.00000000 12.68384991 1
Co Co2 1 3.73343300 -0.00000000 8.20854900 1
Co Co3 1 6.31300372 0.00000000 0.65638841 1
Co Co4 1 1.15386228 0.00000000 15.76070959 1
Co Co5 1 6.45353967 0.00000000 6.84107040 1
Co Co6 1 1.01332633 0.00000000 9.57602760 1
Co Co7 1 8.95309409 0.00000000 2.10312876 1
Co Co8 1 -1.48622809 0.00000000 14.31396924 1
Co Co9 1 9.09259296 0.00000000 5.40127449 1
Co Co10 1 -1.62572696 0.00000000 11.01582351 1
O O11 1 0.00000000 0.00000000 0.00000000 1
O O12 1 8.00049978 0.00000000 3.67511514 1
O O13 1 -0.53363378 0.00000000 12.74198286 1
O O14 1 2.81354284 0.00000000 1.20652537 1
O O15 1 4.65332316 0.00000000 15.21057263 1
O O16 1 5.38170762 0.00000000 2.40915988 1
O O17 1 2.08515838 -0.00000000 14.00793812 1
O O18 1 5.56269597 0.00000000 5.04788004 1
O O19 1 1.90417003 0.00000000 11.36921796 1
O O20 1 2.95391483 0.00000000 6.41785404 1
O O21 1 4.51295117 0.00000000 9.99924396 1
O O22 1 0.13097211 0.00000000 7.63995923 1
O O23 1 7.33589389 0.00000000 8.77713877 1
[/CIF]
| Co9Mg2O13 | C2/m | 12 | monoclinic | 2/m | 5,478.430898 | false |
[CIF]
data_In2MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67171272
_cell_length_b 4.67171272
_cell_length_c 4.67171272
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2MoW
_chemical_formula_sum 'In2 Mo1 W1'
_cell_volume 72.09636840
_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 4.95509962 4.95509962 4.95509962 1
In In1 1 1.65169987 1.65169987 1.65169987 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 3.30339975 3.30339975 3.30339975 1
[/CIF]
| In2MoW | Fm-3m | 225 | cubic | m-3m | 11,733.439543 | false |
[CIF]
data_SrV2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12341431
_cell_length_b 4.12341431
_cell_length_c 4.73077183
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrV2Pt
_chemical_formula_sum 'Sr1 V2 Pt1'
_cell_volume 80.43516363
_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
Pt Pt0 1 2.06170716 2.06170716 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.00000000 2.06170716 2.36538592 1
V V3 1 2.06170716 0.00000000 2.36538592 1
[/CIF]
| PtSrV2 | P4/mmm | 123 | tetragonal | 4/mmm | 7,939.583998 | false |
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