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_YMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68576704
_cell_length_b 4.68576704
_cell_length_c 4.68576704
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgCu
_chemical_formula_sum 'Y1 Mg1 Cu1'
_cell_volume 72.74900908
_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 1.65666882 1.65666883 1.65666883 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 4.97000648 4.97000648 4.97000648 1
[/CIF]
| CuMgY | F-43m | 216 | cubic | -43m | 4,034.579418 | false |
[CIF]
data_Al2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96113058
_cell_length_b 4.96113058
_cell_length_c 4.96113058
_cell_angle_alpha 141.82080581
_cell_angle_beta 141.82080581
_cell_angle_gamma 55.09881696
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Mo
_chemical_formula_sum 'Al2 Mo1'
_cell_volume 46.31847707
_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 5.80581044 1
Al Al1 1 -0.00000000 0.00000000 2.99138854 1
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al2Mo | I4/mmm | 139 | tetragonal | 4/mmm | 5,374.812438 | false |
[CIF]
data_TbZrW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83935847
_cell_length_b 4.83935847
_cell_length_c 4.83935847
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZrW2
_chemical_formula_sum 'Tb1 Zr1 W2'
_cell_volume 80.13982339
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 3.42194319 3.42194319 3.42194319 1
W W1 1 5.13291478 5.13291478 5.13291478 1
W W2 1 1.71097159 1.71097159 1.71097159 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| TbW2Zr | Fm-3m | 225 | cubic | m-3m | 12,801.747355 | false |
[CIF]
data_Y2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27485947
_cell_length_b 5.27485947
_cell_length_c 5.27485947
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2TlAg
_chemical_formula_sum 'Y2 Tl1 Ag1'
_cell_volume 103.78095994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 3.72988890 3.72988890 3.72988890 1
Y Y2 1 1.86494445 1.86494445 1.86494445 1
Y Y3 1 5.59483335 5.59483335 5.59483335 1
[/CIF]
| AgTlY2 | Fm-3m | 225 | cubic | m-3m | 7,841.217591 | false |
[CIF]
data_TlOs2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65116882
_cell_length_b 10.65116882
_cell_length_c 10.65116882
_cell_angle_alpha 16.04349373
_cell_angle_beta 16.04349373
_cell_angle_gamma 16.04349373
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlOs2Br
_chemical_formula_sum 'Tl1 Os2 Br1'
_cell_volume 80.44940137
_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 8.53709605 1
Os Os1 1 -0.00000000 -0.00000000 0.21297417 1
Os Os2 1 -0.00000000 -0.00000000 23.19823227 1
Tl Tl3 1 -0.00000000 -0.00000000 15.35560520 1
[/CIF]
| BrOs2Tl | R3m | 160 | trigonal | 3m | 13,720.90832 | false |
[CIF]
data_SrMgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22068395
_cell_length_b 5.22068395
_cell_length_c 5.22068395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMgHg
_chemical_formula_sum 'Sr1 Mg1 Hg1'
_cell_volume 100.61603731
_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 1.84579051 1.84579051 1.84579051 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 5.53737153 5.53737153 5.53737153 1
[/CIF]
| HgMgSr | F-43m | 216 | cubic | -43m | 5,157.660551 | false |
[CIF]
data_Ga2RhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95303610
_cell_length_b 2.95303610
_cell_length_c 7.97623603
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.11192024
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2RhSe
_chemical_formula_sum 'Ga2 Rh1 Se1'
_cell_volume 69.54304819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 2.06775222 0.00000000 2.37051158 1
Ga Ga1 1 2.06775222 0.00000000 5.60572445 1
Rh Rh2 1 0.00000000 0.00000000 3.98811801 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ga2RhSe | Cmmm | 65 | orthorhombic | mmm | 7,672.230542 | false |
[CIF]
data_AsRhCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39812542
_cell_length_b 4.39812542
_cell_length_c 4.39812542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsRhCl
_chemical_formula_sum 'As1 Rh1 Cl1'
_cell_volume 60.15723022
_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 4.66491647 4.66491647 4.66491647 1
Cl Cl1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 3.10994431 3.10994431 3.10994431 1
[/CIF]
| AsClRh | F-43m | 216 | cubic | -43m | 5,887.238107 | false |
[CIF]
data_HfCrTcPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45292630
_cell_length_b 4.45292630
_cell_length_c 4.45292630
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrTcPd
_chemical_formula_sum 'Hf1 Cr1 Tc1 Pd1'
_cell_volume 62.43405213
_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
Hf Hf1 1 4.72304157 4.72304157 4.72304157 1
Pd Pd2 1 3.14869438 3.14869438 3.14869438 1
Tc Tc3 1 1.57434719 1.57434719 1.57434719 1
[/CIF]
| CrHfPdTc | F-43m | 216 | cubic | -43m | 11,591.1642 | false |
[CIF]
data_ZrCdInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91911210
_cell_length_b 4.91911210
_cell_length_c 4.91911210
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCdInAu
_chemical_formula_sum 'Zr1 Cd1 In1 Au1'
_cell_volume 84.16764191
_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 5.21750628 5.21750628 5.21750628 1
Cd Cd1 1 3.47833752 3.47833752 3.47833752 1
In In2 1 1.73916876 1.73916876 1.73916876 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuCdInZr | F-43m | 216 | cubic | -43m | 10,168.686096 | false |
[CIF]
data_Ti2IrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51068757
_cell_length_b 4.51068757
_cell_length_c 4.51068757
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2IrSe
_chemical_formula_sum 'Ti2 Ir1 Se1'
_cell_volume 64.89529990
_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 1.59476889 1.59476889 1.59476888 1
Se Se1 1 3.18953777 3.18953777 3.18953777 1
Ti Ti2 1 4.78430665 4.78430665 4.78430665 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| IrSeTi2 | F-43m | 216 | cubic | -43m | 9,388.508111 | false |
[CIF]
data_SbP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73545144
_cell_length_b 6.73545144
_cell_length_c 6.73545144
_cell_angle_alpha 152.61321487
_cell_angle_beta 152.61321487
_cell_angle_gamma 39.11847490
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbP2
_chemical_formula_sum 'Sb1 P2'
_cell_volume 64.54159697
_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 9.86238903 1
P P1 1 0.00000000 -0.00000000 2.83118709 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| P2Sb | I4/mmm | 139 | tetragonal | 4/mmm | 4,726.463783 | false |
[CIF]
data_Fe2SiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70228420
_cell_length_b 3.70228420
_cell_length_c 5.97558086
_cell_angle_alpha 106.53944111
_cell_angle_beta 106.53944111
_cell_angle_gamma 55.03419598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SiPb
_chemical_formula_sum 'Fe2 Si1 Pb1'
_cell_volume 63.57022455
_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 4.45313975 -0.00000000 0.87859353 1
Fe Fe1 1 0.19568422 -0.00000000 4.78077973 1
Pb Pb2 1 2.32441198 -0.00000000 2.82968663 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Fe2PbSi | C2/m | 12 | monoclinic | 2/m | 9,063.462918 | false |
[CIF]
data_GaAsBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72241760
_cell_length_b 4.72241760
_cell_length_c 4.72241760
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAsBr
_chemical_formula_sum 'Ga1 As1 Br1'
_cell_volume 74.46945390
_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 1.66962676 1.66962676 1.66962676 1
Br Br1 1 5.00888027 5.00888027 5.00888027 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AsBrGa | F-43m | 216 | cubic | -43m | 5,007.042527 | false |
[CIF]
data_Zn2SnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08641183
_cell_length_b 5.08641183
_cell_length_c 5.08641183
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SnPb
_chemical_formula_sum 'Zn2 Sn1 Pb1'
_cell_volume 93.05068300
_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 3.59663630 3.59663630 3.59663630 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 1.79831815 1.79831815 1.79831815 1
Zn Zn3 1 5.39495445 5.39495445 5.39495445 1
[/CIF]
| PbSnZn2 | Fm-3m | 225 | cubic | m-3m | 8,149.519714 | false |
[CIF]
data_NaAlTlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26929650
_cell_length_b 5.26929650
_cell_length_c 5.26929650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlTlIn
_chemical_formula_sum 'Na1 Al1 Tl1 In1'
_cell_volume 103.45295812
_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 5.58893293 5.58893294 5.58893293 1
In In1 1 1.86297764 1.86297764 1.86297764 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 3.72595529 3.72595529 3.72595529 1
[/CIF]
| AlInNaTl | F-43m | 216 | cubic | -43m | 5,925.645325 | false |
[CIF]
data_TiCd2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93363385
_cell_length_b 4.93363385
_cell_length_c 4.93363385
_cell_angle_alpha 129.70597609
_cell_angle_beta 129.70597609
_cell_angle_gamma 73.87724954
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCd2Os
_chemical_formula_sum 'Ti1 Cd2 Os1'
_cell_volume 69.32972524
_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 2.09650977 -0.00000000 1.97167673 1
Cd Cd1 1 0.00000000 -0.00000000 3.94335346 1
Os Os2 1 -0.00000000 2.09650977 1.97167673 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Cd2OsTi | I-4m2 | 119 | tetragonal | -42m | 11,087.525321 | false |
[CIF]
data_K2SbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60850611
_cell_length_b 4.97541294
_cell_length_c 6.25066748
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.63692961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SbAu
_chemical_formula_sum 'K2 Sb1 Au1'
_cell_volume 157.25135364
_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 2.54702641 2.48770647 1.65121086 1
K K1 1 5.24396819 0.00000000 0.46828242 1
K K2 1 -0.28263258 2.48770647 3.76936931 1
Sb Sb3 1 2.45621762 0.00000000 2.56410738 1
[/CIF]
| AuK2Sb | Pm | 6 | monoclinic | m | 4,191.419745 | false |
[CIF]
data_KZnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26268890
_cell_length_b 4.26268890
_cell_length_c 4.56584250
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnSi2
_chemical_formula_sum 'K1 Zn1 Si2'
_cell_volume 82.96371701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.00000000 2.13134445 2.28292125 1
Si Si2 1 2.13134445 0.00000000 2.28292125 1
Zn Zn3 1 2.13134445 2.13134445 0.00000000 1
[/CIF]
| KSi2Zn | P4/mmm | 123 | tetragonal | 4/mmm | 3,215.437647 | false |
[CIF]
data_Ta2VHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85110694
_cell_length_b 4.43374184
_cell_length_c 5.77318166
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.16690872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2VHg
_chemical_formula_sum 'Ta2 V1 Hg1'
_cell_volume 71.06062803
_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 -0.65753231 0.00000000 2.81070416 1
Ta Ta1 1 0.59584722 2.21687092 4.35643995 1
Ta Ta2 1 0.94019510 2.21687092 1.26496837 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgTa2V | P2/m | 10 | monoclinic | 2/m | 14,334.519099 | false |
[CIF]
data_NbVOsPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59531804
_cell_length_b 4.59531804
_cell_length_c 4.59531804
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVOsPb
_chemical_formula_sum 'Nb1 V1 Os1 Pb1'
_cell_volume 68.61699984
_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 4.87407083 4.87407083 4.87407083 1
Os Os1 1 3.24938055 3.24938055 3.24938055 1
Pb Pb2 1 1.62469027 1.62469027 1.62469028 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| NbOsPbV | F-43m | 216 | cubic | -43m | 13,098.985204 | false |
[CIF]
data_LaZrZnCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88051377
_cell_length_b 4.88051377
_cell_length_c 4.88051377
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZrZnCo
_chemical_formula_sum 'La1 Zr1 Zn1 Co1'
_cell_volume 82.20185698
_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
La La1 1 1.72552219 1.72552219 1.72552219 1
Zn Zn2 1 3.45104438 3.45104438 3.45104438 1
Zr Zr3 1 5.17656657 5.17656657 5.17656657 1
[/CIF]
| CoLaZnZr | F-43m | 216 | cubic | -43m | 7,160.007252 | false |
[CIF]
data_Mn2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29318185
_cell_length_b 4.29318185
_cell_length_c 4.29318185
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2ZnPt
_chemical_formula_sum 'Mn2 Zn1 Pt1'
_cell_volume 55.95293297
_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 1.51786900 1.51786900 1.51786900 1
Mn Mn1 1 4.55360700 4.55360700 4.55360700 1
Pt Pt2 1 3.03573800 3.03573800 3.03573800 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Mn2PtZn | Fm-3m | 225 | cubic | m-3m | 10,990.740873 | false |
[CIF]
data_NiHgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13769272
_cell_length_b 5.13769272
_cell_length_c 3.64131336
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiHgPb2
_chemical_formula_sum 'Ni1 Hg1 Pb2'
_cell_volume 96.11569411
_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 2.56884636 2.56884636 0.00000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 0.00000000 2.56884636 1.82065668 1
Pb Pb3 1 2.56884636 0.00000000 1.82065668 1
[/CIF]
| HgNiPb2 | P4/mmm | 123 | tetragonal | 4/mmm | 11,638.865168 | false |
[CIF]
data_Na2CaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03837336
_cell_length_b 6.03837336
_cell_length_c 6.06575195
_cell_angle_alpha 109.21449874
_cell_angle_beta 109.21449874
_cell_angle_gamma 38.12617069
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CaHg
_chemical_formula_sum 'Na2 Ca1 Hg1'
_cell_volume 128.00354732
_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 4.83865144 0.00000000 3.26513258 1
Hg Hg1 1 1.53298245 0.00000000 3.88849726 1
Na Na2 1 11.01978231 -0.00000000 0.09187009 1
Na Na3 1 7.97656217 -0.00000000 1.28373456 1
[/CIF]
| CaHgNa2 | Cm | 8 | monoclinic | m | 3,718.564416 | false |
[CIF]
data_SnTeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83629892
_cell_length_b 4.83629892
_cell_length_c 4.83629892
_cell_angle_alpha 124.46309948
_cell_angle_beta 124.46309948
_cell_angle_gamma 82.42922936
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnTeIr2
_chemical_formula_sum 'Sn1 Te1 Ir2'
_cell_volume 73.88295110
_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 -0.00000000 2.25322914 1.81904536 1
Ir Ir1 1 2.25322914 0.00000000 1.81904536 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.00000000 0.00000000 3.63809072 1
[/CIF]
| Ir2SnTe | I4/mmm | 139 | tetragonal | 4/mmm | 14,176.139927 | false |
[CIF]
data_ZrAlCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14293413
_cell_length_b 4.37818370
_cell_length_c 6.04645190
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlCd2
_chemical_formula_sum 'Zr1 Al1 Cd2'
_cell_volume 83.20125194
_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
Cd Cd1 1 1.57146707 2.18909185 1.48629956 1
Cd Cd2 1 1.57146707 2.18909185 4.56015234 1
Zr Zr3 1 0.00000000 0.00000000 3.02322595 1
[/CIF]
| AlCd2Zr | Pmmm | 47 | orthorhombic | mmm | 6,846.178578 | false |
[CIF]
data_YTiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12353631
_cell_length_b 6.12353631
_cell_length_c 6.12353631
_cell_angle_alpha 148.47973397
_cell_angle_beta 148.47973397
_cell_angle_gamma 45.17767821
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiPd
_chemical_formula_sum 'Y1 Ti1 Pd1'
_cell_volume 62.55993852
_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
Pd Pd0 1 0.00000000 0.00000000 11.02314290 1
Ti Ti1 1 0.00000000 -0.00000000 4.10329632 1
Y Y2 1 -0.00000000 0.00000000 7.48863910 1
[/CIF]
| PdTiY | I4mm | 107 | tetragonal | 4mm | 6,455.109095 | false |
[CIF]
data_ZrHg2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32481900
_cell_length_b 5.69241855
_cell_length_c 5.15092578
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.73634735
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHg2Cl
_chemical_formula_sum 'Zr1 Hg2 Cl1'
_cell_volume 96.99958422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.69776578 2.84620928 3.78712462 1
Hg Hg2 1 2.11221317 2.84620928 1.33800720 1
Zr Zr3 1 -0.25742002 0.00000000 2.56256591 1
[/CIF]
| ClHg2Zr | P2/m | 10 | monoclinic | 2/m | 9,036.401312 | false |
[CIF]
data_ZnTePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19949624
_cell_length_b 3.19949624
_cell_length_c 6.83419526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnTePd2
_chemical_formula_sum 'Zn1 Te1 Pd2'
_cell_volume 69.96012740
_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
Pd Pd0 1 1.59974812 1.59974812 1.45762272 1
Pd Pd1 1 1.59974812 1.59974812 5.37657254 1
Te Te2 1 0.00000000 0.00000000 3.41709763 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Pd2TeZn | P4/mmm | 123 | tetragonal | 4/mmm | 9,632.412423 | false |
[CIF]
data_NaNb2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18887289
_cell_length_b 3.18887289
_cell_length_c 8.47672350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNb2Mo
_chemical_formula_sum 'Na1 Nb2 Mo1'
_cell_volume 86.19904098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 4.23836175 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 1.59443644 1.59443644 2.74040400 1
Nb Nb3 1 1.59443644 1.59443644 5.73631950 1
[/CIF]
| MoNaNb2 | P4/mmm | 123 | tetragonal | 4/mmm | 5,870.947984 | false |
[CIF]
data_K2ReCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42132653
_cell_length_b 7.42132653
_cell_length_c 5.62802196
_cell_angle_alpha 98.96340984
_cell_angle_beta 98.96340984
_cell_angle_gamma 25.64841783
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ReCl
_chemical_formula_sum 'K2 Re1 Cl1'
_cell_volume 132.44562089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 10.39615838 -0.00000000 0.86807167 1
K K1 1 0.59035199 -0.00000000 0.54546209 1
K K2 1 2.94508047 -0.00000000 3.75406830 1
Re Re3 1 6.42808000 -0.00000000 3.16596015 1
[/CIF]
| ClK2Re | Cm | 8 | monoclinic | m | 3,759.456865 | false |
[CIF]
data_BeRhBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18738116
_cell_length_b 5.18738116
_cell_length_c 5.18738116
_cell_angle_alpha 144.37155261
_cell_angle_beta 144.37155261
_cell_angle_gamma 51.27205135
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeRhBr
_chemical_formula_sum 'Be1 Rh1 Br1'
_cell_volume 47.11381596
_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 0.39111324 1
Br Br1 1 0.00000000 -0.00000000 3.20031370 1
Rh Rh2 1 0.00000000 0.00000000 5.76205070 1
[/CIF]
| BeBrRh | I4mm | 107 | tetragonal | 4mm | 6,760.806577 | false |
[CIF]
data_Al2SbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66870885
_cell_length_b 4.66870885
_cell_length_c 4.66870885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2SbW
_chemical_formula_sum 'Al2 Sb1 W1'
_cell_volume 71.95738581
_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 1.65063785 1.65063785 1.65063785 1
Al Al1 1 4.95191354 4.95191354 4.95191354 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 3.30127569 3.30127569 3.30127569 1
[/CIF]
| Al2SbW | Fm-3m | 225 | cubic | m-3m | 8,297.529571 | false |
[CIF]
data_BaPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10171068
_cell_length_b 6.10171068
_cell_length_c 6.10171068
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPr3
_chemical_formula_sum 'Ba1 Pr3'
_cell_volume 160.63487370
_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 0.00000000 1
Pr Pr1 1 2.15728050 2.15728050 2.15728050 1
Pr Pr2 1 4.31456100 4.31456100 4.31456100 1
Pr Pr3 1 6.47184150 6.47184150 6.47184150 1
[/CIF]
| BaPr3 | Fm-3m | 225 | cubic | m-3m | 5,789.432891 | false |
[CIF]
data_NaSbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01166361
_cell_length_b 5.01166361
_cell_length_c 5.01166361
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbCl3
_chemical_formula_sum 'Na1 Sb1 Cl3'
_cell_volume 125.87681293
_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 2.50583181 2.50583181 2.50583181 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.00000000 2.50583181 0.00000000 1
Cl Cl3 1 0.00000000 0.00000000 2.50583181 1
Cl Cl4 1 2.50583181 0.00000000 0.00000000 1
[/CIF]
| Cl3NaSb | Pm-3m | 221 | cubic | m-3m | 3,312.571328 | false |
[CIF]
data_Ce2HfZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43830791
_cell_length_b 5.43830791
_cell_length_c 5.43830791
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2HfZr
_chemical_formula_sum 'Ce2 Hf1 Zr1'
_cell_volume 113.73035152
_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 5.76819660 5.76819660 5.76819660 1
Ce Ce1 1 1.92273220 1.92273220 1.92273220 1
Hf Hf2 1 3.84546440 3.84546440 3.84546440 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ce2HfZr | Fm-3m | 225 | cubic | m-3m | 8,029.578783 | false |
[CIF]
data_TiMnZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89412853
_cell_length_b 4.89412853
_cell_length_c 4.89412853
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMnZn4
_chemical_formula_sum 'Ti1 Mn1 Zn4'
_cell_volume 82.89171278
_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 5.19100721 5.19100721 5.19100721 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 4.32218487 4.32218487 2.59915807 1
Zn Zn3 1 4.32218487 2.59915807 4.32218487 1
Zn Zn4 1 2.59915807 4.32218487 4.32218487 1
Zn Zn5 1 2.59915807 2.59915807 2.59915807 1
[/CIF]
| MnTiZn4 | F-43m | 216 | cubic | -43m | 7,298.389065 | false |
[CIF]
data_TlRh2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61461705
_cell_length_b 4.61461705
_cell_length_c 4.61461705
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlRh2Se
_chemical_formula_sum 'Tl1 Rh2 Se1'
_cell_volume 69.48515039
_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 1.63151351 1.63151351 1.63151351 1
Rh Rh1 1 4.89454052 4.89454052 4.89454052 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 3.26302701 3.26302701 3.26302701 1
[/CIF]
| Rh2SeTl | Fm-3m | 225 | cubic | m-3m | 11,689.689383 | false |
[CIF]
data_MnBi2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50726875
_cell_length_b 9.50726875
_cell_length_c 9.50726875
_cell_angle_alpha 21.11088878
_cell_angle_beta 21.11088878
_cell_angle_gamma 21.11088878
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnBi2As
_chemical_formula_sum 'Mn1 Bi2 As1'
_cell_volume 97.63531370
_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 13.93821258 1
Bi Bi1 1 -0.00000000 -0.00000000 7.19259243 1
Bi Bi2 1 0.00000000 -0.00000000 20.68383273 1
Mn Mn3 1 0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| AsBi2Mn | R-3m | 166 | trigonal | -3m | 9,317.092513 | false |
[CIF]
data_SrAgP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93992103
_cell_length_b 4.93992103
_cell_length_c 4.93992103
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgP2
_chemical_formula_sum 'Sr1 Ag1 P2'
_cell_volume 85.24031021
_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 5.23957749 5.23957749 5.23957749 1
P P1 1 1.74652583 1.74652583 1.74652583 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Sr Sr3 1 3.49305166 3.49305166 3.49305166 1
[/CIF]
| AgP2Sr | F-43m | 216 | cubic | -43m | 5,015.022538 | false |
[CIF]
data_NbAlZnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43208466
_cell_length_b 4.43208466
_cell_length_c 4.43208466
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlZnCr
_chemical_formula_sum 'Nb1 Al1 Zn1 Cr1'
_cell_volume 61.56149325
_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
Cr Cr1 1 1.56697856 1.56697856 1.56697856 1
Nb Nb2 1 4.70093568 4.70093568 4.70093568 1
Zn Zn3 1 3.13395712 3.13395712 3.13395712 1
[/CIF]
| AlCrNbZn | F-43m | 216 | cubic | -43m | 6,399.880042 | false |
[CIF]
data_MgTaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28216058
_cell_length_b 3.28216058
_cell_length_c 10.04769567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.58498807
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaCl2
_chemical_formula_sum 'Mg1 Ta1 Cl2'
_cell_volume 88.02619533
_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 1.50065121 0.00000000 7.04835733 1
Cl Cl1 1 1.50065121 0.00000000 2.99933834 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.00000000 0.00000000 5.02384783 1
[/CIF]
| Cl2MgTa | Cmmm | 65 | orthorhombic | mmm | 5,209.501639 | false |
[CIF]
data_Be2InW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24327322
_cell_length_b 4.24327322
_cell_length_c 4.24327322
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2InW
_chemical_formula_sum 'Be2 In1 W1'
_cell_volume 54.02415618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 1.50022364 1.50022364 1.50022364 1
Be Be1 1 4.50067091 4.50067091 4.50067091 1
In In2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 3.00044727 3.00044727 3.00044727 1
[/CIF]
| Be2InW | Fm-3m | 225 | cubic | m-3m | 9,733.857487 | false |
[CIF]
data_LaFeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55746338
_cell_length_b 3.55746338
_cell_length_c 8.08668904
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.53830329
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaFeBi2
_chemical_formula_sum 'La1 Fe1 Bi2'
_cell_volume 100.27326511
_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 2.24990507 0.00000000 6.47402679 1
Bi Bi1 1 2.24990507 0.00000000 1.61266225 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
La La3 1 0.00000000 0.00000000 4.04334452 1
[/CIF]
| Bi2FeLa | Cmmm | 65 | orthorhombic | mmm | 10,146.582933 | false |
[CIF]
data_Y3NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38624400
_cell_length_b 4.16626900
_cell_length_c 11.32844200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3NiGe2
_chemical_formula_sum 'Y12 Ni4 Ge8'
_cell_volume 537.40039208
_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
Y Y0 1 0.66491110 1.04156725 4.23469623 1
Y Y1 1 10.72133290 3.12470175 7.09374577 1
Y Y2 1 5.02821090 3.12470175 9.89891723 1
Y Y3 1 6.35803310 1.04156725 1.42952477 1
Y Y4 1 2.45748166 1.04156725 7.88750704 1
Y Y5 1 8.92876234 3.12470175 3.44093496 1
Y Y6 1 3.23564034 3.12470175 2.22328604 1
Y Y7 1 8.15060366 1.04156725 9.10515596 1
Y Y8 1 4.35285861 1.04156725 4.99307878 1
Y Y9 1 7.03338539 3.12470175 6.33536322 1
Y Y10 1 1.34026339 3.12470175 10.65729978 1
Y Y11 1 10.04598061 1.04156725 0.67114222 1
Ni Ni12 1 1.49035686 1.04156725 1.51328727 1
Ni Ni13 1 9.89588714 3.12470175 9.81515473 1
Ni Ni14 1 4.20276514 3.12470175 7.17750827 1
Ni Ni15 1 7.18347886 1.04156725 4.15093373 1
Ge Ge16 1 5.44658704 1.04156725 7.78677454 1
Ge Ge17 1 5.93965696 3.12470175 3.54166746 1
Ge Ge18 1 0.24653496 3.12470175 2.12255354 1
Ge Ge19 1 11.13970904 1.04156725 9.20588846 1
Ge Ge20 1 3.48520404 1.04156725 0.03821083 1
Ge Ge21 1 7.90103996 3.12470175 11.29023117 1
Ge Ge22 1 2.20791796 3.12470175 5.70243183 1
Ge Ge23 1 9.17832604 1.04156725 5.62601017 1
[/CIF]
| Ge8Ni4Y12 | Pnma | 62 | orthorhombic | mmm | 5,817.641537 | false |
[CIF]
data_NbSn2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21300995
_cell_length_b 3.21300995
_cell_length_c 8.83581140
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.65168355
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSn2Se
_chemical_formula_sum 'Nb1 Sn2 Se1'
_cell_volume 88.24969292
_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 0.00000000 0.00000000 4.41790570 1
Se Se1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 1.96369567 0.00000000 2.29568597 1
Sn Sn3 1 1.96369567 0.00000000 6.54012543 1
[/CIF]
| NbSeSn2 | Cmmm | 65 | orthorhombic | mmm | 7,701.284853 | false |
[CIF]
data_DyEr2Pu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56308213
_cell_length_b 5.56308213
_cell_length_c 5.56308213
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyEr2Pu
_chemical_formula_sum 'Dy1 Er2 Pu1'
_cell_volume 121.73947298
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 5.90053965 5.90053965 5.90053965 1
Er Er2 1 1.96684655 1.96684655 1.96684655 1
Pu Pu3 1 3.93369310 3.93369310 3.93369310 1
[/CIF]
| DyEr2Pu | Fm-3m | 225 | cubic | m-3m | 10,107.562551 | false |
[CIF]
data_Ca3SbOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73855430
_cell_length_b 5.73855430
_cell_length_c 5.73855430
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3SbOs
_chemical_formula_sum 'Ca3 Sb1 Os1'
_cell_volume 188.97636295
_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 0.00000000 1
Ca Ca1 1 0.00000000 2.86927715 0.00000000 1
Ca Ca2 1 0.00000000 0.00000000 2.86927715 1
Ca Ca3 1 2.86927715 0.00000000 0.00000000 1
Os Os4 1 2.86927715 2.86927715 2.86927715 1
[/CIF]
| Ca3OsSb | Pm-3m | 221 | cubic | m-3m | 3,797.9609 | false |
[CIF]
data_YInAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08307706
_cell_length_b 7.08307706
_cell_length_c 7.08307706
_cell_angle_alpha 33.68515579
_cell_angle_beta 33.68515579
_cell_angle_gamma 33.68515579
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInAs2
_chemical_formula_sum 'Y1 In1 As2'
_cell_volume 97.38795231
_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 4.95457761 1
As As1 1 -0.00000000 -0.00000000 15.07010561 1
In In2 1 0.00000000 -0.00000000 10.01234161 1
Y Y3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| As2InY | R-3m | 166 | trigonal | -3m | 6,028.588604 | false |
[CIF]
data_Rb2YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79223864
_cell_length_b 6.79223864
_cell_length_c 6.79223864
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2YbMg
_chemical_formula_sum 'Rb2 Yb1 Mg1'
_cell_volume 221.57655713
_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 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 7.20425700 7.20425700 7.20425700 1
Rb Rb2 1 2.40141900 2.40141900 2.40141900 1
Yb Yb3 1 4.80283800 4.80283800 4.80283800 1
[/CIF]
| MgRb2Yb | Fm-3m | 225 | cubic | m-3m | 2,760.073445 | false |
[CIF]
data_ZrBi2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90571946
_cell_length_b 3.90571946
_cell_length_c 7.28043523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrBi2Te
_chemical_formula_sum 'Zr1 Bi2 Te1'
_cell_volume 111.06045124
_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 1.95285973 1.95285973 1.57038362 1
Bi Bi1 1 1.95285973 1.95285973 5.71005161 1
Te Te2 1 0.00000000 0.00000000 3.64021762 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Bi2TeZr | P4/mmm | 123 | tetragonal | 4/mmm | 9,520.995328 | false |
[CIF]
data_ScNb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53844331
_cell_length_b 7.53844331
_cell_length_c 7.53844331
_cell_angle_alpha 158.40249163
_cell_angle_beta 158.40249163
_cell_angle_gamma 30.72998281
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNb2
_chemical_formula_sum 'Sc1 Nb2'
_cell_volume 58.00315012
_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 -0.00000000 0.00000000 9.75945352 1
Nb Nb1 1 -0.00000000 0.00000000 4.77854722 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Nb2Sc | I4/mmm | 139 | tetragonal | 4/mmm | 6,606.544548 | false |
[CIF]
data_Sb3Cl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24739348
_cell_length_b 6.24739348
_cell_length_c 5.23992795
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3Cl4
_chemical_formula_sum 'Sb3 Cl4'
_cell_volume 177.11431656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 3.96787943 1
Cl Cl1 1 0.00000000 0.00000000 1.27204852 1
Cl Cl2 1 0.00000000 3.60693431 0.00000000 1
Cl Cl3 1 3.12369674 1.80346715 0.00000000 1
Sb Sb4 1 1.56184837 2.70520073 2.61996398 1
Sb Sb5 1 3.12369674 0.00000000 2.61996398 1
Sb Sb6 1 -1.56184837 2.70520073 2.61996398 1
[/CIF]
| Cl4Sb3 | P6/mmm | 191 | hexagonal | 6/mmm | 4,754.2519 | false |
[CIF]
data_KYGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53651793
_cell_length_b 5.53651793
_cell_length_c 3.38622605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYGa2
_chemical_formula_sum 'K1 Y1 Ga2'
_cell_volume 103.79809127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 2.76825896 0.00000000 1.69311302 1
Ga Ga1 1 0.00000000 2.76825896 1.69311302 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 2.76825896 2.76825896 0.00000000 1
[/CIF]
| Ga2KY | P4/mmm | 123 | tetragonal | 4/mmm | 4,278.61663 | false |
[CIF]
data_NbOsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36248407
_cell_length_b 4.36248407
_cell_length_c 4.36248407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbOsAu
_chemical_formula_sum 'Nb1 Os1 Au1'
_cell_volume 58.70655081
_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 1.54237103 1.54237103 1.54237103 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 3.08474207 3.08474207 3.08474207 1
[/CIF]
| AuNbOs | F-43m | 216 | cubic | -43m | 13,579.910449 | false |
[CIF]
data_MoAuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26348431
_cell_length_b 4.26348431
_cell_length_c 4.26348431
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoAuF3
_chemical_formula_sum 'Mo1 Au1 F3'
_cell_volume 77.49862679
_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 2.13174215 2.13174215 2.13174215 1
F F1 1 2.13174215 0.00000000 0.00000000 1
F F2 1 0.00000000 2.13174215 0.00000000 1
F F3 1 0.00000000 0.00000000 2.13174215 1
Mo Mo4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AuF3Mo | Pm-3m | 221 | cubic | m-3m | 7,497.665542 | false |
[CIF]
data_ZrNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07395149
_cell_length_b 6.07395149
_cell_length_c 6.07395149
_cell_angle_alpha 147.96367797
_cell_angle_beta 147.96367797
_cell_angle_gamma 45.93898754
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiBi
_chemical_formula_sum 'Zr1 Ni1 Bi1'
_cell_volume 62.83966039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 11.04375899 1
Ni Ni1 1 0.00000000 -0.00000000 3.51902677 1
Zr Zr2 1 0.00000000 0.00000000 7.80667284 1
[/CIF]
| BiNiZr | I4mm | 107 | tetragonal | 4mm | 9,483.88031 | false |
[CIF]
data_MgSiSnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57387537
_cell_length_b 4.57387537
_cell_length_c 4.57387537
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSiSnC
_chemical_formula_sum 'Mg1 Si1 Sn1 C1'
_cell_volume 67.66093298
_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
C C0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 4.85132744 4.85132744 4.85132743 1
Si Si2 1 3.23421829 3.23421829 3.23421829 1
Sn Sn3 1 1.61710914 1.61710914 1.61710914 1
[/CIF]
| CMgSiSn | F-43m | 216 | cubic | -43m | 4,493.927112 | false |
[CIF]
data_Na4TaOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41869364
_cell_length_b 5.41869364
_cell_length_c 5.41869364
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4TaOs
_chemical_formula_sum 'Na4 Ta1 Os1'
_cell_volume 112.50421560
_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 4.77508126 4.77508126 2.88810878 1
Na Na1 1 4.77508126 2.88810878 4.77508126 1
Na Na2 1 2.88810878 4.77508126 4.77508126 1
Na Na3 1 2.88810878 2.88810878 2.88810878 1
Os Os4 1 5.74739253 5.74739253 5.74739253 1
Ta Ta5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Na4OsTa | F-43m | 216 | cubic | -43m | 6,835.806164 | false |
[CIF]
data_Nb2MoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80387781
_cell_length_b 4.57004033
_cell_length_c 5.26220970
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.77274234
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2MoIr
_chemical_formula_sum 'Nb2 Mo1 Ir1'
_cell_volume 66.24073400
_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 0.91655045 2.28502017 2.53785520 1
Mo Mo1 1 -0.08347478 0.00000000 3.94208331 1
Nb Nb2 1 -0.96184111 2.28502017 5.12283601 1
Nb Nb3 1 1.87563068 0.00000000 1.32090055 1
[/CIF]
| IrMoNb2 | Pm | 6 | monoclinic | m | 11,882.092273 | false |
[CIF]
data_LiBe3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87618991
_cell_length_b 3.87618991
_cell_length_c 3.87618991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe3P
_chemical_formula_sum 'Li1 Be3 P1'
_cell_volume 58.23916506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 1.93809495 1.93809495 1.93809495 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Be Be2 1 0.00000000 1.93809495 0.00000000 1
Be Be3 1 0.00000000 0.00000000 1.93809495 1
Be Be4 1 1.93809495 0.00000000 0.00000000 1
[/CIF]
| Be3LiP | Pm-3m | 221 | cubic | m-3m | 1,851.918451 | false |
[CIF]
data_HgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06441822
_cell_length_b 3.06441822
_cell_length_c 10.79143720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgSe
_chemical_formula_sum 'Hg2 Se2'
_cell_volume 101.33870716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 1.53220911 0.00000000 6.84844396 1
Hg Hg1 1 0.00000000 1.53220911 3.94299324 1
Se Se2 1 1.53220911 0.00000000 0.95805225 1
Se Se3 1 0.00000000 1.53220911 9.83338495 1
[/CIF]
| Hg2Se2 | P4/nmm | 129 | tetragonal | 4/mmm | 9,161.429213 | false |
[CIF]
data_Na2AlV
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80032695
_cell_length_b 2.80032695
_cell_length_c 10.52149415
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.10681411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlV
_chemical_formula_sum 'Na2 Al1 V1'
_cell_volume 82.49238542
_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 3.00227448 1
Na Na1 1 1.96091248 -0.00000000 0.37986603 1
Na Na2 1 0.00000000 0.00000000 7.55835816 1
V V3 1 1.96091248 -0.00000000 4.84174256 1
[/CIF]
| AlNa2V | Cmm2 | 35 | orthorhombic | mm2 | 2,494.109835 | false |
[CIF]
data_Sr2AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15918789
_cell_length_b 5.15918789
_cell_length_c 5.15918789
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2AlNi
_chemical_formula_sum 'Sr2 Al1 Ni1'
_cell_volume 97.10219223
_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
Ni Ni1 1 1.82404837 1.82404837 1.82404837 1
Sr Sr2 1 3.64809674 3.64809674 3.64809674 1
Sr Sr3 1 5.47214511 5.47214511 5.47214511 1
[/CIF]
| AlNiSr2 | F-43m | 216 | cubic | -43m | 4,461.891525 | false |
[CIF]
data_ZnSiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36770264
_cell_length_b 5.36770264
_cell_length_c 5.36770264
_cell_angle_alpha 142.29407981
_cell_angle_beta 140.68482943
_cell_angle_gamma 55.60931717
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiSb
_chemical_formula_sum 'Zn1 Si1 Sb1'
_cell_volume 59.48253757
_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 0.03687630 1
Si Si1 1 0.00000000 -0.00000000 6.49305319 1
Zn Zn2 1 -0.00000000 0.00000000 2.96599865 1
[/CIF]
| SbSiZn | Imm2 | 44 | orthorhombic | mm2 | 6,008.323879 | false |
[CIF]
data_HfTaAgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84627311
_cell_length_b 4.84627311
_cell_length_c 4.84627311
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTaAgHg
_chemical_formula_sum 'Hf1 Ta1 Ag1 Hg1'
_cell_volume 80.48383413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 5.14024887 5.14024887 5.14024887 1
Hg Hg2 1 1.71341629 1.71341629 1.71341629 1
Ta Ta3 1 3.42683258 3.42683258 3.42683258 1
[/CIF]
| AgHfHgTa | F-43m | 216 | cubic | -43m | 13,780.003715 | false |
[CIF]
data_InRuPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10406743
_cell_length_b 5.10406743
_cell_length_c 5.10406743
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InRuPb2
_chemical_formula_sum 'In1 Ru1 Pb2'
_cell_volume 94.02302321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 1.80456034 1.80456034 1.80456035 1
Pb Pb1 1 5.41368103 5.41368103 5.41368104 1
Pb Pb2 1 3.60912069 3.60912069 3.60912069 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| InPb2Ru | F-43m | 216 | cubic | -43m | 11,131.506002 | false |
[CIF]
data_ReHg2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75054288
_cell_length_b 5.75054288
_cell_length_c 2.88413935
_cell_angle_alpha 104.69594411
_cell_angle_beta 104.69594411
_cell_angle_gamma 120.08879504
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReHg2Os
_chemical_formula_sum 'Re1 Hg2 Os1'
_cell_volume 71.07884550
_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 1.43570578 2.49117136 0.00000000 1
Hg Hg1 1 1.43570578 -2.49117136 0.00000000 1
Os Os2 1 2.87141157 -0.00000000 0.00000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Hg2OsRe | C2/m | 12 | monoclinic | 2/m | 18,166.634506 | false |
[CIF]
data_TlBiIrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87180075
_cell_length_b 4.87180075
_cell_length_c 4.87180075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBiIrPt
_chemical_formula_sum 'Tl1 Bi1 Ir1 Pt1'
_cell_volume 81.76238610
_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 1.72244168 1.72244168 1.72244168 1
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 5.16732503 5.16732503 5.16732503 1
Tl Tl3 1 3.44488335 3.44488335 3.44488335 1
[/CIF]
| BiIrPtTl | F-43m | 216 | cubic | -43m | 16,260.961513 | false |
[CIF]
data_CaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00227060
_cell_length_b 4.00227060
_cell_length_c 9.01625783
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCl
_chemical_formula_sum 'Ca2 Cl2'
_cell_volume 125.07480980
_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
Ca Ca0 1 2.00113530 1.15535600 4.77913761 1
Ca Ca1 1 0.00000000 2.31071201 0.27100869 1
Cl Cl2 1 2.00113530 1.15535600 7.58215188 1
Cl Cl3 1 0.00000000 2.31071201 3.07402296 1
[/CIF]
| Ca2Cl2 | P6_3mc | 186 | hexagonal | 6mm | 2,005.554539 | false |
[CIF]
data_AlB2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83482681
_cell_length_b 3.02749893
_cell_length_c 4.70682747
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlB2Rh
_chemical_formula_sum 'Al1 B2 Rh1'
_cell_volume 40.39604145
_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
B B1 1 1.41741341 1.51374947 0.95877779 1
B B2 1 1.41741341 1.51374947 3.74804968 1
Rh Rh3 1 0.00000000 0.00000000 2.35341374 1
[/CIF]
| AlB2Rh | Pmmm | 47 | orthorhombic | mmm | 6,228.003253 | false |
[CIF]
data_Ca2GaMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09884802
_cell_length_b 4.75654590
_cell_length_c 6.08099225
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2GaMo
_chemical_formula_sum 'Ca2 Ga1 Mo1'
_cell_volume 89.63268771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 1.54942401 2.37827295 4.54036776 1
Ca Ca1 1 1.54942401 2.37827295 1.54062449 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.00000000 0.00000000 3.04049613 1
[/CIF]
| Ca2GaMo | Pmmm | 47 | orthorhombic | mmm | 4,554.432127 | false |
[CIF]
data_ZrMnCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68435711
_cell_length_b 2.68435711
_cell_length_c 8.22892400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.02211743
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMnCr2
_chemical_formula_sum 'Zr1 Mn1 Cr2'
_cell_volume 55.34915296
_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 7.96472362 1
Cr Cr1 1 1.52000959 0.00000000 6.15533867 1
Mn Mn2 1 0.00000000 0.00000000 4.36956918 1
Zr Zr3 1 1.52000959 0.00000000 2.08267854 1
[/CIF]
| Cr2MnZr | Cmm2 | 35 | orthorhombic | mm2 | 7,504.918762 | false |
[CIF]
data_ZnSiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83056490
_cell_length_b 6.83056490
_cell_length_c 6.83056490
_cell_angle_alpha 130.90036490
_cell_angle_beta 130.90036490
_cell_angle_gamma 71.97142616
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiAs2
_chemical_formula_sum 'Zn2 Si2 As4'
_cell_volume 178.06368360
_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 1.48976000 1.41899617 6.90880506 1
As As1 1 1.34823234 1.41899617 1.38176101 1
As As2 1 -1.41899617 1.48976000 4.14528304 1
As As3 1 4.25698850 1.34823234 -1.38176101 1
Si Si4 1 0.00000000 0.00000000 0.00000000 1
Si Si5 1 0.00000000 2.83799234 2.76352202 1
Zn Zn6 1 0.00000000 -0.00000000 5.52704405 1
Zn Zn7 1 2.83799234 0.00000000 2.76352202 1
[/CIF]
| As4Si2Zn2 | I-42d | 122 | tetragonal | -42m | 4,537.967467 | false |
[CIF]
data_BaAg4As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77694062
_cell_length_b 5.77694062
_cell_length_c 5.77694062
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAg4As
_chemical_formula_sum 'Ba1 Ag4 As1'
_cell_volume 136.32600681
_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 3.06269692 3.06269692 5.10713086 1
Ag Ag1 1 3.06269692 5.10713086 3.06269692 1
Ag Ag2 1 5.10713086 3.06269692 3.06269692 1
Ag Ag3 1 5.10713086 5.10713086 5.10713086 1
As As4 1 0.00000000 0.00000000 0.00000000 1
Ba Ba5 1 2.04245695 2.04245695 2.04245695 1
[/CIF]
| Ag4AsBa | F-43m | 216 | cubic | -43m | 7,840.943615 | false |
[CIF]
data_CaAlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43043786
_cell_length_b 4.43043786
_cell_length_c 4.43043786
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlCo3
_chemical_formula_sum 'Ca1 Al1 Co3'
_cell_volume 86.96408842
_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 2.21521893 2.21521893 2.21521893 1
Co Co1 1 2.21521893 0.00000000 2.21521893 1
Co Co2 1 2.21521893 2.21521893 0.00000000 1
Co Co3 1 0.00000000 2.21521893 2.21521893 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AlCaCo3 | Pm-3m | 221 | cubic | m-3m | 4,656.377234 | false |
[CIF]
data_KCr2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01416839
_cell_length_b 4.80108237
_cell_length_c 5.09165161
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCr2Ni
_chemical_formula_sum 'K1 Cr2 Ni1'
_cell_volume 73.68266885
_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 1.50708419 0.00000000 2.54582581 1
Cr Cr1 1 0.00000000 2.40054118 2.54582581 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 1.50708419 2.40054118 0.00000000 1
[/CIF]
| Cr2KNi | Pmmm | 47 | orthorhombic | mmm | 4,547.474382 | false |
[CIF]
data_BeOs2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36107793
_cell_length_b 4.36107793
_cell_length_c 4.83009896
_cell_angle_alpha 107.37821100
_cell_angle_beta 107.37821100
_cell_angle_gamma 39.75529809
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeOs2Se
_chemical_formula_sum 'Be1 Os2 Se1'
_cell_volume 55.70605356
_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 0.79412548 -0.00000000 4.08539792 1
Os Os1 1 6.71129970 -0.00000000 3.98132592 1
Os Os2 1 5.73609417 -0.00000000 1.19098511 1
Se Se3 1 3.42962197 -0.00000000 2.19233893 1
[/CIF]
| BeOs2Se | Cm | 8 | monoclinic | m | 13,963.472344 | false |
[CIF]
data_Ta4InFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40944565
_cell_length_b 5.40944565
_cell_length_c 5.40944565
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4InFe
_chemical_formula_sum 'Ta4 In1 Fe1'
_cell_volume 111.92917088
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 1.91252785 1.91252785 1.91252785 1
Ta Ta2 1 2.87092458 2.87092458 4.77918682 1
Ta Ta3 1 2.87092458 4.77918682 2.87092458 1
Ta Ta4 1 4.77918682 2.87092458 2.87092458 1
Ta Ta5 1 4.77918682 4.77918682 4.77918682 1
[/CIF]
| FeInTa4 | F-43m | 216 | cubic | -43m | 13,269.790727 | false |
[CIF]
data_ZnSnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58334126
_cell_length_b 4.58334126
_cell_length_c 5.05803515
_cell_angle_alpha 100.46074194
_cell_angle_beta 100.46074194
_cell_angle_gamma 38.17980188
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSnIr2
_chemical_formula_sum 'Zn1 Sn1 Ir2'
_cell_volume 64.45546523
_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 6.25543200 -0.00000000 1.17371444 1
Ir Ir1 1 1.43535546 -0.00000000 3.79008935 1
Sn Sn2 1 3.84539373 -0.00000000 2.48190190 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ir2SnZn | C2/m | 12 | monoclinic | 2/m | 14,646.644918 | false |
[CIF]
data_BaLiZrSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44143990
_cell_length_b 5.44143990
_cell_length_c 5.44143990
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLiZrSc
_chemical_formula_sum 'Ba1 Li1 Zr1 Sc1'
_cell_volume 113.92696072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.92383953 1.92383953 1.92383953 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Sc Sc2 1 3.84767905 3.84767905 3.84767905 1
Zr Zr3 1 5.77151858 5.77151858 5.77151858 1
[/CIF]
| BaLiScZr | F-43m | 216 | cubic | -43m | 4,087.660296 | false |
[CIF]
data_BaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18256413
_cell_length_b 4.18256413
_cell_length_c 5.06146454
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuSi
_chemical_formula_sum 'Ba1 Cu1 Si1'
_cell_volume 76.68175573
_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 2.09128209 1.20740225 2.53073227 1
Cu Cu1 1 0.00000002 2.41480452 0.00000000 1
Si Si2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaCuSi | P-6m2 | 187 | hexagonal | -6m2 | 4,958.083312 | false |
[CIF]
data_LaSn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17715329
_cell_length_b 5.17715329
_cell_length_c 5.17715329
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSn2Pd
_chemical_formula_sum 'La1 Sn2 Pd1'
_cell_volume 98.12012102
_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 3.66080020 3.66080020 3.66080020 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 5.49120030 5.49120030 5.49120030 1
Sn Sn3 1 1.83040010 1.83040010 1.83040010 1
[/CIF]
| LaPdSn2 | Fm-3m | 225 | cubic | m-3m | 8,169.758698 | false |
[CIF]
data_HfTi2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60302913
_cell_length_b 4.60302913
_cell_length_c 4.60302913
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTi2Re
_chemical_formula_sum 'Hf1 Ti2 Re1'
_cell_volume 68.96300410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 3.25483311 3.25483311 3.25483311 1
Re Re1 1 1.62741656 1.62741656 1.62741656 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 4.88224967 4.88224967 4.88224967 1
[/CIF]
| HfReTi2 | F-43m | 216 | cubic | -43m | 11,086.671575 | false |
[CIF]
data_FeHg2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14264461
_cell_length_b 3.14264461
_cell_length_c 8.53670805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHg2Cl
_chemical_formula_sum 'Fe1 Hg2 Cl1'
_cell_volume 84.31036533
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.00000000 0.00000000 4.93048978 1
Fe Fe1 1 1.57132231 1.57132231 6.24255356 1
Hg Hg2 1 0.00000000 0.00000000 8.10118168 1
Hg Hg3 1 1.57132231 1.57132231 2.06754510 1
[/CIF]
| ClFeHg2 | P4mm | 99 | tetragonal | 4mm | 9,699.658291 | false |
[CIF]
data_La2AlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76735493
_cell_length_b 5.76735493
_cell_length_c 4.96979058
_cell_angle_alpha 111.58133777
_cell_angle_beta 111.58133777
_cell_angle_gamma 50.94035088
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlSn
_chemical_formula_sum 'La2 Al1 Sn1'
_cell_volume 117.22306636
_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 1.16528280 -0.00000000 3.42609082 1
La La2 1 7.22357271 -0.00000000 1.11252732 1
Sn Sn3 1 4.19442775 -0.00000000 2.26930907 1
[/CIF]
| AlLa2Sn | C2/m | 12 | monoclinic | 2/m | 5,999.181154 | false |
[CIF]
data_GaBi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98668673
_cell_length_b 4.98668673
_cell_length_c 4.98668673
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaBi2Ru
_chemical_formula_sum 'Ga1 Bi2 Ru1'
_cell_volume 87.68418298
_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 1.76306000 1.76306000 1.76306000 1
Bi Bi1 1 5.28918000 5.28918000 5.28918000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 3.52612000 3.52612000 3.52612000 1
[/CIF]
| Bi2GaRu | Fm-3m | 225 | cubic | m-3m | 11,149.658379 | false |
[CIF]
data_CaHgB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94736809
_cell_length_b 2.94736809
_cell_length_c 7.00031581
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHgB2
_chemical_formula_sum 'Ca1 Hg1 B2'
_cell_volume 60.81159404
_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 0.70051838 1
B B1 1 1.47368405 1.47368405 1.05203798 1
Ca Ca2 1 0.00000000 0.00000000 3.14667360 1
Hg Hg3 1 1.47368405 1.47368405 5.60124382 1
[/CIF]
| B2CaHg | P4mm | 99 | tetragonal | 4mm | 7,162.166995 | false |
[CIF]
data_KNa2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80187591
_cell_length_b 5.80187591
_cell_length_c 4.19104845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2Pb
_chemical_formula_sum 'K1 Na2 Pb1'
_cell_volume 141.07808415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.00000000 2.90093795 2.09552423 1
Na Na2 1 2.90093795 0.00000000 2.09552423 1
Pb Pb3 1 2.90093795 2.90093795 0.00000000 1
[/CIF]
| KNa2Pb | P4/mmm | 123 | tetragonal | 4/mmm | 3,440.213781 | false |
[CIF]
data_AlH7C10NO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72216976
_cell_length_b 8.67340267
_cell_length_c 17.76361010
_cell_angle_alpha 91.97133859
_cell_angle_beta 100.65077666
_cell_angle_gamma 103.82559184
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlH7C10NO6
_chemical_formula_sum 'Al2 H14 C20 N2 O12'
_cell_volume 985.00338909
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 3.36108488 0.00000000 0.00000000 1
H H2 1 -3.70144095 5.98661607 15.90430819 1
H H3 1 5.06783933 0.99824028 1.49400515 1
H H4 1 -2.47457619 8.06501082 4.05143330 1
H H5 1 -0.39718937 -0.41557662 6.53269701 1
H H6 1 1.80673178 7.34925978 6.48182305 1
H H7 1 -0.44033341 -0.36440343 10.91649028 1
H H8 1 3.84097456 -1.08015447 13.34688003 1
H H9 1 1.76358775 7.40043298 10.86561632 1
H H10 1 1.84357618 7.47033166 2.94814000 1
H H11 1 -0.47717780 -0.48547531 14.45017333 1
H H12 1 0.89571720 1.48755879 17.20697511 1
H H13 1 1.60598859 3.01504149 16.79946400 1
H H14 1 0.47068118 5.49729756 0.19133822 1
H H15 1 -0.23959021 3.96981487 0.59884934 1
C C16 1 -0.29925679 4.57300899 17.22675952 1
C C17 1 1.73731323 -0.95499378 15.00203054 1
C C18 1 1.66565516 2.41184736 0.17155381 1
C C19 1 -0.37091485 7.93985014 2.39628280 1
C C20 1 -0.34992707 7.78073803 3.85561961 1
C C21 1 -1.54171472 7.92463344 4.59248870 1
C C22 1 -1.54444788 7.88412448 5.97247626 1
C C23 1 -0.32698619 7.69513185 6.67417763 1
C C24 1 0.86616697 7.51359475 5.95744889 1
C C25 1 0.86701677 7.55150616 4.55839056 1
C C26 1 -0.32318691 7.70345761 8.08880861 1
C C27 1 1.68958529 -0.71860125 9.30950473 1
C C28 1 1.69338457 -0.71027550 10.72413570 1
C C29 1 0.50023141 -0.52873840 11.44086444 1
C C30 1 0.49938161 -0.56664980 12.83992278 1
C C31 1 1.71632544 -0.79588167 13.54269372 1
C C32 1 2.90811310 -0.93977709 12.80582463 1
C C33 1 2.91084626 -0.89926813 11.42583707 1
C C34 1 -0.35630588 3.10227501 17.32113900 1
C C35 1 1.72270426 3.88258134 0.07717433 1
N N36 1 0.88546743 2.49840751 17.29482755 1
N N37 1 0.48093094 4.48644884 0.10348578 1
O O38 1 0.85474552 5.12358758 17.28998367 1
O O39 1 0.59519646 -0.88133833 15.62109304 1
O O40 1 2.75358181 1.75094128 0.32922175 1
O O41 1 -1.48627404 8.15209796 1.81132390 1
O O42 1 0.51165285 1.86126878 0.10832967 1
O O43 1 0.77120191 7.86619468 1.77722030 1
O O44 1 -1.38718344 5.23391508 17.06909158 1
O O45 1 2.85267242 -1.16724160 15.58698943 1
O O46 1 -3.67978916 6.50630466 16.72144858 1
O O47 1 5.04618754 0.47855169 0.67686475 1
O O48 1 2.04676533 7.37318636 3.92361308 1
O O49 1 -0.68036696 -0.38833000 13.47470025 1
[/CIF]
| C20H14Al2N2O12 | P-1 | 2 | triclinic | -1 | 890.609678 | true |
[CIF]
data_Tl2VBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75731225
_cell_length_b 10.75731225
_cell_length_c 10.75731225
_cell_angle_alpha 18.42170621
_cell_angle_beta 18.42170621
_cell_angle_gamma 18.42170621
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2VBi
_chemical_formula_sum 'Tl2 V1 Bi1'
_cell_volume 108.58353068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 -0.00000000 7.39698995 1
Tl Tl1 1 0.00000000 -0.00000000 0.16136100 1
Tl Tl2 1 -0.00000000 0.00000000 24.18785289 1
V V3 1 -0.00000000 0.00000000 15.82765002 1
[/CIF]
| BiTl2V | R3m | 160 | trigonal | 3m | 10,226.075445 | false |
[CIF]
data_Pu2GePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85287390
_cell_length_b 4.85287390
_cell_length_c 4.85287390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2GePt
_chemical_formula_sum 'Pu2 Ge1 Pt1'
_cell_volume 80.81314766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 3.43150005 3.43150005 3.43150005 1
Pu Pu2 1 5.14725007 5.14725007 5.14725007 1
Pu Pu3 1 1.71575002 1.71575002 1.71575002 1
[/CIF]
| GePtPu2 | Fm-3m | 225 | cubic | m-3m | 15,528.527992 | false |
[CIF]
data_SiBiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37264076
_cell_length_b 4.37264076
_cell_length_c 4.37264076
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiBiB2
_chemical_formula_sum 'Si1 Bi1 B2'
_cell_volume 59.11754601
_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 4.63788590 4.63788590 4.63788590 1
B B1 1 1.54596197 1.54596197 1.54596197 1
Bi Bi2 1 3.09192393 3.09192393 3.09192393 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| B2BiSi | Fm-3m | 225 | cubic | m-3m | 7,266.224547 | false |
[CIF]
data_TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23708783
_cell_length_b 3.23708783
_cell_length_c 5.66690599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcOs
_chemical_formula_sum 'Tc2 Os2'
_cell_volume 59.38202098
_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
Os Os0 1 1.61854392 0.00000000 5.00564402 1
Os Os1 1 0.00000000 1.61854392 0.66126197 1
Tc Tc2 1 1.61854392 0.00000000 2.09347657 1
Tc Tc3 1 0.00000000 1.61854392 3.57342942 1
[/CIF]
| Os2Tc2 | P4/nmm | 129 | tetragonal | 4/mmm | 16,170.616888 | false |
[CIF]
data_Te3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28626437
_cell_length_b 5.28626437
_cell_length_c 5.28626437
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3As
_chemical_formula_sum 'Te3 As1'
_cell_volume 104.45557816
_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
Te Te1 1 1.86897669 1.86897669 1.86897669 1
Te Te2 1 3.73795338 3.73795338 3.73795338 1
Te Te3 1 5.60693007 5.60693007 5.60693007 1
[/CIF]
| AsTe3 | Fm-3m | 225 | cubic | m-3m | 7,276.438576 | false |
[CIF]
data_TaTe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17751660
_cell_length_b 3.17751660
_cell_length_c 9.45394577
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.02856293
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTe2Pd
_chemical_formula_sum 'Ta1 Te2 Pd1'
_cell_volume 95.39299997
_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
Pd Pd0 1 0.00000000 0.00000000 4.35460853 1
Ta Ta1 1 2.20671870 0.00000000 2.64273123 1
Te Te2 1 0.00000000 0.00000000 0.74579238 1
Te Te3 1 2.20671870 0.00000000 6.43778642 1
[/CIF]
| PdTaTe2 | Cmm2 | 35 | orthorhombic | mm2 | 9,444.667442 | false |
[CIF]
data_CaMg2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91502399
_cell_length_b 4.71711699
_cell_length_c 6.30654571
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2W
_chemical_formula_sum 'Ca1 Mg2 W1'
_cell_volume 86.71821474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 4.62381439 1
Mg Mg1 1 1.45751200 2.35855850 0.07482748 1
Mg Mg2 1 0.00000000 0.00000000 1.69514689 1
W W3 1 1.45751200 2.35855850 3.06602974 1
[/CIF]
| CaMg2W | Pmm2 | 25 | orthorhombic | mm2 | 5,218.550591 | false |
[CIF]
data_Mg2ScTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09744596
_cell_length_b 5.09744596
_cell_length_c 5.09744596
_cell_angle_alpha 130.55666092
_cell_angle_beta 130.55666092
_cell_angle_gamma 72.51840510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ScTc
_chemical_formula_sum 'Mg2 Sc1 Tc1'
_cell_volume 74.71906655
_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 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 2.13180617 -0.00000000 2.05516181 1
Sc Sc2 1 0.00000000 0.00000000 4.11032362 1
Tc Tc3 1 -0.00000000 2.13180617 2.05516181 1
[/CIF]
| Mg2ScTc | I-4m2 | 119 | tetragonal | -42m | 4,277.455219 | false |
[CIF]
data_HfTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09112544
_cell_length_b 3.09112544
_cell_length_c 4.85343000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTi
_chemical_formula_sum 'Hf1 Ti1'
_cell_volume 40.16175309
_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 0.00000002 1.78466210 2.42671500 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HfTi | P-6m2 | 187 | hexagonal | -6m2 | 9,359.018656 | false |