Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files Community
1
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_YGaAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79757820 _cell_length_b 4.79757820 _cell_length_c 4.79757820 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaAs _chemical_formula_sum 'Y1 Ga1 As1' _cell_volume 78.08204695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69620004 1.69620004 1.69620004 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 3.39240008 3.39240008 3.39240008 1 [/CIF]
AsGaY
F-43m
216
cubic
-43m
4,966.822226
false
[CIF] data_Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07804412 _cell_length_b 3.07804412 _cell_length_c 3.07804412 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf _chemical_formula_sum Hf1 _cell_volume 20.62099059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf
Fm-3m
225
cubic
m-3m
14,373.19981
false
[CIF] data_GaHgP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67011833 _cell_length_b 5.41956393 _cell_length_c 6.35864645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaHgP2 _chemical_formula_sum 'Ga1 Hg1 P2' _cell_volume 92.01519060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 0.00000000 0.00000000 3.17932322 1 P P2 1 1.33505917 2.70978197 5.28972123 1 P P3 1 1.33505917 2.70978197 1.06892522 1 [/CIF]
GaHgP2
Pmmm
47
orthorhombic
mmm
5,996.092349
false
[CIF] data_ZrFe2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98280365 _cell_length_b 4.98280365 _cell_length_c 4.98280365 _cell_angle_alpha 135.19382144 _cell_angle_beta 135.19382144 _cell_angle_gamma 65.22919351 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFe2Os _chemical_formula_sum 'Zr1 Fe2 Os1' _cell_volume 60.54522511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89904725 -0.00000000 2.09854541 1 Fe Fe1 1 -0.00000000 1.89904725 2.09854541 1 Os Os2 1 0.00000000 -0.00000000 4.19709081 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2OsZr
I4/mmm
139
tetragonal
4/mmm
10,782.534373
false
[CIF] data_BaSrLaBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24469757 _cell_length_b 6.24469757 _cell_length_c 6.24469757 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrLaBiO6 _chemical_formula_sum 'Ba1 Sr1 La1 Bi1 O6' _cell_volume 172.19448341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.20783400 2.20783400 2.20783400 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 6.62350200 6.62350200 6.62350200 1 Bi Bi3 1 4.41566800 4.41566800 4.41566800 1 O O4 1 4.41566800 6.51145884 4.41566800 1 O O5 1 2.31987716 4.41566800 4.41566800 1 O O6 1 4.41566800 4.41566800 2.31987716 1 O O7 1 4.41566800 4.41566800 6.51145884 1 O O8 1 4.41566800 2.31987716 4.41566800 1 O O9 1 6.51145884 4.41566800 4.41566800 1 [/CIF]
BaBiLaO6Sr
F-43m
216
cubic
-43m
6,449.783464
false
[CIF] data_Hf2CuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22183521 _cell_length_b 3.46360062 _cell_length_c 6.30838405 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.31084416 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CuPd _chemical_formula_sum 'Hf2 Cu1 Pd1' _cell_volume 70.27870863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 1.54839468 1.73180031 1.53230534 1 Hf Hf2 1 1.30911257 1.73180031 4.76554941 1 Pd Pd3 1 -0.18216398 0.00000000 3.14892738 1 [/CIF]
CuHf2Pd
P2/m
10
monoclinic
2/m
12,450.633144
false
[CIF] data_Tc2PtCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38830942 _cell_length_b 5.38830942 _cell_length_c 4.96716677 _cell_angle_alpha 116.34777345 _cell_angle_beta 116.34777345 _cell_angle_gamma 29.91324658 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2PtCl _chemical_formula_sum 'Tc2 Pt1 Cl1' _cell_volume 63.88114074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.30525530 0.00000000 2.25737360 1 Pt Pt1 1 7.18063283 -0.00000000 0.79969585 1 Tc Tc2 1 10.04836134 -0.00000000 0.35815399 1 Tc Tc3 1 1.07182001 -0.00000000 3.20282310 1 [/CIF]
ClPtTc2
Cm
8
monoclinic
m
11,134.599423
false
[CIF] data_VFe2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96694950 _cell_length_b 3.96694950 _cell_length_c 3.96694950 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFe2Si _chemical_formula_sum 'V1 Fe2 Si1' _cell_volume 44.14230598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.20758534 4.20758534 4.20758534 1 Fe Fe1 1 1.40252844 1.40252844 1.40252845 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 2.80505689 2.80505689 2.80505689 1 [/CIF]
Fe2SiV
Fm-3m
225
cubic
m-3m
7,174.365321
false
[CIF] data_HfMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67272718 _cell_length_b 3.67272718 _cell_length_c 3.98181130 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMn2 _chemical_formula_sum 'Hf1 Mn2' _cell_volume 46.51453081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 2.12045003 1.93347853 1 Mn Mn2 1 1.83636359 1.06022501 2.04833277 1 [/CIF]
HfMn2
P-3m1
164
trigonal
-3m
10,294.485393
false
[CIF] data_TlBRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33163989 _cell_length_b 4.33163989 _cell_length_c 4.33163989 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBRu2 _chemical_formula_sum 'Tl1 B1 Ru2' _cell_volume 57.47011096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 1.53146597 1.53146597 1.53146597 1 Ru Ru2 1 4.59439791 4.59439791 4.59439791 1 Tl Tl3 1 3.06293194 3.06293194 3.06293194 1 [/CIF]
BRu2Tl
Fm-3m
225
cubic
m-3m
12,058.440421
false
[CIF] data_Ca4ZrBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82471523 _cell_length_b 6.82471523 _cell_length_c 6.82471523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4ZrBr _chemical_formula_sum 'Ca4 Zr1 Br1' _cell_volume 224.77013493 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 6.01934790 6.01934790 3.63225694 1 Ca Ca2 1 6.01934790 3.63225694 6.01934790 1 Ca Ca3 1 3.63225694 6.01934790 6.01934790 1 Ca Ca4 1 3.63225694 3.63225694 3.63225694 1 Zr Zr5 1 7.23870363 7.23870363 7.23870363 1 [/CIF]
BrCa4Zr
F-43m
216
cubic
-43m
2,448.586279
false
[CIF] data_Mg2MnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43702932 _cell_length_b 3.43702932 _cell_length_c 6.78557219 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2MnIn _chemical_formula_sum 'Mg2 Mn1 In1' _cell_volume 80.15912154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.39278610 1 Mg Mg1 1 1.71851466 1.71851466 5.27906510 1 Mg Mg2 1 1.71851466 1.71851466 1.50650709 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InMg2Mn
P4/mmm
123
tetragonal
4/mmm
4,523.56939
false
[CIF] data_KHfCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56560930 _cell_length_b 7.56560930 _cell_length_c 7.56560930 _cell_angle_alpha 155.23682678 _cell_angle_beta 155.23682678 _cell_angle_gamma 35.30434298 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHfCo _chemical_formula_sum 'K1 Hf1 Co1' _cell_volume 75.88960112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 13.95275305 1 Hf Hf1 1 -0.00000000 0.00000000 5.63798558 1 K K2 1 -0.00000000 0.00000000 9.24679005 1 [/CIF]
CoHfK
I4mm
107
tetragonal
4mm
6,050.562112
false
[CIF] data_Co2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14294987 _cell_length_b 7.14294987 _cell_length_c 4.27118034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 159.19602975 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2W _chemical_formula_sum 'Co4 W2' _cell_volume 77.40009883 _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 Co Co0 1 1.28968262 -1.45736848 3.20338525 1 Co Co1 1 1.28968262 1.45736848 1.06779508 1 Co Co2 1 1.28968262 6.39322606 1.06779508 1 Co Co3 1 1.28968262 -6.39322606 3.20338525 1 W W4 1 1.28968262 2.89488569 3.20338525 1 W W5 1 1.28968262 -2.89488569 1.06779508 1 [/CIF]
Co4W2
Cmcm
63
orthorhombic
mmm
12,945.597093
false
[CIF] data_Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74115358 _cell_length_b 2.74115358 _cell_length_c 2.74115358 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo _chemical_formula_sum Mo1 _cell_volume 15.85543704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo
Im-3m
229
cubic
m-3m
10,049.885628
false
[CIF] data_YGeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28859382 _cell_length_b 4.28859382 _cell_length_c 3.75684860 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGeIr2 _chemical_formula_sum 'Y1 Ge1 Ir2' _cell_volume 69.09609828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.00000000 2.14429691 1.87842430 1 Ir Ir2 1 2.14429691 0.00000000 1.87842430 1 Y Y3 1 2.14429691 2.14429691 0.00000000 1 [/CIF]
GeIr2Y
P4/mmm
123
tetragonal
4/mmm
13,121.158692
false
[CIF] data_BeSiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94879841 _cell_length_b 2.94879841 _cell_length_c 5.53408166 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSiRu2 _chemical_formula_sum 'Be1 Si1 Ru2' _cell_volume 48.12112042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.15309397 1 Ru Ru1 1 1.47439921 1.47439921 5.25256874 1 Ru Ru2 1 0.00000000 0.00000000 1.57123082 1 Si Si3 1 1.47439921 1.47439921 2.85831062 1 [/CIF]
BeRu2Si
P4mm
99
tetragonal
4mm
8,255.491844
false
[CIF] data_NaTiNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68947749 _cell_length_b 4.68947749 _cell_length_c 4.68947749 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiNb _chemical_formula_sum 'Na1 Ti1 Nb1' _cell_volume 72.92196576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 3.31596133 3.31596133 3.31596133 1 Ti Ti2 1 1.65798066 1.65798066 1.65798066 1 [/CIF]
NaNbTi
F-43m
216
cubic
-43m
3,729.124746
false
[CIF] data_LiYSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96192151 _cell_length_b 4.96192151 _cell_length_c 4.96192151 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYSn _chemical_formula_sum 'Li1 Y1 Sn1' _cell_volume 86.38427118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 1.75430418 1.75430418 1.75430417 1 Y Y2 1 3.50860835 3.50860835 3.50860835 1 [/CIF]
LiSnY
F-43m
216
cubic
-43m
4,124.362301
false
[CIF] data_ZnCoHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23482414 _cell_length_b 4.23482414 _cell_length_c 3.81702117 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCoHg2 _chemical_formula_sum 'Zn1 Co1 Hg2' _cell_volume 68.45344789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 0.00000000 2.11741207 1.90851058 1 Hg Hg2 1 2.11741207 0.00000000 1.90851058 1 Zn Zn3 1 2.11741207 2.11741207 0.00000000 1 [/CIF]
CoHg2Zn
P4/mmm
123
tetragonal
4/mmm
12,748.351676
false
[CIF] data_ZnRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75914420 _cell_length_b 4.75914420 _cell_length_c 4.75914420 _cell_angle_alpha 146.49663852 _cell_angle_beta 131.68257074 _cell_angle_gamma 60.07561549 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRuPt _chemical_formula_sum 'Zn1 Ru1 Pt1' _cell_volume 44.02989452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 -0.00000000 8.23407372 1 Ru Ru1 1 0.00000000 0.00000000 5.50223085 1 Zn Zn2 1 0.00000000 -0.00000000 2.74357020 1 [/CIF]
PtRuZn
Imm2
44
orthorhombic
mm2
13,634.85735
false
[CIF] data_LaTl2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12057940 _cell_length_b 5.12057940 _cell_length_c 5.12057940 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTl2Co _chemical_formula_sum 'La1 Tl2 Co1' _cell_volume 94.93848942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.62079642 3.62079642 3.62079642 1 Tl Tl2 1 1.81039821 1.81039821 1.81039821 1 Tl Tl3 1 5.43119463 5.43119463 5.43119463 1 [/CIF]
CoLaTl2
Fm-3m
225
cubic
m-3m
10,609.940676
false
[CIF] data_LiHfTaCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46341077 _cell_length_b 4.46341077 _cell_length_c 4.46341077 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfTaCo _chemical_formula_sum 'Li1 Hf1 Ta1 Co1' _cell_volume 62.87609655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.73416203 4.73416203 4.73416203 1 Hf Hf1 1 1.57805401 1.57805401 1.57805401 1 Li Li2 1 0.00000000 -0.00000000 0.00000000 1 Ta Ta3 1 3.15610802 3.15610802 3.15610802 1 [/CIF]
CoHfLiTa
F-43m
216
cubic
-43m
11,232.365793
false
[CIF] data_ScV2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48558909 _cell_length_b 4.48558909 _cell_length_c 4.48558909 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScV2Se _chemical_formula_sum 'Sc1 V2 Se1' _cell_volume 63.81803991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 3.17179046 3.17179046 3.17179046 1 V V2 1 1.58589523 1.58589523 1.58589523 1 V V3 1 4.75768569 4.75768569 4.75768569 1 [/CIF]
ScSeV2
Fm-3m
225
cubic
m-3m
5,875.265287
false
[CIF] data_AlBiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73557286 _cell_length_b 4.73557286 _cell_length_c 3.35178857 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBiPt2 _chemical_formula_sum 'Al1 Bi1 Pt2' _cell_volume 75.16603839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 2.36778643 2.36778643 0.00000000 1 Pt Pt2 1 2.36778643 0.00000000 1.67589429 1 Pt Pt3 1 0.00000000 2.36778643 1.67589429 1 [/CIF]
AlBiPt2
P4/mmm
123
tetragonal
4/mmm
13,832.220589
false
[CIF] data_YIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98888375 _cell_length_b 4.98888375 _cell_length_c 5.55586018 _cell_angle_alpha 108.13103377 _cell_angle_beta 108.13103377 _cell_angle_gamma 45.76887788 _symmetry_Int_Tables_number 1 _chemical_formula_structural YIn2Pd _chemical_formula_sum 'Y1 In2 Pd1' _cell_volume 93.25829987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.78673557 0.00000000 3.62615736 1 In In1 1 6.52904881 0.00000000 1.60316299 1 Pd Pd2 1 3.65789219 0.00000000 2.61466018 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2PdY
C2/m
12
monoclinic
2/m
7,566.787672
false
[CIF] data_KNaLaBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80796611 _cell_length_b 5.80796611 _cell_length_c 5.80796611 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaLaBi _chemical_formula_sum 'K1 Na1 La1 Bi1' _cell_volume 138.53427059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.16027833 6.16027833 6.16027833 1 K K1 1 4.10685222 4.10685222 4.10685222 1 La La2 1 2.05342611 2.05342611 2.05342611 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiKLaNa
F-43m
216
cubic
-43m
4,914.146799
false
[CIF] data_GePbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50349802 _cell_length_b 3.50349802 _cell_length_c 10.26699675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.36737043 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePbCl2 _chemical_formula_sum 'Ge1 Pb1 Cl2' _cell_volume 108.73220020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24812272 1 Cl Cl1 1 1.74201291 0.00000000 7.29337849 1 Ge Ge2 1 0.00000000 0.00000000 5.50229742 1 Pb Pb3 1 1.74201291 0.00000000 2.35669660 1 [/CIF]
Cl2GePb
Cmm2
35
orthorhombic
mm2
5,356.531316
false
[CIF] data_Hf2RuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84102495 _cell_length_b 4.84102495 _cell_length_c 3.17433798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2RuBr _chemical_formula_sum 'Hf2 Ru1 Br1' _cell_volume 74.39226936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 2.42051248 1.58716899 1 Hf Hf2 1 2.42051248 0.00000000 1.58716899 1 Ru Ru3 1 2.42051248 2.42051248 0.00000000 1 [/CIF]
BrHf2Ru
P4/mmm
123
tetragonal
4/mmm
12,007.882548
false
[CIF] data_Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41782528 _cell_length_b 7.41782528 _cell_length_c 7.41782528 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn _chemical_formula_sum Mn29 _cell_volume 314.20124944 _cell_formula_units_Z 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 2.72347192 2.72347192 2.72347192 1 Mn Mn2 1 -1.55921150 1.55921150 1.55921150 1 Mn Mn3 1 1.55921150 -1.55921150 1.55921150 1 Mn Mn4 1 1.55921150 1.55921150 -1.55921150 1 Mn Mn5 1 3.05481766 3.05481766 0.32489554 1 Mn Mn6 1 1.22786576 1.22786576 4.60757896 1 Mn Mn7 1 1.22786576 -1.22786576 3.95778788 1 Mn Mn8 1 -1.22786576 1.22786576 3.95778788 1 Mn Mn9 1 0.32489554 3.05481766 3.05481766 1 Mn Mn10 1 4.60757896 1.22786576 1.22786576 1 Mn Mn11 1 3.95778788 1.22786576 -1.22786576 1 Mn Mn12 1 3.95778788 -1.22786576 1.22786576 1 Mn Mn13 1 3.05481766 0.32489554 3.05481766 1 Mn Mn14 1 1.22786576 4.60757896 1.22786576 1 Mn Mn15 1 -1.22786576 3.95778788 1.22786576 1 Mn Mn16 1 1.22786576 3.95778788 -1.22786576 1 Mn Mn17 1 0.76163298 0.76163298 2.40895259 1 Mn Mn18 1 3.52105044 3.52105044 -1.87373083 1 Mn Mn19 1 -0.76163298 0.76163298 6.15641425 1 Mn Mn20 1 0.76163298 -0.76163298 6.15641425 1 Mn Mn21 1 2.40895259 0.76163298 0.76163298 1 Mn Mn22 1 -1.87373083 3.52105044 3.52105044 1 Mn Mn23 1 6.15641425 -0.76163298 0.76163298 1 Mn Mn24 1 6.15641425 0.76163298 -0.76163298 1 Mn Mn25 1 0.76163298 2.40895259 0.76163298 1 Mn Mn26 1 3.52105044 -1.87373083 3.52105044 1 Mn Mn27 1 0.76163298 6.15641425 -0.76163298 1 Mn Mn28 1 -0.76163298 6.15641425 0.76163298 1 [/CIF]
Mn29
I-43m
217
cubic
-43m
8,420.005757
false
[CIF] data_TaCuNiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30830868 _cell_length_b 4.30830868 _cell_length_c 4.30830868 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCuNiPd _chemical_formula_sum 'Ta1 Cu1 Ni1 Pd1' _cell_volume 56.54646192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52321714 1.52321714 1.52321714 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 3.04643428 3.04643428 3.04643428 1 Ta Ta3 1 4.56965142 4.56965142 4.56965142 1 [/CIF]
CuNiPdTa
F-43m
216
cubic
-43m
12,028.495989
false
[CIF] data_Zr2BeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25710656 _cell_length_b 3.25710656 _cell_length_c 6.40742302 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2BeOs _chemical_formula_sum 'Zr2 Be1 Os1' _cell_volume 67.97470503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 3.20371151 1 Zr Zr2 1 1.62855328 1.62855328 4.85410715 1 Zr Zr3 1 1.62855328 1.62855328 1.55331587 1 [/CIF]
BeOsZr2
P4/mmm
123
tetragonal
4/mmm
9,324.225214
false
[CIF] data_Sc2NbSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53063050 _cell_length_b 5.53063050 _cell_length_c 5.53063050 _cell_angle_alpha 134.38896045 _cell_angle_beta 134.38896045 _cell_angle_gamma 66.48111403 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NbSn _chemical_formula_sum 'Sc2 Nb1 Sn1' _cell_volume 85.02822965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.62568943 1 Sc Sc1 1 0.00000000 2.14369669 2.31284471 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 2.14369669 0.00000000 2.31284471 1 [/CIF]
NbSc2Sn
I-4m2
119
tetragonal
-42m
5,888.625042
false
[CIF] data_Ti2SbP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37000267 _cell_length_b 3.37000267 _cell_length_c 6.35762458 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.61221644 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SbP _chemical_formula_sum 'Ti2 Sb1 P1' _cell_volume 72.17443867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.75869256 1 Sb Sb1 1 2.34919068 -0.00000000 1.38807740 1 Ti Ti2 1 0.00000000 0.00000000 6.22806458 1 Ti Ti3 1 2.34919068 -0.00000000 4.51922690 1 [/CIF]
PSbTi2
Cmm2
35
orthorhombic
mm2
5,716.572698
false
[CIF] data_Be4NbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59465191 _cell_length_b 4.59465191 _cell_length_c 4.59465191 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4NbAu _chemical_formula_sum 'Be4 Nb1 Au1' _cell_volume 68.58716402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62445476 1.62445476 1.62445476 1 Be Be1 1 2.39601472 2.39601472 4.10180432 1 Be Be2 1 2.39601472 4.10180432 2.39601472 1 Be Be3 1 4.10180432 2.39601472 2.39601472 1 Be Be4 1 4.10180432 4.10180432 4.10180432 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBe4Nb
F-43m
216
cubic
-43m
7,890.772057
false
[CIF] data_Na2HfIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50602271 _cell_length_b 6.50602271 _cell_length_c 2.98895801 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 123.38046637 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2HfIn _chemical_formula_sum 'Na2 Hf1 In1' _cell_volume 105.64669034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.08540509 -0.00000000 0.00000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 1.54270254 2.86393990 1.49447900 1 Na Na3 1 1.54270255 -2.86393989 1.49447900 1 [/CIF]
HfInNa2
Cmmm
65
orthorhombic
mmm
5,332.871392
false
[CIF] data_Re2BRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75230687 _cell_length_b 2.75230687 _cell_length_c 6.55757129 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2BRu _chemical_formula_sum 'Re2 B1 Ru1' _cell_volume 49.67486883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 1.37615344 1.37615344 1.33573943 1 Re Re2 1 1.37615344 1.37615344 5.22183186 1 Ru Ru3 1 0.00000000 0.00000000 3.27878565 1 [/CIF]
BRe2Ru
P4/mmm
123
tetragonal
4/mmm
16,189.08688
false
[CIF] data_NaZnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81247118 _cell_length_b 5.81247118 _cell_length_c 5.81247118 _cell_angle_alpha 147.78983692 _cell_angle_beta 147.78983692 _cell_angle_gamma 46.19570604 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnRu _chemical_formula_sum 'Na1 Zn1 Ru1' _cell_volume 55.59879896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 10.68465323 1 Ru Ru1 1 -0.00000000 0.00000000 3.17127398 1 Zn Zn2 1 0.00000000 -0.00000000 7.53015835 1 [/CIF]
NaRuZn
I4mm
107
tetragonal
4mm
5,657.894479
false
[CIF] data_SrGaRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44137276 _cell_length_b 5.44137276 _cell_length_c 5.44137276 _cell_angle_alpha 136.84379278 _cell_angle_beta 136.84379278 _cell_angle_gamma 62.67848103 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGaRh2 _chemical_formula_sum 'Sr1 Ga1 Rh2' _cell_volume 74.44684385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 2.00116930 -0.00000000 2.32374592 1 Rh Rh2 1 0.00000000 -0.00000000 4.64749184 1 Sr Sr3 1 -0.00000000 2.00116930 2.32374592 1 [/CIF]
GaRh2Sr
I-4m2
119
tetragonal
-42m
8,100.160772
false
[CIF] data_CdAs2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25665302 _cell_length_b 3.25665302 _cell_length_c 7.91845373 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdAs2Cl _chemical_formula_sum 'Cd1 As2 Cl1' _cell_volume 83.98144862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62832651 1.62832651 2.10604928 1 As As1 1 1.62832651 1.62832651 5.81240445 1 Cd Cd2 1 0.00000000 0.00000000 3.95922687 1 Cl Cl3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2CdCl
P4/mmm
123
tetragonal
4/mmm
5,886.471883
false
[CIF] data_ScTlBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20058616 _cell_length_b 5.20058616 _cell_length_c 5.20058616 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTlBr _chemical_formula_sum 'Sc1 Tl1 Br1' _cell_volume 99.45849652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.67736974 3.67736974 3.67736974 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 1.83868487 1.83868487 1.83868487 1 [/CIF]
BrScTl
F-43m
216
cubic
-43m
5,496.978489
false
[CIF] data_NaFe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22361185 _cell_length_b 4.22361185 _cell_length_c 4.22361185 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFe2Mo _chemical_formula_sum 'Na1 Fe2 Mo1' _cell_volume 53.27666132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49327229 1.49327229 1.49327229 1 Fe Fe1 1 2.98654458 2.98654458 2.98654458 1 Mo Mo2 1 4.47981687 4.47981687 4.47981687 1 Na Na3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
Fe2MoNa
F-43m
216
cubic
-43m
7,188.632653
false
[CIF] data_FeReP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08906831 _cell_length_b 4.08906831 _cell_length_c 4.08906831 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeReP2 _chemical_formula_sum 'Fe1 Re1 P2' _cell_volume 48.34572741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 4.33711190 4.33711190 4.33711190 1 P P2 1 1.44570396 1.44570397 1.44570397 1 Re Re3 1 2.89140793 2.89140793 2.89140793 1 [/CIF]
FeP2Re
Fm-3m
225
cubic
m-3m
10,441.524264
false
[CIF] data_K _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70275431 _cell_length_b 4.70275431 _cell_length_c 4.70275431 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K _chemical_formula_sum K1 _cell_volume 73.54308968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 [/CIF]
K
Fm-3m
225
cubic
m-3m
882.805643
false
[CIF] data_Co2BBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90920537 _cell_length_b 5.90920537 _cell_length_c 5.90920537 _cell_angle_alpha 31.19149495 _cell_angle_beta 31.19149495 _cell_angle_gamma 31.19149495 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2BBr _chemical_formula_sum 'Co2 B1 Br1' _cell_volume 49.11196104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 -0.00000000 -0.00000000 8.42587567 1 Co Co2 1 -0.00000000 -0.00000000 12.09116444 1 Co Co3 1 -0.00000000 -0.00000000 4.76058689 1 [/CIF]
BBrCo2
R-3m
166
trigonal
-3m
7,058.516897
false
[CIF] data_HgTeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50651627 _cell_length_b 4.50651627 _cell_length_c 5.68825727 _cell_angle_alpha 101.39361128 _cell_angle_beta 101.39361128 _cell_angle_gamma 42.19078313 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgTeIr2 _chemical_formula_sum 'Hg1 Te1 Ir2' _cell_volume 75.82498916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.60229007 0.00000000 2.77964206 1 Ir Ir1 1 1.18519404 -0.00000000 4.34098580 1 Ir Ir2 1 6.01938610 0.00000000 1.21829832 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgIr2Te
C2/m
12
monoclinic
2/m
15,606.200607
false
[CIF] data_Ga2GePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10016074 _cell_length_b 5.10016074 _cell_length_c 3.20030869 _cell_angle_alpha 102.52265216 _cell_angle_beta 102.52265216 _cell_angle_gamma 114.04287206 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2GePd _chemical_formula_sum 'Ga2 Ge1 Pd1' _cell_volume 69.73121666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75067033 -2.13919682 1.46772329 1 Ga Ga1 1 0.75067033 2.13919682 1.46772329 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 2.77614615 0.00000000 0.00000000 1 [/CIF]
Ga2GePd
C2/m
12
monoclinic
2/m
7,584.718599
false
[CIF] data_MnHgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37001987 _cell_length_b 4.37001987 _cell_length_c 7.55622652 _cell_angle_alpha 102.37693083 _cell_angle_beta 102.37693083 _cell_angle_gamma 51.95832820 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnHgBr2 _chemical_formula_sum 'Mn1 Hg1 Br2' _cell_volume 110.36898577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.79611170 -0.00000000 6.04384120 1 Br Br1 1 5.25910694 -0.00000000 1.29445185 1 Hg Hg2 1 3.02760932 -0.00000000 3.66914653 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2HgMn
C2/m
12
monoclinic
2/m
6,248.872576
false
[CIF] data_LiCrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71543535 _cell_length_b 3.71543535 _cell_length_c 3.71543535 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCrO3 _chemical_formula_sum 'Li1 Cr1 O3' _cell_volume 51.28957808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.85771768 1.85771768 1.85771768 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 1.85771768 1.85771768 1 O O3 1 1.85771768 0.00000000 1.85771768 1 O O4 1 1.85771768 1.85771768 0.00000000 1 [/CIF]
CrLiO3
Pm-3m
221
cubic
m-3m
3,462.111601
false
[CIF] data_ZrNbBiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83546104 _cell_length_b 4.83546104 _cell_length_c 4.83546104 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNbBiIr _chemical_formula_sum 'Zr1 Nb1 Bi1 Ir1' _cell_volume 79.94635486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70959365 1.70959365 1.70959365 1 Ir Ir1 1 5.12878094 5.12878094 5.12878094 1 Nb Nb2 1 3.41918729 3.41918729 3.41918729 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiIrNbZr
F-43m
216
cubic
-43m
12,157.648052
false
[CIF] data_YAl2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65799491 _cell_length_b 3.65799491 _cell_length_c 6.96226608 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl2Pb _chemical_formula_sum 'Y1 Al2 Pb1' _cell_volume 93.16157251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82899746 1.82899746 0.25924743 1 Al Al1 1 0.00000000 0.00000000 1.52291842 1 Pb Pb2 1 1.82899746 1.82899746 3.24805691 1 Y Y3 1 0.00000000 0.00000000 5.41317636 1 [/CIF]
Al2PbY
P4mm
99
tetragonal
4mm
6,239.73076
false
[CIF] data_HfIn2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99385233 _cell_length_b 3.99385233 _cell_length_c 5.96250835 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfIn2Sn _chemical_formula_sum 'Hf1 In2 Sn1' _cell_volume 95.10711468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 2.98125418 1 In In1 1 1.99692617 1.99692617 4.41206979 1 In In2 1 1.99692617 1.99692617 1.55043856 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfIn2Sn
P4/mmm
123
tetragonal
4/mmm
9,198.383977
false
[CIF] data_AlTlBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49796376 _cell_length_b 5.49796376 _cell_length_c 5.49796376 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTlBr2 _chemical_formula_sum 'Al1 Tl1 Br2' _cell_volume 117.51427392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 3.88764746 3.88764746 3.88764746 1 Br Br2 1 1.94382373 1.94382373 1.94382373 1 Tl Tl3 1 5.83147119 5.83147119 5.83147119 1 [/CIF]
AlBr2Tl
F-43m
216
cubic
-43m
5,527.479842
false
[CIF] data_LiBeFePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99505886 _cell_length_b 3.99505886 _cell_length_c 3.99505886 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeFePt _chemical_formula_sum 'Li1 Be1 Fe1 Pt1' _cell_volume 45.08733317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 2.82493321 2.82493321 2.82493321 1 Fe Fe1 1 1.41246660 1.41246660 1.41246661 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 4.23739981 4.23739981 4.23739981 1 [/CIF]
BeFeLiPt
F-43m
216
cubic
-43m
9,829.108493
false
[CIF] data_Tc2BRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67596418 _cell_length_b 5.14717874 _cell_length_c 5.14717874 _cell_angle_alpha 31.55124910 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2BRh _chemical_formula_sum 'Tc2 B1 Rh1' _cell_volume 50.95985071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.89988327 1 Rh Rh1 1 1.83798209 -0.00000000 4.17288546 1 Tc Tc2 1 0.00000000 0.00000000 0.68770733 1 Tc Tc3 1 1.83798209 -0.00000000 6.91331231 1 [/CIF]
BRhTc2
Amm2
38
orthorhombic
mm2
10,151.245618
false
[CIF] data_CaHfBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70694965 _cell_length_b 5.70694965 _cell_length_c 3.52160571 _cell_angle_alpha 99.60097770 _cell_angle_beta 99.60097770 _cell_angle_gamma 94.80979329 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHfBi2 _chemical_formula_sum 'Ca1 Hf1 Bi2' _cell_volume 110.76760287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49735820 2.10059957 1.70650171 1 Bi Bi1 1 1.49735820 -2.10059956 1.70650171 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 3.86253805 0.00000000 0.00000000 1 [/CIF]
Bi2CaHf
C2/m
12
monoclinic
2/m
9,542.329274
false
[CIF] data_LaB2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45575496 _cell_length_b 5.45575496 _cell_length_c 5.45575496 _cell_angle_alpha 40.05203289 _cell_angle_beta 40.05203289 _cell_angle_gamma 40.05203289 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaB2Os _chemical_formula_sum 'La1 B2 Os1' _cell_volume 60.59266499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.94751938 1 B B1 1 0.00000000 0.00000000 12.08579562 1 La La2 1 0.00000000 -0.00000000 -0.00000000 1 Os Os3 1 -0.00000000 -0.00000000 7.51665750 1 [/CIF]
B2LaOs
R-3m
166
trigonal
-3m
9,612.491581
false
[CIF] data_BaZr2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10644834 _cell_length_b 5.10644834 _cell_length_c 7.32564259 _cell_angle_alpha 105.27158778 _cell_angle_beta 105.27158778 _cell_angle_gamma 40.58853642 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZr2Se _chemical_formula_sum 'Ba1 Zr2 Se1' _cell_volume 119.28186314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.27966082 0.00000000 3.44098445 1 Se Se1 1 6.97798249 0.00000000 0.89714981 1 Zr Zr2 1 0.16958337 0.00000000 0.29198105 1 Zr Zr3 1 0.85528678 -0.00000000 5.91615380 1 [/CIF]
BaSeZr2
Cm
8
monoclinic
m
5,550.844255
false
[CIF] data_PbW4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48963871 _cell_length_b 5.48963871 _cell_length_c 5.48963871 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbW4Br _chemical_formula_sum 'Pb1 W4 Br1' _cell_volume 116.98125930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94088038 1.94088038 1.94088038 1 W W2 1 2.88463269 2.88463269 4.87888883 1 W W3 1 2.88463269 4.87888883 2.88463269 1 W W4 1 4.87888883 2.88463269 2.88463269 1 W W5 1 4.87888883 4.87888883 4.87888883 1 [/CIF]
BrPbW4
F-43m
216
cubic
-43m
14,513.78987
false
[CIF] data_Nb2TlV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86289111 _cell_length_b 2.86289111 _cell_length_c 9.09433493 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2TlV _chemical_formula_sum 'Nb2 Tl1 V1' _cell_volume 74.53849238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43144556 1.43144556 2.09612707 1 Nb Nb1 1 1.43144556 1.43144556 6.99820786 1 Tl Tl2 1 0.00000000 0.00000000 4.54716747 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Nb2TlV
P4/mmm
123
tetragonal
4/mmm
9,827.48817
false
[CIF] data_BIr2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20174276 _cell_length_b 4.20174276 _cell_length_c 4.20174276 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BIr2Ru _chemical_formula_sum 'B1 Ir2 Ru1' _cell_volume 52.45336859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.48554040 1.48554040 1.48554040 1 Ir Ir2 1 4.45662120 4.45662120 4.45662120 1 Ru Ru3 1 2.97108080 2.97108080 2.97108080 1 [/CIF]
BIr2Ru
Fm-3m
225
cubic
m-3m
15,712.059473
false
[CIF] data_CrSn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26360740 _cell_length_b 5.42222724 _cell_length_c 5.42222724 _cell_angle_alpha 36.93232176 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSn2W _chemical_formula_sum 'Cr1 Sn2 W1' _cell_volume 75.32065026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.22976933 1 Sn Sn1 1 2.13180370 -0.00000000 9.33971020 1 Sn Sn2 1 0.00000000 -0.00000000 6.09867828 1 W W3 1 2.13180370 0.00000000 1.93395382 1 [/CIF]
CrSn2W
Amm2
38
orthorhombic
mm2
10,433.530083
false
[CIF] data_PuHg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60133436 _cell_length_b 5.60133436 _cell_length_c 5.60133436 _cell_angle_alpha 131.37769871 _cell_angle_beta 131.37769871 _cell_angle_gamma 71.21367790 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuHg3 _chemical_formula_sum 'Pu1 Hg3' _cell_volume 96.86926592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30602300 -0.00000000 2.27703000 1 Hg Hg1 1 -0.00000000 2.30602300 2.27703000 1 Hg Hg2 1 -0.00000000 -0.00000000 0.00000000 1 Pu Pu3 1 0.00000000 -0.00000000 4.55406000 1 [/CIF]
Hg3Pu
I4/mmm
139
tetragonal
4/mmm
14,498.242688
false
[CIF] data_BiTeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82956940 _cell_length_b 4.82956940 _cell_length_c 3.41469796 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiTeIr2 _chemical_formula_sum 'Bi1 Te1 Ir2' _cell_volume 79.64694411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.41478470 2.41478470 0.00000000 1 Ir Ir1 1 2.41478470 0.00000000 1.70734898 1 Ir Ir2 1 0.00000000 2.41478470 1.70734898 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiIr2Te
P4/mmm
123
tetragonal
4/mmm
15,032.247529
false
[CIF] data_SrV2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24582631 _cell_length_b 3.24582631 _cell_length_c 7.50680202 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV2Zn _chemical_formula_sum 'Sr1 V2 Zn1' _cell_volume 79.08707505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62291315 1.62291315 5.65032139 1 V V1 1 0.00000000 0.00000000 0.66294498 1 V V2 1 1.62291315 1.62291315 1.69688137 1 Zn Zn3 1 0.00000000 0.00000000 3.25005530 1 [/CIF]
SrV2Zn
P4mm
99
tetragonal
4mm
5,351.612226
false
[CIF] data_TlCd2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44029013 _cell_length_b 4.72930500 _cell_length_c 6.83994353 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCd2Bi _chemical_formula_sum 'Tl1 Cd2 Bi1' _cell_volume 111.28712141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41997177 1 Cd Cd1 1 1.72014506 2.36465250 5.14720046 1 Cd Cd2 1 1.72014506 2.36465250 1.69274307 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiCd2Tl
Pmmm
47
orthorhombic
mmm
9,522.506048
false
[CIF] data_CdCuHgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65092421 _cell_length_b 4.65092421 _cell_length_c 4.65092421 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCuHgMo _chemical_formula_sum 'Cd1 Cu1 Hg1 Mo1' _cell_volume 71.13818662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.28870005 3.28870005 3.28870005 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 4.93305008 4.93305008 4.93305008 1 Mo Mo3 1 1.64435003 1.64435003 1.64435003 1 [/CIF]
CdCuHgMo
F-43m
216
cubic
-43m
11,029.467716
false
[CIF] data_ZrBeFeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38403980 _cell_length_b 4.38403980 _cell_length_c 4.38403980 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBeFeOs _chemical_formula_sum 'Zr1 Be1 Fe1 Os1' _cell_volume 59.58109301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 1.54999214 1.54999214 1.54999214 1 Os Os2 1 3.09998427 3.09998427 3.09998427 1 Zr Zr3 1 4.64997641 4.64997641 4.64997641 1 [/CIF]
BeFeOsZr
F-43m
216
cubic
-43m
9,651.774042
false
[CIF] data_CaCo2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36710483 _cell_length_b 3.36710483 _cell_length_c 6.32517010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCo2Te _chemical_formula_sum 'Ca1 Co2 Te1' _cell_volume 71.71095146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 1.68355242 1.68355242 1.87236578 1 Co Co2 1 1.68355242 1.68355242 4.45280432 1 Te Te3 1 0.00000000 0.00000000 3.16258505 1 [/CIF]
CaCo2Te
P4/mmm
123
tetragonal
4/mmm
6,612.066988
false
[CIF] data_YMgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93623209 _cell_length_b 2.93623209 _cell_length_c 9.94381421 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.44041661 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgW2 _chemical_formula_sum 'Y1 Mg1 W2' _cell_volume 79.79750243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19967701 1 W W1 1 1.65378765 0.00000000 9.74495493 1 W W2 1 0.00000000 0.00000000 7.73895976 1 Y Y3 1 1.65378765 0.00000000 5.17594393 1 [/CIF]
MgW2Y
Cmm2
35
orthorhombic
mm2
10,007.055595
false
[CIF] data_CaMn4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94062398 _cell_length_b 4.94062398 _cell_length_c 4.94062398 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn4Au _chemical_formula_sum 'Ca1 Mn4 Au1' _cell_volume 85.27670438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.24032308 5.24032308 5.24032308 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 4.34655517 4.34655517 2.64054227 1 Mn Mn3 1 4.34655517 2.64054227 4.34655517 1 Mn Mn4 1 2.64054227 4.34655517 4.34655517 1 Mn Mn5 1 2.64054227 2.64054227 2.64054227 1 [/CIF]
AuCaMn4
F-43m
216
cubic
-43m
8,894.912775
false
[CIF] data_CaNbTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68539895 _cell_length_b 4.68539895 _cell_length_c 3.19542006 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbTc2 _chemical_formula_sum 'Ca1 Nb1 Tc2' _cell_volume 70.14893937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 2.34269947 2.34269947 0.00000000 1 Tc Tc2 1 2.34269947 0.00000000 1.59771003 1 Tc Tc3 1 0.00000000 2.34269947 1.59771003 1 [/CIF]
CaNbTc2
P4/mmm
123
tetragonal
4/mmm
7,830.495817
false
[CIF] data_CrNi2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10862981 _cell_length_b 4.10862981 _cell_length_c 4.10862981 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrNi2As _chemical_formula_sum 'Cr1 Ni2 As1' _cell_volume 49.04288845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.90524000 2.90524000 2.90524000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 1.45262000 1.45262000 1.45262000 1 Ni Ni3 1 4.35786000 4.35786000 4.35786000 1 [/CIF]
AsCrNi2
Fm-3m
225
cubic
m-3m
8,271.885674
false
[CIF] data_VZnCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05024825 _cell_length_b 4.05024825 _cell_length_c 4.05024825 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnCo2 _chemical_formula_sum 'V1 Zn1 Co2' _cell_volume 46.98183009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 2.86395800 2.86395800 2.86395800 1 Co Co2 1 1.43197900 1.43197900 1.43197900 1 Co Co3 1 4.29593700 4.29593700 4.29593700 1 [/CIF]
Co2VZn
Fm-3m
225
cubic
m-3m
8,277.2029
false
[CIF] data_KSbIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51986137 _cell_length_b 5.51986137 _cell_length_c 5.51986137 _cell_angle_alpha 142.53016533 _cell_angle_beta 122.82264818 _cell_angle_gamma 70.38402819 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSbIr2 _chemical_formula_sum 'K1 Sb1 Ir2' _cell_volume 84.49813131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.64135480 1.90119098 1 Ir Ir1 1 1.77292528 0.00000000 2.60977902 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 4.51097000 1 [/CIF]
Ir2KSb
Immm
71
orthorhombic
mmm
10,715.966766
false
[CIF] data_Ba2MoCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93566096 _cell_length_b 5.33303495 _cell_length_c 6.46529845 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MoCl _chemical_formula_sum 'Ba2 Mo1 Cl1' _cell_volume 135.70026199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 3.23264922 1 Ba Ba1 1 1.96783048 2.66651748 0.00000000 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 1.96783048 2.66651748 3.23264922 1 [/CIF]
Ba2ClMo
Pmmm
47
orthorhombic
mmm
4,968.966952
false
[CIF] data_CaNiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71792168 _cell_length_b 5.71792168 _cell_length_c 5.71792168 _cell_angle_alpha 147.35494936 _cell_angle_beta 147.35494936 _cell_angle_gamma 46.83850769 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNiOs _chemical_formula_sum 'Ca1 Ni1 Os1' _cell_volume 54.19843095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 -0.00000000 0.00759697 1 Ni Ni1 1 -0.00000000 0.00000000 3.06733933 1 Os Os2 1 0.00000000 -0.00000000 7.41883504 1 [/CIF]
CaNiOs
I4mm
107
tetragonal
4mm
8,854.465094
false
[CIF] data_KAlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17480627 _cell_length_b 5.17480627 _cell_length_c 3.91548294 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlCl _chemical_formula_sum 'K1 Al1 Cl1' _cell_volume 90.80382847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cl Cl1 1 2.58740314 1.49383790 0.00000000 1 K K2 1 0.00000000 2.98767579 1.95774147 1 [/CIF]
AlClK
P-6m2
187
hexagonal
-6m2
1,856.74159
false
[CIF] data_LaCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41053367 _cell_length_b 7.41053367 _cell_length_c 7.41053367 _cell_angle_alpha 147.73883822 _cell_angle_beta 147.73883822 _cell_angle_gamma 46.27104317 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCo2 _chemical_formula_sum 'La2 Co4' _cell_volume 115.54396355 _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 Co Co0 1 2.05884943 0.00000000 2.26202608 1 Co Co1 1 2.05884943 -0.00000000 4.55253827 1 Co Co2 1 0.00000000 -0.00000000 5.66930826 1 Co Co3 1 0.00000000 -0.00000000 7.95982044 1 La La4 1 0.00000000 0.00000000 0.00000000 1 La La5 1 0.00000000 2.05884943 3.40728218 1 [/CIF]
Co4La2
I4_1/amd
141
tetragonal
4/mmm
7,380.389103
false
[CIF] data_Fe3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64813957 _cell_length_b 4.64813957 _cell_length_c 4.30984901 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3C _chemical_formula_sum 'Fe6 C2' _cell_volume 80.64009078 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 2.32406979 1.34180232 3.23238676 1 C C1 1 -0.00000000 2.68360463 1.07746225 1 Fe Fe2 1 -0.74359924 1.28795166 2.15492450 1 Fe Fe3 1 1.58047055 2.73745529 2.15492450 1 Fe Fe4 1 1.48719847 0.00000000 2.15492450 1 Fe Fe5 1 -1.58047055 2.73745529 0.00000000 1 Fe Fe6 1 0.74359924 1.28795166 0.00000000 1 Fe Fe7 1 3.16094110 0.00000000 0.00000000 1 [/CIF]
C2Fe6
P6_322
182
hexagonal
622
7,394.192753
false
[CIF] data_GaHgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39879325 _cell_length_b 5.39879325 _cell_length_c 2.81729792 _cell_angle_alpha 100.01153248 _cell_angle_beta 100.01153248 _cell_angle_gamma 117.66447949 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaHgW2 _chemical_formula_sum 'Ga1 Hg1 W2' _cell_volume 68.50253216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 2.79412182 -0.00000000 0.00000000 1 W W2 1 0.92388804 -2.30975388 1.32680041 1 W W3 1 0.92388804 2.30975387 1.32680041 1 [/CIF]
GaHgW2
C2/m
12
monoclinic
2/m
15,465.301316
false
[CIF] data_KLiBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90578226 _cell_length_b 4.60685104 _cell_length_c 5.26040690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiBe2 _chemical_formula_sum 'K1 Li1 Be2' _cell_volume 70.41846867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30342552 2.63020345 1 Be Be1 1 1.45289113 0.00000000 2.63020345 1 K K2 1 1.45289113 2.30342552 0.00000000 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2KLi
Pmmm
47
orthorhombic
mmm
1,510.686313
false
[CIF] data_K2TlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75196618 _cell_length_b 5.67051707 _cell_length_c 6.87021511 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.17714489 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TlSn _chemical_formula_sum 'K2 Tl1 Sn1' _cell_volume 146.06235675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66400122 2.83525853 5.19869872 1 K K1 1 1.82697096 2.83525853 1.66655713 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 -0.13049700 0.00000000 3.43262792 1 [/CIF]
K2SnTl
P2/m
10
monoclinic
2/m
4,562.144353
false
[CIF] data_Ta2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00438808 _cell_length_b 6.00438808 _cell_length_c 5.00223558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.94703758 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2C _chemical_formula_sum 'Ta4 C2' _cell_volume 87.57826175 _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 1.50606529 5.07726854 1.25055889 1 C C1 1 1.50606529 -5.07726854 3.75167668 1 Ta Ta2 1 1.50606529 0.79430055 1.25055889 1 Ta Ta3 1 1.50606529 -0.79430055 3.75167668 1 Ta Ta4 1 1.50606529 -2.27206601 1.25055889 1 Ta Ta5 1 1.50606529 2.27206601 3.75167668 1 [/CIF]
C2Ta4
Cmcm
63
orthorhombic
mmm
14,179.004507
false
[CIF] data_Sn2BMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07666463 _cell_length_b 3.07666463 _cell_length_c 8.52756027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2BMo _chemical_formula_sum 'Sn2 B1 Mo1' _cell_volume 80.72073639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.19978886 1 Mo Mo1 1 1.53833232 1.53833232 5.61928863 1 Sn Sn2 1 0.00000000 0.00000000 7.82994615 1 Sn Sn3 1 1.53833232 1.53833232 2.66987705 1 [/CIF]
BMoSn2
P4mm
99
tetragonal
4mm
7,080.492912
false
[CIF] data_CrAs2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04778216 _cell_length_b 3.04778216 _cell_length_c 6.12959506 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAs2Ir _chemical_formula_sum 'Cr1 As2 Ir1' _cell_volume 56.93766198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52389108 1.52389108 4.73009830 1 As As1 1 1.52389108 1.52389108 1.39949676 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.00000000 0.00000000 3.06479753 1 [/CIF]
As2CrIr
P4/mmm
123
tetragonal
4/mmm
11,492.320861
false
[CIF] data_CaTlHgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01257679 _cell_length_b 5.01257679 _cell_length_c 5.01257679 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTlHgRh _chemical_formula_sum 'Ca1 Tl1 Hg1 Rh1' _cell_volume 89.05701182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 3.54442704 3.54442704 3.54442704 1 Rh Rh2 1 1.77221352 1.77221352 1.77221352 1 Tl Tl3 1 5.31664056 5.31664056 5.31664056 1 [/CIF]
CaHgRhTl
F-43m
216
cubic
-43m
10,217.09189
false
[CIF] data_Ca2GeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88992999 _cell_length_b 4.75499616 _cell_length_c 6.04866042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2GeBr _chemical_formula_sum 'Ca2 Ge1 Br1' _cell_volume 111.87966542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94496500 2.37749808 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 1.94496500 2.37749808 3.02433021 1 Ge Ge3 1 0.00000000 0.00000000 3.02433021 1 [/CIF]
BrCa2Ge
Pmmm
47
orthorhombic
mmm
3,453.777229
false
[CIF] data_Na2LiCa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.73214477 _cell_length_b 11.73214477 _cell_length_c 11.73214477 _cell_angle_alpha 18.24848694 _cell_angle_beta 18.24848694 _cell_angle_gamma 18.24848694 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiCa _chemical_formula_sum 'Na2 Li1 Ca1' _cell_volume 138.29024274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 17.30068186 1 Li Li1 1 -0.00000000 -0.00000000 -0.00000000 1 Na Na2 1 -0.00000000 -0.00000000 8.96092762 1 Na Na3 1 0.00000000 0.00000000 25.64043611 1 [/CIF]
CaLiNa2
R-3m
166
trigonal
-3m
1,116.692713
false
[CIF] data_MnAgB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28131460 _cell_length_b 5.28131460 _cell_length_c 5.28131460 _cell_angle_alpha 149.26577349 _cell_angle_beta 149.26577349 _cell_angle_gamma 44.02024734 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAgB _chemical_formula_sum 'Mn1 Ag1 B1' _cell_volume 38.36379436 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.09337229 1 B B1 1 -0.00000000 0.00000000 2.49421166 1 Mn Mn2 1 0.00000000 0.00000000 7.20521591 1 [/CIF]
AgBMn
I4mm
107
tetragonal
4mm
7,514.85151
false
[CIF] data_BeNiOsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35867975 _cell_length_b 4.35867975 _cell_length_c 4.35867975 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNiOsPb _chemical_formula_sum 'Be1 Ni1 Os1 Pb1' _cell_volume 58.55309896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 4.62307802 4.62307802 4.62307802 1 Os Os2 1 1.54102601 1.54102601 1.54102601 1 Pb Pb3 1 3.08205201 3.08205201 3.08205201 1 [/CIF]
BeNiOsPb
F-43m
216
cubic
-43m
13,191.032053
false
[CIF] data_NiPtAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46309195 _cell_length_b 4.46309195 _cell_length_c 4.46309195 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiPtAu2 _chemical_formula_sum 'Ni1 Pt1 Au2' _cell_volume 62.86262414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57794129 1.57794129 1.57794129 1 Au Au1 1 4.73382388 4.73382388 4.73382388 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 3.15588259 3.15588259 3.15588259 1 [/CIF]
Au2NiPt
Fm-3m
225
cubic
m-3m
17,109.509299
false
[CIF] data_BaLaTaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19007546 _cell_length_b 5.19007546 _cell_length_c 5.19007546 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaTaMo _chemical_formula_sum 'Ba1 La1 Ta1 Mo1' _cell_volume 98.85667929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.66993755 3.66993755 3.66993755 1 La La1 1 1.83496878 1.83496878 1.83496878 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 5.50490633 5.50490633 5.50490633 1 [/CIF]
BaLaMoTa
F-43m
216
cubic
-43m
9,291.341436
false
[CIF] data_Nb2AlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95182281 _cell_length_b 2.95182281 _cell_length_c 8.50222277 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2AlSn _chemical_formula_sum 'Nb2 Al1 Sn1' _cell_volume 74.08205973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 1.47591141 1.47591141 1.99434522 1 Nb Nb2 1 1.47591141 1.47591141 6.50787755 1 Sn Sn3 1 0.00000000 0.00000000 4.25111138 1 [/CIF]
AlNb2Sn
P4/mmm
123
tetragonal
4/mmm
7,430.622752
false
[CIF] data_VCdSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46495279 _cell_length_b 4.46495279 _cell_length_c 5.20305946 _cell_angle_alpha 100.75742036 _cell_angle_beta 100.75742036 _cell_angle_gamma 41.48297293 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCdSi2 _chemical_formula_sum 'V1 Cd1 Si2' _cell_volume 67.32620389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.65633823 -0.00000000 2.54918727 1 Si Si1 1 5.92037480 0.00000000 0.82360218 1 Si Si2 1 1.39230167 0.00000000 4.27477237 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdSi2V
C2/m
12
monoclinic
2/m
5,414.345778
false
[CIF] data_Tl2FeSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31614280 _cell_length_b 3.31614280 _cell_length_c 8.79294719 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.06581856 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2FeSn _chemical_formula_sum 'Tl2 Fe1 Sn1' _cell_volume 96.45095405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.23648451 1 Sn Sn1 1 2.26021056 0.00000000 2.78632361 1 Tl Tl2 1 0.00000000 0.00000000 0.07576619 1 Tl Tl3 1 2.26021056 0.00000000 6.09084638 1 [/CIF]
FeSnTl2
Cmm2
35
orthorhombic
mm2
10,042.703203
false
[CIF] data_BaAl2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92890864 _cell_length_b 3.92890864 _cell_length_c 6.86181008 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2Se _chemical_formula_sum 'Ba1 Al2 Se1' _cell_volume 105.92111730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96445432 1.96445432 0.23767499 1 Al Al1 1 0.00000000 0.00000000 1.12044150 1 Ba Ba2 1 1.96445432 1.96445432 3.49817322 1 Se Se3 1 0.00000000 0.00000000 5.43642535 1 [/CIF]
Al2BaSe
P4mm
99
tetragonal
4mm
4,236.745442
false
[CIF] data_BaNa2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86697984 _cell_length_b 3.86697984 _cell_length_c 8.88804281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNa2Mo _chemical_formula_sum 'Ba1 Na2 Mo1' _cell_volume 132.90764186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.93348992 1.93348992 4.90913837 1 Mo Mo1 1 0.00000000 0.00000000 6.91271982 1 Na Na2 1 1.93348992 1.93348992 8.62545190 1 Na Na3 1 0.00000000 0.00000000 1.77279684 1 [/CIF]
BaMoNa2
P4mm
99
tetragonal
4mm
3,489.579387
false
[CIF] data_SrHfNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70062716 _cell_length_b 4.70062716 _cell_length_c 4.70062716 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfNiRh _chemical_formula_sum 'Sr1 Hf1 Ni1 Rh1' _cell_volume 73.44333992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66192267 1.66192267 1.66192267 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 4.98576801 4.98576801 4.98576801 1 Sr Sr3 1 3.32384534 3.32384534 3.32384534 1 [/CIF]
HfNiRhSr
F-43m
216
cubic
-43m
9,670.411754
false
[CIF] data_Mg2AsOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32222441 _cell_length_b 5.32222441 _cell_length_c 4.67510904 _cell_angle_alpha 107.69503533 _cell_angle_beta 107.69503533 _cell_angle_gamma 34.58123240 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AsOs _chemical_formula_sum 'Mg2 As1 Os1' _cell_volume 71.25229564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.08286350 0.00000000 3.22997727 1 Mg Mg1 1 8.55322544 -0.00000000 4.32055729 1 Mg Mg2 1 7.45142039 -0.00000000 1.30389927 1 Os Os3 1 4.60040035 -0.00000000 2.22531571 1 [/CIF]
AsMg2Os
Cm
8
monoclinic
m
7,312.233097
false