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_NbP2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87550967 _cell_length_b 2.87550967 _cell_length_c 8.13375083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.78117883 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbP2Pd _chemical_formula_sum 'Nb1 P2 Pd1' _cell_volume 67.22187725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.05275171 1 P P1 1 2.00144311 0.00000000 0.30927709 1 P P2 1 0.00000000 0.00000000 5.67098594 1 Pd Pd3 1 2.00144311 0.00000000 4.16761151 1 [/CIF]
NbP2Pd
Cmm2
35
orthorhombic
mm2
6,454.082248
false
[CIF] data_ZrHgIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99536502 _cell_length_b 4.14914537 _cell_length_c 5.66495929 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrHgIr2 _chemical_formula_sum 'Zr1 Hg1 Ir2' _cell_volume 70.40527483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49768251 2.07457268 4.35027774 1 Ir Ir1 1 0.00000000 0.00000000 5.65777901 1 Ir Ir2 1 1.49768251 2.07457268 1.47378510 1 Zr Zr3 1 0.00000000 0.00000000 2.68055637 1 [/CIF]
HgIr2Zr
Pmm2
25
orthorhombic
mm2
15,949.603569
false
[CIF] data_YHfZrIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23255587 _cell_length_b 5.23255587 _cell_length_c 5.23255587 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfZrIn _chemical_formula_sum 'Y1 Hf1 Zr1 In1' _cell_volume 101.30400730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.69997574 3.69997574 3.69997574 1 In In1 1 5.54996361 5.54996361 5.54996361 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 1.84998787 1.84998787 1.84998787 1 [/CIF]
HfInYZr
F-43m
216
cubic
-43m
7,760.423961
false
[CIF] data_TaBe2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85568892 _cell_length_b 2.85568892 _cell_length_c 6.44017455 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe2Ag _chemical_formula_sum 'Ta1 Be2 Ag1' _cell_volume 52.51936093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 1.42784446 1.42784446 1.50901623 1 Be Be2 1 1.42784446 1.42784446 4.93115832 1 Ta Ta3 1 0.00000000 0.00000000 3.22008728 1 [/CIF]
AgBe2Ta
P4/mmm
123
tetragonal
4/mmm
9,701.654155
false
[CIF] data_Fe2HgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11744213 _cell_length_b 3.11744213 _cell_length_c 7.20243568 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2HgSe _chemical_formula_sum 'Fe2 Hg1 Se1' _cell_volume 69.99647815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55872107 1.55872107 0.12300168 1 Fe Fe1 1 0.00000000 0.00000000 1.40607937 1 Hg Hg2 1 1.55872107 1.55872107 3.13035486 1 Se Se3 1 0.00000000 0.00000000 6.14421760 1 [/CIF]
Fe2HgSe
P4mm
99
tetragonal
4mm
9,281.457033
false
[CIF] data_Y3TlO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80388087 _cell_length_b 4.80388087 _cell_length_c 4.80388087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3TlO _chemical_formula_sum 'Y3 Tl1 O1' _cell_volume 110.86046267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 2.40194044 0.00000000 1 Y Y1 1 0.00000000 0.00000000 2.40194044 1 Y Y2 1 2.40194044 0.00000000 0.00000000 1 Tl Tl3 1 2.40194044 2.40194044 2.40194044 1 O O4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
OTlY3
Pm-3m
221
cubic
m-3m
7,296.099754
false
[CIF] data_HfPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83028314 _cell_length_b 4.83028314 _cell_length_c 4.83028314 _cell_angle_alpha 130.67399813 _cell_angle_beta 130.67399813 _cell_angle_gamma 72.33154204 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPtRh2 _chemical_formula_sum 'Hf1 Pt1 Rh2' _cell_volume 63.36880178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 0.00000000 3.89955038 1 Rh Rh2 1 0.00000000 2.01558206 1.94977519 1 Rh Rh3 1 2.01558206 0.00000000 1.94977519 1 [/CIF]
HfPtRh2
I4/mmm
139
tetragonal
4/mmm
15,182.414691
false
[CIF] data_SrLiZrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92439520 _cell_length_b 4.92439520 _cell_length_c 4.92439520 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiZrFe _chemical_formula_sum 'Sr1 Li1 Zr1 Fe1' _cell_volume 84.43912036 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.48207324 3.48207324 3.48207324 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 5.22310986 5.22310986 5.22310986 1 Zr Zr3 1 1.74103662 1.74103662 1.74103662 1 [/CIF]
FeLiSrZr
F-43m
216
cubic
-43m
4,751.779187
false
[CIF] data_YTaMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49803332 _cell_length_b 4.49803332 _cell_length_c 4.49803332 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaMn _chemical_formula_sum 'Y1 Ta1 Mn1' _cell_volume 64.35066004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 3.18058986 3.18058986 3.18058986 1 Y Y2 1 1.59029493 1.59029493 1.59029493 1 [/CIF]
MnTaY
F-43m
216
cubic
-43m
8,381.101772
false
[CIF] data_YNiSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40463832 _cell_length_b 3.40463832 _cell_length_c 7.46795070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.31428560 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiSn2 _chemical_formula_sum 'Y1 Ni1 Sn2' _cell_volume 85.65539362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 2.22658802 0.00000000 1.50072704 1 Sn Sn2 1 2.22658802 0.00000000 5.96722366 1 Y Y3 1 0.00000000 0.00000000 3.73397535 1 [/CIF]
NiSn2Y
Cmmm
65
orthorhombic
mmm
7,464.089288
false
[CIF] data_CdReAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67890671 _cell_length_b 4.67890671 _cell_length_c 4.67890671 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdReAu2 _chemical_formula_sum 'Cd1 Re1 Au2' _cell_volume 72.42994565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 4.96272999 4.96272999 4.96272999 1 Au Au1 1 1.65424333 1.65424333 1.65424333 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 3.30848666 3.30848666 3.30848666 1 [/CIF]
Au2CdRe
Fm-3m
225
cubic
m-3m
15,877.524275
false
[CIF] data_NiHg2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93689368 _cell_length_b 4.87866992 _cell_length_c 4.90874065 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiHg2W _chemical_formula_sum 'Ni1 Hg2 W1' _cell_volume 70.33309800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46844684 2.43933496 0.00000000 1 Hg Hg1 1 0.00000000 2.43933496 2.45437033 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.46844684 0.00000000 2.45437033 1 [/CIF]
Hg2NiW
Pmmm
47
orthorhombic
mmm
15,197.841113
false
[CIF] data_ZrNiPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45427893 _cell_length_b 4.45427893 _cell_length_c 4.45427893 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiPdRu _chemical_formula_sum 'Zr1 Ni1 Pd1 Ru1' _cell_volume 62.49096506 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 3.14965084 3.14965084 3.14965084 1 Ru Ru2 1 1.57482542 1.57482542 1.57482542 1 Zr Zr3 1 4.72447626 4.72447626 4.72447626 1 [/CIF]
NiPdRuZr
F-43m
216
cubic
-43m
9,497.196111
false
[CIF] data_Zn2SiSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69975439 _cell_length_b 6.69975439 _cell_length_c 6.69975439 _cell_angle_alpha 140.19024995 _cell_angle_beta 140.19024995 _cell_angle_gamma 57.56454491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2SiSn2 _chemical_formula_sum 'Zn2 Si1 Sn2' _cell_volume 122.20744255 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 -0.00000000 0.00000000 7.30747423 1 Sn Sn2 1 0.00000000 -0.00000000 4.43660155 1 Zn Zn3 1 0.00000000 2.28099539 2.93601895 1 Zn Zn4 1 2.28099539 -0.00000000 2.93601895 1 [/CIF]
SiSn2Zn2
I4/mmm
139
tetragonal
4/mmm
5,384.404826
false
[CIF] data_Fe2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00891053 _cell_length_b 3.00891053 _cell_length_c 5.95091529 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2OsW _chemical_formula_sum 'Fe2 Os1 W1' _cell_volume 53.87686495 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50445527 1.50445527 1.51883467 1 Fe Fe1 1 1.50445527 1.50445527 4.43208062 1 Os Os2 1 0.00000000 0.00000000 2.97545765 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2OsW
P4/mmm
123
tetragonal
4/mmm
14,971.61087
false
[CIF] data_LaCo2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41424884 _cell_length_b 3.41424884 _cell_length_c 6.65938620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCo2Pb _chemical_formula_sum 'La1 Co2 Pb1' _cell_volume 77.62909852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70712442 1.70712442 4.74049712 1 Co Co1 1 1.70712442 1.70712442 1.91888908 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 3.32969310 1 [/CIF]
Co2LaPb
P4/mmm
123
tetragonal
4/mmm
9,924.672759
false
[CIF] data_Sc2GeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05828689 _cell_length_b 5.05828689 _cell_length_c 3.17978125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GeBr _chemical_formula_sum 'Sc2 Ge1 Br1' _cell_volume 81.35872976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.52914345 2.52914345 0.00000000 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.00000000 2.52914345 1.58989063 1 Sc Sc3 1 2.52914345 0.00000000 1.58989063 1 [/CIF]
BrGeSc2
P4/mmm
123
tetragonal
4/mmm
4,948.546875
false
[CIF] data_TaSi2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22151594 _cell_length_b 3.53987440 _cell_length_c 6.91844735 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.60472166 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSi2Bi _chemical_formula_sum 'Ta1 Si2 Bi1' _cell_volume 78.20240391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.45778700 0.00000000 3.42879855 1 Si Si1 1 0.69533905 1.76993720 5.61845283 1 Si Si2 1 1.61060288 1.76993720 1.23914428 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiSi2Ta
P2/m
10
monoclinic
2/m
9,472.410629
false
[CIF] data_Cd2InGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82329884 _cell_length_b 5.82329884 _cell_length_c 5.82329884 _cell_angle_alpha 141.89471516 _cell_angle_beta 127.70966989 _cell_angle_gamma 66.51314445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2InGa _chemical_formula_sum 'Cd2 In1 Ga1' _cell_volume 95.01217301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 -0.00000000 0.04939417 1 Cd Cd1 1 1.90093871 -0.00000000 2.53797785 1 Ga Ga2 1 -0.00000000 0.00000000 4.81515445 1 In In3 1 -0.00000000 2.56601875 2.33662937 1 [/CIF]
Cd2GaIn
Imm2
44
orthorhombic
mm2
7,154.485919
false
[CIF] data_NaHfTiTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99478761 _cell_length_b 4.99478761 _cell_length_c 4.99478761 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfTiTl _chemical_formula_sum 'Na1 Hf1 Ti1 Tl1' _cell_volume 88.11220702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.29777228 5.29777229 5.29777229 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 3.53184819 3.53184819 3.53184819 1 Tl Tl3 1 1.76592409 1.76592409 1.76592409 1 [/CIF]
HfNaTiTl
F-43m
216
cubic
-43m
8,550.875426
false
[CIF] data_SiOs2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91270011 _cell_length_b 2.91270011 _cell_length_c 6.61864173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiOs2Pd _chemical_formula_sum 'Si1 Os2 Pd1' _cell_volume 56.15137786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45635006 1.45635006 1.39252807 1 Os Os1 1 1.45635006 1.45635006 5.22611366 1 Pd Pd2 1 0.00000000 0.00000000 3.30932087 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os2PdSi
P4/mmm
123
tetragonal
4/mmm
15,228.84859
false
[CIF] data_ZnMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57403915 _cell_length_b 5.57403915 _cell_length_c 4.60393400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnMo3 _chemical_formula_sum 'Zn2 Mo6' _cell_volume 123.87958759 _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 Mo Mo0 1 0.00000000 1.54659322 3.45295050 1 Mo Mo1 1 2.78701958 3.28066629 1.15098350 1 Mo Mo2 1 1.44763056 4.05396290 3.45295050 1 Mo Mo3 1 1.33938902 0.77329661 1.15098350 1 Mo Mo4 1 -1.44763056 4.05396290 3.45295050 1 Mo Mo5 1 4.23465014 0.77329661 1.15098350 1 Zn Zn6 1 2.78701958 1.60908650 3.45295050 1 Zn Zn7 1 0.00000000 3.21817301 1.15098350 1 [/CIF]
Mo6Zn2
P6_3/mmc
194
hexagonal
6/mmm
9,470.519599
false
[CIF] data_Nb7W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91990514 _cell_length_b 5.91990514 _cell_length_c 5.91990514 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb7W _chemical_formula_sum 'Nb7 W1' _cell_volume 146.69970675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.18600507 2.09300253 2.09300253 1 Nb Nb1 1 2.09300253 4.18600507 2.09300253 1 Nb Nb2 1 2.09300254 2.09300254 4.18600507 1 Nb Nb3 1 0.00000000 2.09300254 2.09300253 1 Nb Nb4 1 2.09300254 0.00000000 2.09300253 1 Nb Nb5 1 2.09300253 2.09300254 0.00000000 1 Nb Nb6 1 0.00000000 0.00000000 0.00000000 1 W W7 1 4.18600507 4.18600507 4.18600507 1 [/CIF]
Nb7W
Fm-3m
225
cubic
m-3m
9,442.39254
false
[CIF] data_Fe2CoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28420954 _cell_length_b 3.28420954 _cell_length_c 5.23914270 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2CoSb _chemical_formula_sum 'Fe2 Co1 Sb1' _cell_volume 56.50956240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 1.64210477 1.64210477 1.19497096 1 Fe Fe2 1 1.64210477 1.64210477 4.04417174 1 Sb Sb3 1 0.00000000 0.00000000 2.61957135 1 [/CIF]
CoFe2Sb
P4/mmm
123
tetragonal
4/mmm
8,591.709033
false
[CIF] data_ReNiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82904328 _cell_length_b 3.99969255 _cell_length_c 5.59254387 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.62600678 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNiCl2 _chemical_formula_sum 'Re1 Ni1 Cl2' _cell_volume 61.23067701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.73876234 1.99984628 4.07643806 1 Cl Cl1 1 0.67811563 1.99984628 1.33487750 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.70843899 0.00000000 2.70565778 1 [/CIF]
Cl2NiRe
P2/m
10
monoclinic
2/m
8,564.479282
false
[CIF] data_CaMnHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38681331 _cell_length_b 3.38681331 _cell_length_c 7.54406842 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnHg2 _chemical_formula_sum 'Ca1 Mn1 Hg2' _cell_volume 86.53426998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69340665 1.69340665 2.02544288 1 Hg Hg2 1 1.69340665 1.69340665 5.51862554 1 Mn Mn3 1 0.00000000 0.00000000 3.77203421 1 [/CIF]
CaHg2Mn
P4/mmm
123
tetragonal
4/mmm
9,521.694903
false
[CIF] data_CuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24214393 _cell_length_b 5.24214393 _cell_length_c 5.24214393 _cell_angle_alpha 42.45006536 _cell_angle_beta 42.45006536 _cell_angle_gamma 42.45006536 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSi _chemical_formula_sum 'Cu2 Si2' _cell_volume 59.41583639 _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 Cu Cu0 1 -0.00000000 0.00000000 1.78878203 1 Cu Cu1 1 -0.00000000 -0.00000000 12.49757031 1 Si Si2 1 0.00000000 0.00000000 4.22584945 1 Si Si3 1 -0.00000000 0.00000000 10.06050290 1 [/CIF]
Cu2Si2
R-3m
166
trigonal
-3m
5,121.788892
false
[CIF] data_AsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12832664 _cell_length_b 6.12832664 _cell_length_c 5.25169714 _cell_angle_alpha 91.34726416 _cell_angle_beta 91.34726416 _cell_angle_gamma 32.27183637 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPb _chemical_formula_sum 'As2 Pb2' _cell_volume 105.27935290 _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 10.32450012 0.00000000 3.93077892 1 As As1 1 1.32076183 0.00000000 1.31934487 1 Pb Pb2 1 4.33934281 0.00000000 1.30012107 1 Pb Pb3 1 7.30591914 -0.00000000 3.95000272 1 [/CIF]
As2Pb2
C2/m
12
monoclinic
2/m
8,899.635597
false
[CIF] data_Mo2OsBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85273445 _cell_length_b 2.85273445 _cell_length_c 9.26859244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.86438407 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2OsBr _chemical_formula_sum 'Mo2 Os1 Br1' _cell_volume 68.97994714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 2.13880677 1 Mo Mo1 1 1.55654091 0.00000000 9.12784710 1 Mo Mo2 1 0.00000000 0.00000000 6.97973495 1 Os Os3 1 1.55654091 0.00000000 4.92509238 1 [/CIF]
BrMo2Os
Cmm2
35
orthorhombic
mm2
11,122.92412
false
[CIF] data_Li2TlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23070262 _cell_length_b 3.23070262 _cell_length_c 8.37566407 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.64981654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TlSn _chemical_formula_sum 'Li2 Tl1 Sn1' _cell_volume 87.38424711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25132602 0.00000000 6.44653623 1 Li Li1 1 2.25132602 0.00000000 1.92912784 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.00000000 0.00000000 4.18783203 1 [/CIF]
Li2SnTl
Cmmm
65
orthorhombic
mmm
6,403.449919
false
[CIF] data_Ba2LiMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09483707 _cell_length_b 7.09483707 _cell_length_c 7.09483707 _cell_angle_alpha 149.82238073 _cell_angle_beta 133.95825223 _cell_angle_gamma 56.04060211 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LiMn _chemical_formula_sum 'Ba2 Li1 Mn1' _cell_volume 128.37831531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.70257758 1 Ba Ba1 1 0.00000000 2.77455281 3.15961074 1 Li Li2 1 0.00000000 -0.00000000 5.32400768 1 Mn Mn3 1 1.84689917 0.00000000 3.34018148 1 [/CIF]
Ba2LiMn
Imm2
44
orthorhombic
mm2
4,352.964651
false
[CIF] data_Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16618072 _cell_length_b 4.16618072 _cell_length_c 4.16618072 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb _chemical_formula_sum Nb2 _cell_volume 51.13276962 _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 Nb Nb0 1 1.47296732 1.47296732 1.47296732 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Nb2
Fd-3m
227
cubic
m-3m
6,034.278005
false
[CIF] data_BiSe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98952349 _cell_length_b 3.98952349 _cell_length_c 6.53799903 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiSe2Cl _chemical_formula_sum 'Bi1 Se2 Cl1' _cell_volume 104.06073878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.26899952 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.99476174 1.99476174 2.00771699 1 Se Se3 1 1.99476174 1.99476174 4.53028204 1 [/CIF]
BiClSe2
P4/mmm
123
tetragonal
4/mmm
6,420.515049
false
[CIF] data_InIrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91722752 _cell_length_b 4.64714471 _cell_length_c 4.67656499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InIrRh2 _chemical_formula_sum 'In1 Ir1 Rh2' _cell_volume 63.39915542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45861376 2.32357236 0.00000000 1 Ir Ir1 1 0.00000000 2.32357236 2.33828250 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.45861376 0.00000000 2.33828250 1 [/CIF]
InIrRh2
Pmmm
47
orthorhombic
mmm
13,432.3685
false
[CIF] data_KLiBeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59633276 _cell_length_b 4.59633276 _cell_length_c 4.59633276 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiBeRu _chemical_formula_sum 'K1 Li1 Be1 Ru1' _cell_volume 68.66246474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.25009806 3.25009806 3.25009806 1 K K1 1 1.62504903 1.62504903 1.62504903 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 4.87514709 4.87514709 4.87514709 1 [/CIF]
BeKLiRu
F-43m
216
cubic
-43m
3,775.655607
false
[CIF] data_VSb2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52819004 _cell_length_b 3.52819004 _cell_length_c 7.93432035 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSb2Pb _chemical_formula_sum 'V1 Sb2 Pb1' _cell_volume 98.76741118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76409502 1.76409502 5.59809701 1 Sb Sb1 1 0.00000000 0.00000000 0.38466815 1 Sb Sb2 1 1.76409502 1.76409502 2.44639740 1 V V3 1 0.00000000 0.00000000 3.47231804 1 [/CIF]
PbSb2V
P4mm
99
tetragonal
4mm
8,434.244748
false
[CIF] data_Ti3Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43242399 _cell_length_b 5.43242399 _cell_length_c 5.43242399 _cell_angle_alpha 116.91885185 _cell_angle_beta 116.91885185 _cell_angle_gamma 116.91885185 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Hg _chemical_formula_sum 'Ti3 Hg1' _cell_volume 71.61133924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 -2.31494584 -1.33653460 0.96438292 1 Ti Ti2 1 2.31494584 -1.33653460 0.96438292 1 Ti Ti3 1 0.00000000 2.67306921 0.96438292 1 [/CIF]
HgTi3
R-3m
166
trigonal
-3m
7,981.174601
false
[CIF] data_NaZnBiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77343164 _cell_length_b 4.77343164 _cell_length_c 4.77343164 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnBiIr _chemical_formula_sum 'Na1 Zn1 Bi1 Ir1' _cell_volume 76.90899276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.06298882 5.06298882 5.06298882 1 Ir Ir1 1 1.68766294 1.68766294 1.68766294 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 3.37532588 3.37532588 3.37532588 1 [/CIF]
BiIrNaZn
F-43m
216
cubic
-43m
10,570.22568
false
[CIF] data_FeCuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98235604 _cell_length_b 3.98235604 _cell_length_c 3.20310697 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCuSe _chemical_formula_sum 'Fe1 Cu1 Se1' _cell_volume 43.99286491 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.99117804 1.14960715 1.60155348 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.00000002 2.29921432 0.00000000 1 [/CIF]
CuFeSe
P-6m2
187
hexagonal
-6m2
7,486.886457
false
[CIF] data_CdCu2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34866945 _cell_length_b 8.34866945 _cell_length_c 8.34866945 _cell_angle_alpha 23.19856301 _cell_angle_beta 23.19856301 _cell_angle_gamma 23.19856301 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCu2Bi _chemical_formula_sum 'Cd1 Cu2 Bi1' _cell_volume 79.26581336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.18081410 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 -0.00000000 -0.00000000 18.18929250 1 Cu Cu3 1 0.00000000 0.00000000 6.17233569 1 [/CIF]
BiCdCu2
R-3m
166
trigonal
-3m
9,395.276151
false
[CIF] data_In3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21110928 _cell_length_b 3.21110928 _cell_length_c 8.84042583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.09385657 _symmetry_Int_Tables_number 1 _chemical_formula_structural In3Pd _chemical_formula_sum 'In3 Pd1' _cell_volume 91.13898861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.24881959 0.00000000 1.76640133 1 In In1 1 2.24881959 0.00000000 7.07402450 1 In In2 1 0.00000000 0.00000000 4.42021291 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In3Pd
Cmmm
65
orthorhombic
mmm
8,214.858454
false
[CIF] data_InCo2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13500672 _cell_length_b 3.13500672 _cell_length_c 7.51055556 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.06226049 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCo2Br _chemical_formula_sum 'In1 Co2 Br1' _cell_volume 73.80306043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.27526490 1 Co Co1 1 2.19614003 0.00000000 0.32101504 1 Co Co2 1 0.00000000 0.00000000 1.51394797 1 In In3 1 2.19614003 0.00000000 3.15560551 1 [/CIF]
BrCo2In
Cmm2
35
orthorhombic
mm2
7,033.112588
false
[CIF] data_Hf2ReHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35156365 _cell_length_b 5.35156365 _cell_length_c 5.35156365 _cell_angle_alpha 134.50477368 _cell_angle_beta 134.50477368 _cell_angle_gamma 66.30065087 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ReHg _chemical_formula_sum 'Hf2 Re1 Hg1' _cell_volume 76.74287355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06930273 2.24026817 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 2.06930273 0.00000000 2.24026817 1 Re Re3 1 0.00000000 0.00000000 4.48053634 1 [/CIF]
Hf2HgRe
I-4m2
119
tetragonal
-42m
16,093.621573
false
[CIF] data_Na2CdSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52031887 _cell_length_b 5.52031887 _cell_length_c 5.52031887 _cell_angle_alpha 127.23056391 _cell_angle_beta 127.23056391 _cell_angle_gamma 77.87484298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CdSb _chemical_formula_sum 'Na2 Cd1 Sb1' _cell_volume 103.36643796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Na Na1 1 -0.00000000 2.45320906 2.14694266 1 Na Na2 1 2.45320906 -0.00000000 2.14694266 1 Sb Sb3 1 0.00000000 0.00000000 4.29388532 1 [/CIF]
CdNa2Sb
I4/mmm
139
tetragonal
4/mmm
4,500.510544
false
[CIF] data_TlVTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49033881 _cell_length_b 4.49033881 _cell_length_c 4.49033881 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlVTc2 _chemical_formula_sum 'Tl1 V1 Tc2' _cell_volume 64.02098246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 1.58757451 1.58757451 1.58757451 1 Tc Tc1 1 4.76272353 4.76272353 4.76272353 1 Tl Tl2 1 3.17514902 3.17514902 3.17514902 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Tc2TlV
Fm-3m
225
cubic
m-3m
11,753.20956
false
[CIF] data_Ti2CrB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13605608 _cell_length_b 4.13605608 _cell_length_c 4.29530500 _cell_angle_alpha 105.11256372 _cell_angle_beta 105.11256372 _cell_angle_gamma 45.63181816 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CrB _chemical_formula_sum 'Ti2 Cr1 B1' _cell_volume 50.38274174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 3.20497444 -0.00000000 2.05995290 1 Ti Ti2 1 1.19165972 0.00000000 3.20731952 1 Ti Ti3 1 5.21828916 -0.00000000 0.91258629 1 [/CIF]
BCrTi2
C2/m
12
monoclinic
2/m
5,225.275186
false
[CIF] data_MgCr2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15675000 _cell_length_b 5.27743300 _cell_length_c 5.01360200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr2O6 _chemical_formula_sum 'Mg2 Cr4 O12' _cell_volume 189.36008071 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 3.57837500 1.72250136 2.63943584 1 Mg Mg1 1 0.00000000 3.55493164 0.13263484 1 Cr Cr2 1 1.86482719 4.04618149 2.65617626 1 Cr Cr3 1 1.71354781 1.23125151 0.14937526 1 Cr Cr4 1 5.44320219 1.23125151 0.14937526 1 Cr Cr5 1 5.29192281 4.04618149 2.65617626 1 O O6 1 4.91244330 0.31381728 3.42065530 1 O O7 1 5.82268170 4.96361572 0.91385430 1 O O8 1 2.19454582 2.82250838 3.86024793 1 O O9 1 1.38382918 2.45492462 1.35344693 1 O O10 1 5.77292082 2.45492462 1.35344693 1 O O11 1 4.96220418 2.82250838 3.86024793 1 O O12 1 1.33406830 4.96361572 0.91385430 1 O O13 1 2.24430670 0.31381728 3.42065530 1 O O14 1 3.57837500 1.20613092 0.67173744 1 O O15 1 0.00000000 4.07130208 3.17853844 1 O O16 1 3.57837500 3.84738059 1.94693708 1 O O17 1 0.00000000 1.43005241 4.45373808 1 [/CIF]
Cr4Mg2O12
Pmn2_1
31
orthorhombic
mm2
3,933.757145
false
[CIF] data_TeAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95486864 _cell_length_b 2.95486864 _cell_length_c 10.88172083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeAs2Au _chemical_formula_sum 'Te1 As2 Au1' _cell_volume 95.01101063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47743432 1.47743432 3.39794845 1 As As1 1 1.47743432 1.47743432 7.48377238 1 Au Au2 1 0.00000000 0.00000000 5.44086042 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2AuTe
P4/mmm
123
tetragonal
4/mmm
8,291.417487
false
[CIF] data_Ti2ReSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48299509 _cell_length_b 5.48299509 _cell_length_c 5.48299509 _cell_angle_alpha 145.80165285 _cell_angle_beta 136.06795959 _cell_angle_gamma 56.82075811 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ReSe _chemical_formula_sum 'Ti2 Re1 Se1' _cell_volume 63.78288115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 2.05095079 0.00667482 1 Se Se1 1 -0.00000000 -0.00000000 2.65839108 1 Ti Ti2 1 -0.00000000 2.05095079 4.75837845 1 Ti Ti3 1 0.00000000 -0.00000000 7.04446461 1 [/CIF]
ReSeTi2
Imm2
44
orthorhombic
mm2
9,395.784557
false
[CIF] data_Ca3ScMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40842378 _cell_length_b 5.40842378 _cell_length_c 5.40842378 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3ScMo _chemical_formula_sum 'Ca3 Sc1 Mo1' _cell_volume 158.20206243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 2.70421189 2.70421189 2.70421189 1 Ca Ca2 1 0.00000000 2.70421189 0.00000000 1 Ca Ca3 1 0.00000000 0.00000000 2.70421189 1 Ca Ca4 1 2.70421189 0.00000000 0.00000000 1 [/CIF]
Ca3MoSc
Pm-3m
221
cubic
m-3m
2,741.112375
false
[CIF] data_MgPt2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26648282 _cell_length_b 5.26648282 _cell_length_c 4.55185645 _cell_angle_alpha 98.22700905 _cell_angle_beta 98.22700905 _cell_angle_gamma 35.07905709 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPt2Br _chemical_formula_sum 'Mg1 Pt2 Br1' _cell_volume 71.73470324 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 4.68008598 0.00000000 2.25015334 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 7.12873574 0.00000000 1.03435098 1 Pt Pt3 1 2.23143623 0.00000000 3.46595569 1 [/CIF]
BrMgPt2
C2/m
12
monoclinic
2/m
11,444.005272
false
[CIF] data_MgScTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49216850 _cell_length_b 4.49216850 _cell_length_c 4.49216850 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScTc _chemical_formula_sum 'Mg1 Sc1 Tc1' _cell_volume 64.09927497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 3.17644281 3.17644281 3.17644281 1 Tc Tc2 1 4.76466421 4.76466421 4.76466422 1 [/CIF]
MgScTc
F-43m
216
cubic
-43m
4,356.493257
false
[CIF] data_Ge2AsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96186368 _cell_length_b 4.96186368 _cell_length_c 4.98415318 _cell_angle_alpha 103.01748209 _cell_angle_beta 103.01748209 _cell_angle_gamma 36.40764969 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2AsPd _chemical_formula_sum 'Ge2 As1 Pd1' _cell_volume 70.75473961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.38253188 0.00000000 3.55034206 1 Ge Ge2 1 6.86270386 -0.00000000 1.29167013 1 Pd Pd3 1 4.12261787 0.00000000 2.42100610 1 [/CIF]
AsGe2Pd
C2/m
12
monoclinic
2/m
7,665.464247
false
[CIF] data_Ca2HfBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33693241 _cell_length_b 4.68681966 _cell_length_c 6.31470087 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.99127467 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2HfBe _chemical_formula_sum 'Ca2 Hf1 Be1' _cell_volume 98.69976045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 1.51684055 2.34340983 1.49040957 1 Ca Ca2 1 1.60067303 2.34340983 4.82047804 1 Hf Hf3 1 -0.10970941 0.00000000 3.15544381 1 [/CIF]
BeCa2Hf
P2/m
10
monoclinic
2/m
4,503.120025
false
[CIF] data_MgScTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77683827 _cell_length_b 5.77683827 _cell_length_c 5.77683827 _cell_angle_alpha 145.80157241 _cell_angle_beta 132.18183752 _cell_angle_gamma 60.09378813 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScTi2 _chemical_formula_sum 'Mg1 Sc1 Ti2' _cell_volume 79.54364461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 5.00052298 1 Ti Ti2 1 1.69854764 -0.00000000 2.38245657 1 Ti Ti3 1 0.00000000 2.34127450 2.61806641 1 [/CIF]
MgScTi2
Immm
71
orthorhombic
mmm
3,444.404622
false
[CIF] data_AsBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55992342 _cell_length_b 7.55992342 _cell_length_c 8.77836920 _cell_angle_alpha 119.46200689 _cell_angle_beta 119.46200689 _cell_angle_gamma 27.60143545 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsBr2 _chemical_formula_sum 'As2 Br4' _cell_volume 200.43143238 _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 7.59084404 -0.00000000 4.10287573 1 As As1 1 2.64655476 0.00000000 3.46635323 1 Br Br2 1 -0.80320960 -0.00000000 2.41655688 1 Br Br3 1 0.23572726 0.00000000 6.07994259 1 Br Br4 1 10.00167154 -0.00000000 1.48928637 1 Br Br5 1 11.04060841 -0.00000000 5.15267207 1 [/CIF]
As2Br4
C2/m
12
monoclinic
2/m
3,889.386672
false
[CIF] data_ZnCrBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56692925 _cell_length_b 4.56692925 _cell_length_c 4.56692925 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrBi _chemical_formula_sum 'Zn1 Cr1 Bi1' _cell_volume 67.35314078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61465332 1.61465332 1.61465332 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 4.84395996 4.84395996 4.84395996 1 [/CIF]
BiCrZn
F-43m
216
cubic
-43m
8,046.064543
false
[CIF] data_SnGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03538602 _cell_length_b 6.03538602 _cell_length_c 7.43090151 _cell_angle_alpha 105.73314504 _cell_angle_beta 105.73314504 _cell_angle_gamma 30.68823272 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnGe2 _chemical_formula_sum 'Sn2 Ge4' _cell_volume 132.57105916 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 11.59461152 0.00000000 0.07166158 1 Ge Ge1 1 7.10944238 -0.00000000 2.36663853 1 Ge Ge2 1 2.48739301 -0.00000000 4.70017185 1 Ge Ge3 1 3.95677766 -0.00000000 1.97396378 1 Sn Sn4 1 -0.67898157 0.00000000 4.27583722 1 Sn Sn5 1 6.47229860 -0.00000000 6.81651470 1 [/CIF]
Ge4Sn2
Cm
8
monoclinic
m
6,613.294198
false
[CIF] data_CaYSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44218468 _cell_length_b 4.49320288 _cell_length_c 6.50747322 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.93846540 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYSe2 _chemical_formula_sum 'Ca1 Y1 Se2' _cell_volume 99.68289842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 2.35037729 2.24660144 1.61866665 1 Se Se2 1 0.19306357 2.24660144 4.82644524 1 Y Y3 1 1.27172043 0.00000000 3.22255594 1 [/CIF]
CaSe2Y
P2/m
10
monoclinic
2/m
4,779.305767
false
[CIF] data_LaMnIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29067286 _cell_length_b 4.29067286 _cell_length_c 5.00024110 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnIn2 _chemical_formula_sum 'La1 Mn1 In2' _cell_volume 92.05380658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 2.14533643 2.50012055 1 In In1 1 2.14533643 0.00000000 2.50012055 1 La La2 1 2.14533643 2.14533643 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2LaMn
P4/mmm
123
tetragonal
4/mmm
7,639.057033
false
[CIF] data_Sc2TiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45782988 _cell_length_b 5.45782988 _cell_length_c 5.45782988 _cell_angle_alpha 136.46720642 _cell_angle_beta 136.46720642 _cell_angle_gamma 63.25884793 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TiAs _chemical_formula_sum 'Sc2 Ti1 As1' _cell_volume 76.14071088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 -0.00000000 2.02389009 2.32355573 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 2.02389009 -0.00000000 2.32355573 1 Ti Ti3 1 0.00000000 0.00000000 4.64711145 1 [/CIF]
AsSc2Ti
I-4m2
119
tetragonal
-42m
4,638.745285
false
[CIF] data_InC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66763517 _cell_length_b 3.66763517 _cell_length_c 8.81241684 _cell_angle_alpha 99.39965063 _cell_angle_beta 99.39965063 _cell_angle_gamma 44.60356151 _symmetry_Int_Tables_number 1 _chemical_formula_structural InC2 _chemical_formula_sum 'In2 C4' _cell_volume 81.93176174 _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 6.03481443 -0.00000000 3.67790040 1 C C1 1 1.62937673 -0.00000000 0.26828295 1 C C2 1 -0.80384355 -0.00000000 4.99612869 1 C C3 1 3.60159415 0.00000000 8.40574614 1 In In4 1 4.07505895 -0.00000000 6.21030245 1 In In5 1 1.15591193 -0.00000000 2.46372664 1 [/CIF]
C4In2
C2/m
12
monoclinic
2/m
5,627.81131
false
[CIF] data_Cr2PbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84873364 _cell_length_b 4.84873364 _cell_length_c 3.45450653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2PbSe _chemical_formula_sum 'Cr2 Pb1 Se1' _cell_volume 81.21620130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.42436682 1.72725327 1 Cr Cr1 1 2.42436682 0.00000000 1.72725327 1 Pb Pb2 1 2.42436682 2.42436682 0.00000000 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2PbSe
P4/mmm
123
tetragonal
4/mmm
7,977.016404
false
[CIF] data_ScCu4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86584222 _cell_length_b 4.86584222 _cell_length_c 4.86584222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu4Rh _chemical_formula_sum 'Sc1 Cu4 Rh1' _cell_volume 81.46275047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 4.29848687 4.29848687 2.58285319 1 Cu Cu1 1 4.29848687 2.58285319 4.29848687 1 Cu Cu2 1 2.58285319 4.29848687 4.29848687 1 Cu Cu3 1 2.58285319 2.58285319 2.58285319 1 Rh Rh4 1 5.16100505 5.16100505 5.16100505 1 Sc Sc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu4RhSc
F-43m
216
cubic
-43m
8,195.305331
false
[CIF] data_Sb2PdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78061191 _cell_length_b 4.78061191 _cell_length_c 4.78061191 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2PdW _chemical_formula_sum 'Sb2 Pd1 W1' _cell_volume 77.25657835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sb Sb1 1 1.69020155 1.69020155 1.69020155 1 Sb Sb2 1 5.07060465 5.07060465 5.07060465 1 W W3 1 3.38040310 3.38040310 3.38040310 1 [/CIF]
PdSb2W
Fm-3m
225
cubic
m-3m
11,472.971777
false
[CIF] data_Tc2RhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80597353 _cell_length_b 3.80597353 _cell_length_c 4.59344865 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2RhPb _chemical_formula_sum 'Tc2 Rh1 Pb1' _cell_volume 66.53809960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90298676 1.90298676 0.00000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 1.90298676 2.29672433 1 Tc Tc3 1 1.90298676 0.00000000 2.29672433 1 [/CIF]
PbRhTc2
P4/mmm
123
tetragonal
4/mmm
12,675.707912
false
[CIF] data_ScSn2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56514345 _cell_length_b 4.23268931 _cell_length_c 6.12605415 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSn2Ge _chemical_formula_sum 'Sc1 Sn2 Ge1' _cell_volume 92.44304276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06302707 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.78257173 2.11634465 1.53686697 1 Sn Sn3 1 1.78257173 2.11634465 4.58918718 1 [/CIF]
GeScSn2
Pmmm
47
orthorhombic
mmm
6,377.092029
false
[CIF] data_Tc2TeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81375345 _cell_length_b 4.81375345 _cell_length_c 4.88379776 _cell_angle_alpha 99.58433538 _cell_angle_beta 99.58433538 _cell_angle_gamma 37.56077926 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2TeW _chemical_formula_sum 'Tc2 Te1 W1' _cell_volume 67.91259973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 1.51629807 -0.00000000 3.44929948 1 Tc Tc1 1 6.73976039 -0.00000000 1.35838332 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 4.12802923 -0.00000000 2.40384140 1 [/CIF]
Tc2TeW
C2/m
12
monoclinic
2/m
12,451.791101
false
[CIF] data_P4S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92053300 _cell_length_b 11.56210100 _cell_length_c 7.51482135 _cell_angle_alpha 90.00000000 _cell_angle_beta 112.89145072 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P4S5 _chemical_formula_sum 'P8 S10' _cell_volume 553.94848590 _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 P P0 1 3.55126078 11.40452113 2.73578170 1 P P1 1 0.44610822 5.62347063 4.18719830 1 P P2 1 1.83128920 10.00075488 3.27022191 1 P P3 1 2.16607980 4.21970438 3.65275809 1 P P4 1 3.51243362 8.58699898 3.83270711 1 P P5 1 0.48493538 2.80594848 3.09027289 1 P P6 1 3.14236870 8.82945624 0.51644046 1 P P7 1 0.85500030 3.04840574 6.40653954 1 S S8 1 4.03679542 10.74340019 0.76606927 1 S S9 1 -0.03942642 4.96234969 6.15691073 1 S S10 1 1.23211840 9.22194332 1.44820434 1 S S11 1 2.76525060 3.44089282 5.47477566 1 S S12 1 4.03156472 7.60793183 2.01950942 1 S S13 1 -0.03419572 1.82688133 4.90347058 1 S S14 1 4.76161199 10.26189649 4.13516518 1 S S15 1 -0.76424299 4.48084599 2.78781482 1 S S16 1 3.49316735 7.29551230 5.28394372 1 S S17 1 0.50420165 1.51446180 1.63903628 1 [/CIF]
P8S10
P2_1
4
monoclinic
2
1,703.979721
false
[CIF] data_SrLa2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79739740 _cell_length_b 5.70912219 _cell_length_c 6.36410666 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.36529994 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLa2Al _chemical_formula_sum 'Sr1 La2 Al1' _cell_volume 135.72096886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.79980236 2.85456110 1.26271100 1 La La2 1 -0.14745687 2.85456110 4.99753737 1 Sr Sr3 1 1.32617275 0.00000000 3.13012419 1 [/CIF]
AlLa2Sr
P2/m
10
monoclinic
2/m
4,801.146473
false
[CIF] data_AlSnBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76813229 _cell_length_b 3.76813229 _cell_length_c 7.56929116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSnBi2 _chemical_formula_sum 'Al1 Sn1 Bi2' _cell_volume 107.47500994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.59727721 1 Bi Bi1 1 1.88406615 1.88406615 7.32600014 1 Bi Bi2 1 0.00000000 0.00000000 1.98518179 1 Sn Sn3 1 1.88406615 1.88406615 4.01476884 1 [/CIF]
AlBi2Sn
P4mm
99
tetragonal
4mm
8,708.691711
false
[CIF] data_CuRuW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76389752 _cell_length_b 2.76389752 _cell_length_c 7.72047625 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRuW2 _chemical_formula_sum 'Cu1 Ru1 W2' _cell_volume 58.97771788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.92466967 1 Ru Ru1 1 1.38194876 1.38194876 5.74568813 1 W W2 1 0.00000000 0.00000000 7.57248360 1 W W3 1 1.38194876 1.38194876 2.05834922 1 [/CIF]
CuRuW2
P4mm
99
tetragonal
4mm
14,986.9872
false
[CIF] data_MnPRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89321271 _cell_length_b 3.89321271 _cell_length_c 3.89321271 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPRu _chemical_formula_sum 'Mn1 P1 Ru1' _cell_volume 41.72625432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.37645856 1.37645856 1.37645855 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 4.12937566 4.12937566 4.12937566 1 [/CIF]
MnPRu
F-43m
216
cubic
-43m
7,441.132695
false
[CIF] data_Ba2CoAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60312683 _cell_length_b 4.60312683 _cell_length_c 6.66360713 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoAg _chemical_formula_sum 'Ba2 Co1 Ag1' _cell_volume 141.19368291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.30156341 2.30156341 5.42454930 1 Ba Ba1 1 0.00000000 0.00000000 5.92129822 1 Ba Ba2 1 2.30156341 2.30156341 2.29881952 1 Co Co3 1 0.00000000 0.00000000 3.01435072 1 [/CIF]
AgBa2Co
P4mm
99
tetragonal
4mm
5,191.832343
false
[CIF] data_CrCu2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34461890 _cell_length_b 4.34461890 _cell_length_c 4.55121580 _cell_angle_alpha 97.62343412 _cell_angle_beta 97.62343412 _cell_angle_gamma 32.98743843 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCu2Ni _chemical_formula_sum 'Cr1 Cu2 Ni1' _cell_volume 46.32292347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 6.10061497 -0.00000000 1.21652584 1 Cu Cu1 1 7.70028940 -0.00000000 4.46637987 1 Cu Cu2 1 1.58733860 -0.00000000 3.42584313 1 Ni Ni3 1 3.86675646 -0.00000000 2.15986466 1 [/CIF]
CrCu2Ni
Cm
8
monoclinic
m
8,523.75974
false
[CIF] data_ZrBeGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10320464 _cell_length_b 3.10320464 _cell_length_c 7.37236839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.75632676 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBeGa2 _chemical_formula_sum 'Zr1 Be1 Ga2' _cell_volume 69.24271290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74699998 1 Ga Ga1 1 1.93695022 0.00000000 0.23539176 1 Ga Ga2 1 0.00000000 0.00000000 5.64981754 1 Zr Zr3 1 1.93695022 0.00000000 3.42634330 1 [/CIF]
BeGa2Zr
Cmm2
35
orthorhombic
mm2
5,747.920758
false
[CIF] data_LiAlIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47848703 _cell_length_b 4.47848703 _cell_length_c 4.20334604 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlIn2 _chemical_formula_sum 'Li1 Al1 In2' _cell_volume 84.30586454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 2.23924352 2.23924352 0.00000000 1 In In1 1 2.23924352 0.00000000 2.10167302 1 In In2 1 0.00000000 2.23924352 2.10167302 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlIn2Li
P4/mmm
123
tetragonal
4/mmm
5,191.207659
false
[CIF] data_HfGe3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88317798 _cell_length_b 4.88317798 _cell_length_c 4.88317798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGe3As _chemical_formula_sum 'Hf1 Ge3 As1' _cell_volume 116.44146495 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 2.44158899 2.44158899 2.44158899 1 Ge Ge2 1 0.00000000 2.44158899 0.00000000 1 Ge Ge3 1 0.00000000 0.00000000 2.44158899 1 Ge Ge4 1 2.44158899 0.00000000 0.00000000 1 [/CIF]
AsGe3Hf
Pm-3m
221
cubic
m-3m
6,721.527726
false
[CIF] data_BeTl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68486311 _cell_length_b 4.68486311 _cell_length_c 4.68486311 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTl3 _chemical_formula_sum 'Be1 Tl3' _cell_volume 102.82310550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 2.34243156 2.34243156 0.00000000 1 Tl Tl2 1 2.34243156 0.00000000 2.34243156 1 Tl Tl3 1 0.00000000 2.34243156 2.34243156 1 [/CIF]
BeTl3
Pm-3m
221
cubic
m-3m
10,047.590353
false
[CIF] data_CoSn2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27139625 _cell_length_b 3.27139625 _cell_length_c 6.35956168 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSn2Mo _chemical_formula_sum 'Co1 Sn2 Mo1' _cell_volume 68.06024146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 0.00000000 3.17978084 1 Sn Sn2 1 1.63569812 1.63569812 4.84048244 1 Sn Sn3 1 1.63569812 1.63569812 1.51907924 1 [/CIF]
CoMoSn2
P4/mmm
123
tetragonal
4/mmm
9,571.711063
false
[CIF] data_MnB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33264612 _cell_length_b 3.33264612 _cell_length_c 3.33264612 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnB2 _chemical_formula_sum 'Mn1 B2' _cell_volume 26.17294558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 3.53480501 3.53480501 3.53480501 1 B B1 1 1.17826834 1.17826834 1.17826834 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2Mn
Fm-3m
225
cubic
m-3m
4,857.341916
false
[CIF] data_Mg2AlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92304239 _cell_length_b 4.92304239 _cell_length_c 4.92304239 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AlIn _chemical_formula_sum 'Mg2 Al1 In1' _cell_volume 84.36954931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.48111666 3.48111666 3.48111666 1 Mg Mg2 1 5.22167499 5.22167499 5.22167499 1 Mg Mg3 1 1.74055833 1.74055833 1.74055833 1 [/CIF]
AlInMg2
Fm-3m
225
cubic
m-3m
3,747.589979
false
[CIF] data_La2BiBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56505973 _cell_length_b 5.56505973 _cell_length_c 5.56505973 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2BiBr _chemical_formula_sum 'La2 Bi1 Br1' _cell_volume 121.86934944 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.93509147 3.93509147 3.93509147 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 1.96754574 1.96754574 1.96754574 1 La La3 1 5.90263721 5.90263721 5.90263721 1 [/CIF]
BiBrLa2
Fm-3m
225
cubic
m-3m
7,721.546135
false
[CIF] data_Ca2InTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64579559 _cell_length_b 3.64579559 _cell_length_c 8.10517451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2InTc _chemical_formula_sum 'Ca2 In1 Tc1' _cell_volume 107.73256481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82289779 1.82289779 7.56483559 1 Ca Ca1 1 0.00000000 0.00000000 2.55236192 1 In In2 1 1.82289779 1.82289779 4.55073809 1 Tc Tc3 1 0.00000000 0.00000000 5.59500067 1 [/CIF]
Ca2InTc
P4mm
99
tetragonal
4mm
4,529.732388
false
[CIF] data_NbReSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58120138 _cell_length_b 7.58120138 _cell_length_c 7.58120138 _cell_angle_alpha 124.68582266 _cell_angle_beta 79.95752684 _cell_angle_gamma 127.25058323 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbReSi _chemical_formula_sum 'Nb6 Re6 Si6' _cell_volume 275.40118101 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.75951650 8.08849930 1.40814054 1 Nb Nb1 1 1.75951650 -2.27915630 4.77601154 1 Nb Nb2 1 1.75951650 3.30995451 1.45785032 1 Nb Nb3 1 1.75951650 2.49938849 4.82572132 1 Nb Nb4 1 5.27854950 -0.03893422 0.61541780 1 Nb Nb5 1 1.75951650 0.03893422 0.61541780 1 Re Re6 1 0.00000000 5.80934300 1.70551682 1 Re Re7 1 -0.00000000 0.00000000 5.07338782 1 Re Re8 1 3.76869783 4.34225733 -0.82333332 1 Re Re9 1 -0.24966483 1.46708567 2.54453768 1 Re Re10 1 3.26936817 -1.46708567 2.54453768 1 Re Re11 1 3.76869783 1.46708567 2.54453768 1 Si Si12 1 1.75951650 5.48214918 -0.05631754 1 Si Si13 1 1.75951650 0.32719382 3.31155346 1 Si Si14 1 3.54748790 1.94488671 0.03929632 1 Si Si15 1 -0.02845490 3.86445629 3.40716732 1 Si Si16 1 -0.02845490 1.94488671 0.03929632 1 Si Si17 1 0.02845490 9.67379929 0.03929632 1 [/CIF]
Nb6Re6Si6
Ima2
46
orthorhombic
mm2
11,113.585052
false
[CIF] data_YReAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49192635 _cell_length_b 5.49192635 _cell_length_c 5.49192635 _cell_angle_alpha 137.38978386 _cell_angle_beta 137.38978386 _cell_angle_gamma 61.83887012 _symmetry_Int_Tables_number 1 _chemical_formula_structural YReAs2 _chemical_formula_sum 'Y1 Re1 As2' _cell_volume 75.03758037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.99540517 2.35573616 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 1.99540517 0.00000000 2.35573616 1 Y Y3 1 0.00000000 0.00000000 4.71147232 1 [/CIF]
As2ReY
I-4m2
119
tetragonal
-42m
9,404.036206
false
[CIF] data_Tl3FeHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71291809 _cell_length_b 5.71291809 _cell_length_c 5.71291809 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3FeHg _chemical_formula_sum 'Tl3 Fe1 Hg1' _cell_volume 186.45498199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 2.85645904 0.00000000 2.85645904 1 Tl Tl1 1 2.85645904 2.85645904 0.00000000 1 Tl Tl2 1 0.00000000 2.85645904 2.85645904 1 Hg Hg3 1 2.85645904 2.85645904 2.85645904 1 Fe Fe4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeHgTl3
Pm-3m
221
cubic
m-3m
7,744.387856
false
[CIF] data_TlAg2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64850275 _cell_length_b 3.85889875 _cell_length_c 7.45951090 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.36542884 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAg2Br _chemical_formula_sum 'Tl1 Ag2 Br1' _cell_volume 102.96447325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.44657850 0.00000000 0.39477235 1 Ag Ag1 1 1.63169925 1.92944938 1.46475155 1 Br Br2 1 1.79565581 0.00000000 3.57344633 1 Tl Tl3 1 0.04230131 1.92944938 5.53687743 1 [/CIF]
Ag2BrTl
Pm
6
monoclinic
m
8,064.032786
false
[CIF] data_HfGaAgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59210324 _cell_length_b 4.59210324 _cell_length_c 4.59210324 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaAgRu _chemical_formula_sum 'Hf1 Ga1 Ag1 Ru1' _cell_volume 68.47309079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.62355367 1.62355367 1.62355367 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 4.87066101 4.87066101 4.87066101 1 Ru Ru3 1 3.24710734 3.24710734 3.24710734 1 [/CIF]
AgGaHfRu
F-43m
216
cubic
-43m
11,086.361346
false
[CIF] data_Eu2TlCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61619137 _cell_length_b 5.61619137 _cell_length_c 5.61619137 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2TlCd _chemical_formula_sum 'Eu2 Tl1 Cd1' _cell_volume 125.25950610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 5.95687050 5.95687050 5.95687050 1 Eu Eu1 1 1.98562350 1.98562350 1.98562350 1 Tl Tl2 1 3.97124700 3.97124700 3.97124700 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdEu2Tl
Fm-3m
225
cubic
m-3m
8,228.785669
false
[CIF] data_ZrTlAg4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55226814 _cell_length_b 5.55226814 _cell_length_c 5.55226814 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTlAg4 _chemical_formula_sum 'Zr1 Tl1 Ag4' _cell_volume 121.03090934 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.91073044 4.91073044 2.94136246 1 Ag Ag1 1 4.91073044 2.94136246 4.91073044 1 Ag Ag2 1 2.94136246 4.91073044 4.91073044 1 Ag Ag3 1 2.94136246 2.94136246 2.94136246 1 Tl Tl4 1 5.88906968 5.88906968 5.88906968 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag4TlZr
F-43m
216
cubic
-43m
9,975.508878
false
[CIF] data_CrTcP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50254076 _cell_length_b 4.50254076 _cell_length_c 4.50254076 _cell_angle_alpha 130.79172133 _cell_angle_beta 130.79172133 _cell_angle_gamma 72.14419969 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTcP2 _chemical_formula_sum 'Cr1 Tc1 P2' _cell_volume 51.15673277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.63929877 1 P P1 1 -0.00000000 1.87461699 1.81964938 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 1.87461699 0.00000000 1.81964939 1 [/CIF]
CrP2Tc
I-4m2
119
tetragonal
-42m
6,909.070007
false
[CIF] data_Co2AsCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35027288 _cell_length_b 4.35027288 _cell_length_c 2.90777404 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2AsCl _chemical_formula_sum 'Co2 As1 Cl1' _cell_volume 55.02925775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.17513644 2.17513644 0.00000000 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.00000000 2.17513644 1.45388702 1 Co Co3 1 2.17513644 0.00000000 1.45388702 1 [/CIF]
AsClCo2
P4/mmm
123
tetragonal
4/mmm
6,887.364384
false
[CIF] data_Zr2GaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41527142 _cell_length_b 3.41527142 _cell_length_c 6.36740246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GaRe _chemical_formula_sum 'Zr2 Ga1 Re1' _cell_volume 74.26988450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.34997436 1 Re Re1 1 1.70763571 1.70763571 4.59563879 1 Zr Zr2 1 0.00000000 0.00000000 6.21076990 1 Zr Zr3 1 1.70763571 1.70763571 1.76212311 1 [/CIF]
GaReZr2
P4mm
99
tetragonal
4mm
9,801.331991
false
[CIF] data_LaInAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01679976 _cell_length_b 5.01679976 _cell_length_c 3.61731853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaInAg _chemical_formula_sum 'La1 In1 Ag1' _cell_volume 78.84441208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 2.50839988 1.44822535 0.00000000 1 La La2 1 0.00000000 2.89645069 1.80865926 1 [/CIF]
AgInLa
P-6m2
187
hexagonal
-6m2
7,615.467965
false
[CIF] data_AlCr3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76615289 _cell_length_b 4.76615289 _cell_length_c 4.76615289 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCr3N _chemical_formula_sum 'Al1 Cr3 N1' _cell_volume 108.26894601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38307644 0.00000000 2.38307644 1 Cr Cr1 1 2.38307644 2.38307644 0.00000000 1 Cr Cr2 1 0.00000000 2.38307644 2.38307644 1 Al Al3 1 2.38307644 2.38307644 2.38307644 1 N N4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlCr3N
Pm-3m
221
cubic
m-3m
3,021.06236
false
[CIF] data_Al2ReHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33595117 _cell_length_b 4.33595117 _cell_length_c 3.38450328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2ReHg _chemical_formula_sum 'Al2 Re1 Hg1' _cell_volume 63.63026101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16797558 1.69225164 1 Al Al1 1 2.16797558 0.00000000 1.69225164 1 Hg Hg2 1 2.16797558 2.16797558 0.00000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2HgRe
P4/mmm
123
tetragonal
4/mmm
11,502.647185
false
[CIF] data_ZrVOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79246120 _cell_length_b 2.79246120 _cell_length_c 8.92188218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.45401390 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVOs2 _chemical_formula_sum 'Zr1 V1 Os2' _cell_volume 63.82340348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 8.84592877 1 Os Os1 1 1.53202461 0.00000000 6.56232208 1 V V2 1 0.00000000 0.00000000 4.64287219 1 Zr Zr3 1 1.53202461 0.00000000 2.25358232 1 [/CIF]
Os2VZr
Cmm2
35
orthorhombic
mm2
13,597.520857
false
[CIF] data_CaTiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03778745 _cell_length_b 5.03778745 _cell_length_c 5.03778745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiBi _chemical_formula_sum 'Ca1 Ti1 Bi1' _cell_volume 90.40751318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.34338051 5.34338051 5.34338051 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 3.56225367 3.56225367 3.56225367 1 [/CIF]
BiCaTi
F-43m
216
cubic
-43m
5,453.708538
false
[CIF] data_Sn3BiSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89426451 _cell_length_b 5.89426451 _cell_length_c 5.89426451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn3BiSe _chemical_formula_sum 'Sn3 Bi1 Se1' _cell_volume 204.78062485 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.94713226 2.94713226 2.94713226 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 2.94713226 0.00000000 2.94713226 1 Sn Sn3 1 2.94713226 2.94713226 0.00000000 1 Sn Sn4 1 0.00000000 2.94713226 2.94713226 1 [/CIF]
BiSeSn3
Pm-3m
221
cubic
m-3m
5,222.68189
false