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_In2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94945499 _cell_length_b 2.94945499 _cell_length_c 8.49148094 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2IrRu _chemical_formula_sum 'In2 Ir1 Ru1' _cell_volume 73.86981054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47472749 1.47472749 8.14457176 1 In In1 1 0.00000000 0.00000000 2.44170734 1 Ir Ir2 1 1.47472749 1.47472749 4.50230861 1 Ru Ru3 1 0.00000000 0.00000000 6.14011455 1 [/CIF]
In2IrRu
P4mm
99
tetragonal
4mm
11,754.925829
false
[CIF] data_VInPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82143509 _cell_length_b 4.82143509 _cell_length_c 4.82143509 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VInPtPb _chemical_formula_sum 'V1 In1 Pt1 Pb1' _cell_volume 79.25268347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70463473 1.70463473 1.70463473 1 Pb Pb1 1 5.11390418 5.11390418 5.11390418 1 Pt Pt2 1 3.40926945 3.40926945 3.40926945 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InPbPtV
F-43m
216
cubic
-43m
11,901.911481
false
[CIF] data_TiCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13518808 _cell_length_b 6.13518808 _cell_length_c 19.11568328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCl3 _chemical_formula_sum 'Ti6 Cl18' _cell_volume 623.12649905 _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 Cl Cl0 1 4.15680142 1.29913165 11.33998000 1 Cl Cl1 1 2.93170636 2.95032981 17.71187443 1 Cl Cl2 1 2.11427434 1.06376728 4.96808557 1 Cl Cl3 1 4.02091374 1.06376728 1.40380885 1 Cl Cl4 1 3.20348173 2.95032981 7.77570328 1 Cl Cl5 1 1.97838666 1.29913165 14.14759771 1 Cl Cl6 1 1.09177059 2.83181958 11.33621000 1 Cl Cl7 1 0.06928106 4.84282001 17.70810443 1 Cl Cl8 1 -1.16105164 2.95181789 4.96431557 1 Cl Cl9 1 1.16105164 2.95181789 1.40757885 1 Cl Cl10 1 -0.06928106 4.84282001 7.77947328 1 Cl Cl11 1 -1.09177059 2.83181958 14.15136771 1 Cl Cl12 1 -2.17964041 4.72265738 11.35547000 1 Cl Cl13 1 0.06747299 1.06427608 17.72736443 1 Cl Cl14 1 2.11216743 4.83952402 4.98357557 1 Cl Cl15 1 -2.11216743 4.83952402 1.38831885 1 Cl Cl16 1 -0.06747299 1.06427608 7.76021328 1 Cl Cl17 1 2.17964041 4.72265738 14.13210771 1 Ti Ti18 1 -2.03401981 4.71649438 6.37189443 1 Ti Ti19 1 0.00000000 1.19346872 12.74378885 1 Ti Ti20 1 2.03401981 4.71649438 0.00000000 1 Ti Ti21 1 4.08012992 1.18648839 6.37189443 1 Ti Ti22 1 3.06759404 2.94025197 12.74378885 1 Ti Ti23 1 2.05505817 1.18648839 0.00000000 1 [/CIF]
Cl18Ti6
P3_112
151
trigonal
32
2,465.935862
false
[CIF] data_NbRe2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92586203 _cell_length_b 4.92586203 _cell_length_c 4.92586203 _cell_angle_alpha 132.89937643 _cell_angle_beta 132.89937643 _cell_angle_gamma 68.81221531 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRe2Tc _chemical_formula_sum 'Nb1 Re2 Tc1' _cell_volume 62.97092783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Re Re1 1 1.96814882 -0.00000000 2.03204929 1 Re Re2 1 -0.00000000 1.96814882 2.03204929 1 Tc Tc3 1 0.00000000 -0.00000000 4.06409857 1 [/CIF]
NbRe2Tc
I4/mmm
139
tetragonal
4/mmm
14,878.616383
false
[CIF] data_LaVRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13026118 _cell_length_b 4.56831384 _cell_length_c 5.39536055 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.08217741 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaVRu2 _chemical_formula_sum 'La1 V1 Ru2' _cell_volume 75.71501533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.06150795 2.28415692 4.25975709 1 Ru Ru1 1 2.67016183 0.00000000 0.09667992 1 Ru Ru2 1 2.42058261 2.28415692 1.72545041 1 V V3 1 1.11778286 0.00000000 1.86023845 1 [/CIF]
LaRu2V
Pm
6
monoclinic
m
8,596.837423
false
[CIF] data_NbHgPW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63171574 _cell_length_b 4.63171574 _cell_length_c 4.63171574 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbHgPW _chemical_formula_sum 'Nb1 Hg1 P1 W1' _cell_volume 70.26041234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 4.91267641 4.91267641 4.91267641 1 W W2 1 3.27511761 3.27511761 3.27511761 1 Hg Hg3 1 1.63755880 1.63755880 1.63755880 1 [/CIF]
HgNbPW
F-43m
216
cubic
-43m
12,013.434316
false
[CIF] data_CuIrRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29019491 _cell_length_b 4.29019491 _cell_length_c 4.29019491 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuIrRuRh _chemical_formula_sum 'Cu1 Ir1 Ru1 Rh1' _cell_volume 55.83622781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 4.55043887 4.55043887 4.55043887 1 Rh Rh2 1 3.03362591 3.03362591 3.03362591 1 Ru Ru3 1 1.51681296 1.51681296 1.51681295 1 [/CIF]
CuIrRhRu
F-43m
216
cubic
-43m
13,672.373109
false
[CIF] data_VSnRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90574205 _cell_length_b 3.69119389 _cell_length_c 5.76204102 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSnRh2 _chemical_formula_sum 'V1 Sn1 Rh2' _cell_volume 61.80167733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 1.45287103 1.84559695 1.33688675 1 Rh Rh1 1 1.45287103 1.84559695 4.42515427 1 Sn Sn2 1 0.00000000 0.00000000 2.88102051 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Rh2SnV
Pmmm
47
orthorhombic
mmm
10,088.239934
false
[CIF] data_TiTcMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68143525 _cell_length_b 3.68143525 _cell_length_c 4.67136127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTcMo2 _chemical_formula_sum 'Ti1 Tc1 Mo2' _cell_volume 63.31079813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84071763 2.33568064 1 Mo Mo1 1 1.84071763 0.00000000 2.33568064 1 Tc Tc2 1 1.84071763 1.84071763 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo2TcTi
P4/mmm
123
tetragonal
4/mmm
8,883.370717
false
[CIF] data_CsPaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45997100 _cell_length_b 4.45997100 _cell_length_c 4.45997100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPaO3 _chemical_formula_sum 'Cs1 Pa1 O3' _cell_volume 88.71480544 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 2.22998550 2.22998550 0.00000000 1 O O2 1 0.00000000 2.22998550 2.22998550 1 O O3 1 2.22998550 0.00000000 2.22998550 1 Pa Pa4 1 2.22998550 2.22998550 2.22998550 1 [/CIF]
CsO3Pa
Pm-3m
221
cubic
m-3m
7,710.569644
false
[CIF] data_CsCaF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58900962 _cell_length_b 4.58900962 _cell_length_c 4.58900962 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCaF3 _chemical_formula_sum 'Cs1 Ca1 F3' _cell_volume 96.63999623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 2.29450481 2.29450481 2.29450481 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 2.29450481 0.00000000 0.00000000 1 F F3 1 0.00000000 0.00000000 2.29450481 1 F F4 1 0.00000000 2.29450481 0.00000000 1 [/CIF]
CaCsF3
Pm-3m
221
cubic
m-3m
3,951.661494
false
[CIF] data_BiPdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10164589 _cell_length_b 4.49427548 _cell_length_c 5.39021856 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.50417254 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPdPt2 _chemical_formula_sum 'Bi1 Pd1 Pt2' _cell_volume 73.87857969 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.07369659 2.24713774 2.65708488 1 Pd Pd1 1 0.05171058 0.00000000 4.01627421 1 Pt Pt2 1 3.08490749 2.24713774 0.00447893 1 Pt Pt3 1 2.06978711 0.00000000 1.27199293 1 [/CIF]
BiPdPt2
Pm
6
monoclinic
m
15,858.77662
false
[CIF] data_NbPbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80838890 _cell_length_b 4.80838890 _cell_length_c 2.93571485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPbW _chemical_formula_sum 'Nb1 Pb1 W1' _cell_volume 58.78190729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.93017272 1 Pb Pb1 1 2.40419445 1.38806231 0.98156110 1 W W2 1 0.00000000 2.77612463 1.95969588 1 [/CIF]
NbPbW
P3m1
156
trigonal
3m
13,671.075121
false
[CIF] data_CuSn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24451491 _cell_length_b 3.24451491 _cell_length_c 9.19585933 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.38506176 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSn2Sb _chemical_formula_sum 'Cu1 Sn2 Sb1' _cell_volume 95.21789108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.59385746 1 Sb Sb1 1 2.07717040 0.00000000 2.80344627 1 Sn Sn2 1 0.00000000 0.00000000 9.15534532 1 Sn Sn3 1 2.07717040 0.00000000 6.43699927 1 [/CIF]
CuSbSn2
Cmm2
35
orthorhombic
mm2
7,372.070832
false
[CIF] data_BPSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94963252 _cell_length_b 2.94963252 _cell_length_c 7.94464708 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPSe2 _chemical_formula_sum 'B1 P1 Se2' _cell_volume 69.12106724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.27724231 1 P P1 1 1.47481626 1.47481626 4.77833611 1 Se Se2 1 0.00000000 0.00000000 7.30500074 1 Se Se3 1 1.47481626 1.47481626 2.50103846 1 [/CIF]
BPSe2
P4mm
99
tetragonal
4mm
4,797.633664
false
[CIF] data_Ti2ZnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58848008 _cell_length_b 4.58848008 _cell_length_c 4.58848008 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnBr _chemical_formula_sum 'Ti2 Zn1 Br1' _cell_volume 68.31114331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.24454538 3.24454538 3.24454538 1 Ti Ti1 1 1.62227269 1.62227269 1.62227269 1 Ti Ti2 1 4.86681807 4.86681807 4.86681807 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrTi2Zn
Fm-3m
225
cubic
m-3m
5,858.777724
false
[CIF] data_CuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40398329 _cell_length_b 5.40398329 _cell_length_c 5.40398329 _cell_angle_alpha 40.93726413 _cell_angle_beta 40.93726413 _cell_angle_gamma 40.93726413 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSe2 _chemical_formula_sum 'Cu1 Se2' _cell_volume 61.15901301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 14.82656812 1 Se Se1 1 -0.00000000 -0.00000000 3.66362100 1 Se Se2 1 -0.00000000 -0.00000000 6.22949252 1 [/CIF]
CuSe2
R3m
160
trigonal
3m
6,013.062122
false
[CIF] data_PaGaPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74400768 _cell_length_b 4.74400768 _cell_length_c 4.74400768 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PaGaPd2 _chemical_formula_sum 'Pa1 Ga1 Pd2' _cell_volume 75.49551504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pa Pa1 1 3.35452000 3.35452000 3.35452000 1 Pd Pd2 1 5.03178000 5.03178000 5.03178000 1 Pd Pd3 1 1.67726000 1.67726000 1.67726000 1 [/CIF]
GaPaPd2
Fm-3m
225
cubic
m-3m
11,296.710863
false
[CIF] data_LiCdPdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48105454 _cell_length_b 4.48105454 _cell_length_c 4.48105454 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdPdRu _chemical_formula_sum 'Li1 Cd1 Pd1 Ru1' _cell_volume 63.62469169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.16858405 3.16858405 3.16858405 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 1.58429203 1.58429203 1.58429203 1 Ru Ru3 1 4.75287608 4.75287608 4.75287608 1 [/CIF]
CdLiPdRu
F-43m
216
cubic
-43m
8,530.240308
false
[CIF] data_LiMgBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81784186 _cell_length_b 2.81784186 _cell_length_c 6.61265602 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgBe2 _chemical_formula_sum 'Li1 Mg1 Be2' _cell_volume 52.50602788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.41549269 1 Be Be1 1 1.40892093 1.40892093 1.34922828 1 Li Li2 1 0.00000000 0.00000000 2.97477955 1 Mg Mg3 1 1.40892093 1.40892093 5.17948351 1 [/CIF]
Be2LiMg
P4mm
99
tetragonal
4mm
1,558.208982
false
[CIF] data_SnHgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25354403 _cell_length_b 6.25354403 _cell_length_c 6.52275574 _cell_angle_alpha 109.23089066 _cell_angle_beta 109.23089066 _cell_angle_gamma 34.37905431 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnHgCl2 _chemical_formula_sum 'Sn1 Hg1 Cl2' _cell_volume 135.20555056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.11437786 -0.00000000 5.45182605 1 Cl Cl1 1 8.55842718 0.00000000 1.20818396 1 Hg Hg2 1 5.45187363 0.00000000 3.14004538 1 Sn Sn3 1 1.12416207 -0.00000000 5.50697642 1 [/CIF]
Cl2HgSn
Cm
8
monoclinic
m
4,792.349902
false
[CIF] data_LuReAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67837480 _cell_length_b 4.67837480 _cell_length_c 4.67837480 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuReAg2 _chemical_formula_sum 'Lu1 Re1 Ag2' _cell_volume 72.40524647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.96216582 4.96216582 4.96216582 1 Ag Ag1 1 1.65405527 1.65405527 1.65405527 1 Lu Lu2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 3.30811054 3.30811054 3.30811054 1 [/CIF]
Ag2LuRe
Fm-3m
225
cubic
m-3m
13,230.83577
false
[CIF] data_Fe2SiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03719676 _cell_length_b 4.03719676 _cell_length_c 4.03719676 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2SiAs _chemical_formula_sum 'Fe2 Si1 As1' _cell_volume 46.52911056 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.85472921 2.85472921 2.85472921 1 Fe Fe1 1 4.28209381 4.28209381 4.28209381 1 Fe Fe2 1 1.42736460 1.42736460 1.42736460 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsFe2Si
Fm-3m
225
cubic
m-3m
7,663.628343
false
[CIF] data_Pr2Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60375900 _cell_length_b 7.60375900 _cell_length_c 3.37519100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ti _chemical_formula_sum 'Pr4 Ti2' _cell_volume 195.14392746 _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 Pr Pr0 1 2.01334973 2.01334973 0.00000000 1 Pr Pr1 1 5.59040927 5.59040927 0.00000000 1 Pr Pr2 1 5.81522923 1.78852977 1.68759550 1 Pr Pr3 1 1.78852977 5.81522923 1.68759550 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Ti Ti5 1 3.80187950 3.80187950 1.68759550 1 [/CIF]
Pr4Ti2
P4_2/mnm
136
tetragonal
4/mmm
5,610.734045
false
[CIF] data_SnMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96759361 _cell_length_b 2.96759361 _cell_length_c 7.20140368 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnMoRu2 _chemical_formula_sum 'Sn1 Mo1 Ru2' _cell_volume 63.41996696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 1.48379681 1.48379681 1.74040564 1 Ru Ru2 1 1.48379681 1.48379681 5.46099804 1 Sn Sn3 1 0.00000000 0.00000000 3.60070184 1 [/CIF]
MoRu2Sn
P4/mmm
123
tetragonal
4/mmm
10,913.443315
false
[CIF] data_YbVO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10838214 _cell_length_b 4.10838214 _cell_length_c 4.10838214 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbVO3 _chemical_formula_sum 'Yb1 V1 O3' _cell_volume 69.34457611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 2.05419107 2.05419107 0.00000000 1 O O1 1 2.05419107 0.00000000 2.05419107 1 O O2 1 0.00000000 2.05419107 2.05419107 1 V V3 1 0.00000000 0.00000000 0.00000000 1 Yb Yb4 1 2.05419107 2.05419107 2.05419107 1 [/CIF]
O3VYb
Pm-3m
221
cubic
m-3m
6,513.215453
false
[CIF] data_NaYAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38602177 _cell_length_b 5.22669017 _cell_length_c 5.36170287 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYAg2 _chemical_formula_sum 'Na1 Y1 Ag2' _cell_volume 94.88973752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69301089 0.00000000 0.37822814 1 Ag Ag1 1 1.69301089 2.61334509 3.61427066 1 Na Na2 1 0.00000000 0.00000000 3.19119547 1 Y Y3 1 0.00000000 2.61334509 0.85886003 1 [/CIF]
Ag2NaY
Pmm2
25
orthorhombic
mm2
5,733.535473
false
[CIF] data_Dy2Sb5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.21194324 _cell_length_b 4.21074743 _cell_length_c 14.67635750 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.05982024 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Sb5 _chemical_formula_sum 'Dy8 Sb20' _cell_volume 798.45775029 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 8.29625105 3.15806057 2.08215172 1 Dy Dy1 1 4.47818144 3.15806057 3.29342288 1 Dy Dy2 1 -0.49088853 1.05268686 5.19406045 1 Dy Dy3 1 7.53585311 3.15806057 6.06256066 1 Dy Dy4 1 2.60971734 1.05268686 8.28988956 1 Dy Dy5 1 10.63645898 3.15806057 9.15838977 1 Dy Dy6 1 5.66738900 1.05268686 11.05902734 1 Dy Dy7 1 1.84931940 1.05268686 12.27029850 1 Sb Sb8 1 5.46834949 3.15806057 0.35125957 1 Sb Sb9 1 3.48241621 1.05268686 0.89230231 1 Sb Sb10 1 0.10843605 1.05268686 1.29696491 1 Sb Sb11 1 10.67690304 1.05268686 2.46456386 1 Sb Sb12 1 1.18843005 3.15806057 3.17393730 1 Sb Sb13 1 6.77604743 1.05268686 3.81271348 1 Sb Sb14 1 10.38698016 3.15806057 4.62574347 1 Sb Sb15 1 2.68201355 1.05268686 4.97715805 1 Sb Sb16 1 4.24956678 3.15806057 6.44561105 1 Sb Sb17 1 9.83007443 1.05268686 6.91705373 1 Sb Sb18 1 0.31549601 3.15806057 7.43539649 1 Sb Sb19 1 5.89600366 1.05268686 7.90683917 1 Sb Sb20 1 7.46355689 3.15806057 9.37529218 1 Sb Sb21 1 -0.24140972 1.05268686 9.72670675 1 Sb Sb22 1 3.36952302 3.15806057 10.53973675 1 Sb Sb23 1 8.95714040 1.05268686 11.17851293 1 Sb Sb24 1 -0.53133259 3.15806057 11.88788637 1 Sb Sb25 1 10.03713440 3.15806057 13.05548532 1 Sb Sb26 1 6.66315423 3.15806057 13.46014792 1 Sb Sb27 1 4.67722096 1.05268686 14.00119065 1 [/CIF]
Dy8Sb20
P2_1/m
11
monoclinic
2/m
7,768.032209
false
[CIF] data_Ce5Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57411107 _cell_length_b 6.57411107 _cell_length_c 8.01724128 _cell_angle_alpha 108.83658340 _cell_angle_beta 108.83658340 _cell_angle_gamma 28.53557233 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce5Mg _chemical_formula_sum 'Ce5 Mg1' _cell_volume 156.06746641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 -2.60857899 -0.00000000 7.43131000 1 Ce Ce1 1 2.45843562 0.00000000 5.06288864 1 Ce Ce2 1 10.95225987 -0.00000000 2.83406409 1 Ce Ce3 1 7.43308552 0.00000000 2.45209479 1 Ce Ce4 1 3.51871208 0.00000000 0.69418934 1 Mg Mg5 1 5.89238460 -0.00000000 5.46311355 1 [/CIF]
Ce5Mg
Cm
8
monoclinic
m
7,712.689191
false
[CIF] data_SrPdBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26172125 _cell_length_b 5.26172125 _cell_length_c 5.26172125 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPdBr2 _chemical_formula_sum 'Sr1 Pd1 Br2' _cell_volume 103.00742095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86029939 1.86029939 1.86029939 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 5.58089817 5.58089817 5.58089817 1 Sr Sr3 1 3.72059878 3.72059878 3.72059878 1 [/CIF]
Br2PdSr
F-43m
216
cubic
-43m
5,704.23395
false
[CIF] data_TbAl2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64838798 _cell_length_b 4.64838798 _cell_length_c 4.64838798 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAl2Re _chemical_formula_sum 'Tb1 Al2 Re1' _cell_volume 71.02187110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64345333 1.64345333 1.64345333 1 Al Al1 1 4.93035999 4.93035999 4.93035999 1 Re Re2 1 3.28690666 3.28690666 3.28690666 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2ReTb
Fm-3m
225
cubic
m-3m
9,331.119244
false
[CIF] data_MnZn2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35932661 _cell_length_b 5.35932661 _cell_length_c 5.35932661 _cell_angle_alpha 137.29603220 _cell_angle_beta 137.29603220 _cell_angle_gamma 61.98288694 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZn2Cl _chemical_formula_sum 'Mn1 Zn2 Cl1' _cell_volume 69.97259545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 1.95131150 -0.00000000 2.29712585 1 Zn Zn2 1 0.00000000 -0.00000000 4.59425169 1 Zn Zn3 1 0.00000000 1.95131150 2.29712585 1 [/CIF]
ClMnZn2
I-4m2
119
tetragonal
-42m
5,248.196776
false
[CIF] data_SrYV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76153095 _cell_length_b 3.76153095 _cell_length_c 7.64798090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYV2 _chemical_formula_sum 'Sr1 Y1 V2' _cell_volume 108.21216187 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 V V1 1 1.88076547 1.88076547 2.19658447 1 V V2 1 1.88076547 1.88076547 5.45139643 1 Y Y3 1 0.00000000 0.00000000 3.82399045 1 [/CIF]
SrV2Y
P4/mmm
123
tetragonal
4/mmm
4,272.246439
false
[CIF] data_Co3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20075230 _cell_length_b 4.20075230 _cell_length_c 4.20075230 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Sb _chemical_formula_sum 'Co3 Sb1' _cell_volume 52.41628352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.45557066 4.45557066 4.45557066 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 1.48519022 1.48519022 1.48519022 1 Sb Sb3 1 2.97038044 2.97038044 2.97038044 1 [/CIF]
Co3Sb
Fm-3m
225
cubic
m-3m
9,458.317556
false
[CIF] data_TlTcGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21677299 _cell_length_b 5.21677299 _cell_length_c 5.21677299 _cell_angle_alpha 133.37929744 _cell_angle_beta 133.37929744 _cell_angle_gamma 68.05910898 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlTcGe2 _chemical_formula_sum 'Tl1 Tc1 Ge2' _cell_volume 73.69635617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 2.06433668 0.00000000 2.16169775 1 Tc Tc2 1 0.00000000 0.00000000 4.32339549 1 Tl Tl3 1 -0.00000000 2.06433668 2.16169775 1 [/CIF]
Ge2TcTl
I-4m2
119
tetragonal
-42m
10,107.245697
false
[CIF] data_ZnSi2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80938747 _cell_length_b 3.78889722 _cell_length_c 5.47804072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.79002286 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSi2Sb _chemical_formula_sum 'Zn1 Si2 Sb1' _cell_volume 79.05911404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 1.86692795 1.89444861 2.73875999 1 Si Si1 1 1.90469373 1.89444861 0.00000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 -0.03776579 0.00000000 2.73875999 1 [/CIF]
SbSi2Zn
P2/m
10
monoclinic
2/m
5,110.44711
false
[CIF] data_AlRe2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91801488 _cell_length_b 4.47391454 _cell_length_c 4.54909480 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRe2Ge _chemical_formula_sum 'Al1 Re2 Ge1' _cell_volume 59.38820161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06935234 1 Ge Ge1 1 1.45900744 2.23695727 1.35115926 1 Re Re2 1 1.45900744 0.00000000 4.39570920 1 Re Re3 1 0.00000000 2.23695727 3.55651621 1 [/CIF]
AlGeRe2
Pmm2
25
orthorhombic
mm2
13,198.477743
false
[CIF] data_FeSbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18797377 _cell_length_b 4.57712312 _cell_length_c 5.75268071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSbCl2 _chemical_formula_sum 'Fe1 Sb1 Cl2' _cell_volume 83.94166983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Cl Cl1 1 1.59398689 0.00000000 2.87634036 1 Fe Fe2 1 1.59398689 2.28856156 0.00000000 1 Sb Sb3 1 0.00000000 2.28856156 2.87634036 1 [/CIF]
Cl2FeSb
Pmmm
47
orthorhombic
mmm
4,916.059269
false
[CIF] data_ZnCdCoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73543581 _cell_length_b 4.73543581 _cell_length_c 4.73543581 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdCoPb _chemical_formula_sum 'Zn1 Cd1 Co1 Pb1' _cell_volume 75.08701902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.34845877 3.34845877 3.34845877 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 5.02268815 5.02268816 5.02268816 1 Zn Zn3 1 1.67422939 1.67422939 1.67422939 1 [/CIF]
CdCoPbZn
F-43m
216
cubic
-43m
9,817.322329
false
[CIF] data_Fe2CuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03016682 _cell_length_b 4.03016682 _cell_length_c 2.72183903 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2CuSi _chemical_formula_sum 'Fe2 Cu1 Si1' _cell_volume 44.20877528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.01508341 2.01508341 0.00000000 1 Fe Fe1 1 2.01508341 0.00000000 1.36091952 1 Fe Fe2 1 0.00000000 2.01508341 1.36091952 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuFe2Si
P4/mmm
123
tetragonal
4/mmm
7,637.019838
false
[CIF] data_LaPtRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09900593 _cell_length_b 4.69549381 _cell_length_c 5.24383126 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.50525014 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPtRh2 _chemical_formula_sum 'La1 Pt1 Rh2' _cell_volume 75.46571573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 1.16172155 0.00000000 2.59308063 1 Rh Rh2 1 0.39977536 2.34774691 3.70449630 1 Rh Rh3 1 1.92366773 2.34774691 1.48166496 1 [/CIF]
LaPtRh2
P2/m
10
monoclinic
2/m
11,877.70844
false
[CIF] data_TiAlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30953582 _cell_length_b 4.30953582 _cell_length_c 5.44533098 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlCu _chemical_formula_sum 'Ti2 Al2 Cu2' _cell_volume 87.58221069 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.00000000 2.72266549 1 Cu Cu2 1 2.15476791 1.24405583 1.36133274 1 Cu Cu3 1 -0.00000000 2.48811166 4.08399823 1 Ti Ti4 1 2.15476791 1.24405583 4.08399823 1 Ti Ti5 1 -0.00000000 2.48811166 1.36133274 1 [/CIF]
Al4Cu4Ti4
P6_3/mmc
194
hexagonal
6/mmm
5,247.227006
false
[CIF] data_Ti7Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88935401 _cell_length_b 5.88935401 _cell_length_c 5.88935401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti7Pb _chemical_formula_sum 'Ti7 Pb1' _cell_volume 144.44016799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.16440216 4.16440216 4.16440216 1 Ti Ti1 1 2.08220108 0.00000000 2.08220108 1 Ti Ti2 1 0.00000000 2.08220108 2.08220108 1 Ti Ti3 1 2.08220108 2.08220108 4.16440216 1 Ti Ti4 1 2.08220108 4.16440216 2.08220108 1 Ti Ti5 1 4.16440216 2.08220108 2.08220108 1 Ti Ti6 1 2.08220108 2.08220108 0.00000000 1 Ti Ti7 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbTi7
Fm-3m
225
cubic
m-3m
6,234.130517
false
[CIF] data_Hg5Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62960899 _cell_length_b 8.72165043 _cell_length_c 8.72165043 _cell_angle_alpha 22.32525617 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg5Bi _chemical_formula_sum 'Hg5 Bi1' _cell_volume 162.66857870 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.81480449 0.00000000 17.11056491 1 Hg Hg1 1 2.81480449 0.00000000 5.64252407 1 Hg Hg2 1 2.81480449 0.00000000 11.46185823 1 Hg Hg3 1 0.00000000 0.00000000 7.59695028 1 Hg Hg4 1 0.00000000 0.00000000 13.31625626 1 Hg Hg5 1 0.00000000 0.00000000 1.91618731 1 [/CIF]
BiHg5
Amm2
38
orthorhombic
mm2
12,371.521232
false
[CIF] data_AlSnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13029927 _cell_length_b 5.13029927 _cell_length_c 5.13029927 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSnBr _chemical_formula_sum 'Al1 Sn1 Br1' _cell_volume 95.48015178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.44150410 5.44150410 5.44150410 1 Sn Sn2 1 3.62766940 3.62766940 3.62766940 1 [/CIF]
AlBrSn
F-43m
216
cubic
-43m
3,923.435375
false
[CIF] data_HfCd2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13655448 _cell_length_b 3.13655448 _cell_length_c 7.72122708 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCd2Rh _chemical_formula_sum 'Hf1 Cd2 Rh1' _cell_volume 75.96123131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.56827724 1.56827724 1.69552533 1 Cd Cd1 1 1.56827724 1.56827724 6.02570175 1 Hf Hf2 1 0.00000000 0.00000000 3.86061354 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2HfRh
P4/mmm
123
tetragonal
4/mmm
11,066.091485
false
[CIF] data_ZrSn2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00792618 _cell_length_b 5.00792618 _cell_length_c 3.66334985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSn2As _chemical_formula_sum 'Zr1 Sn2 As1' _cell_volume 91.87434010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.00000000 2.50396309 1.83167492 1 Sn Sn2 1 2.50396309 0.00000000 1.83167492 1 Zr Zr3 1 2.50396309 2.50396309 0.00000000 1 [/CIF]
AsSn2Zr
P4/mmm
123
tetragonal
4/mmm
7,294.05451
false
[CIF] data_Tc2SbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54577039 _cell_length_b 4.54577039 _cell_length_c 3.18236665 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2SbCl _chemical_formula_sum 'Tc2 Sb1 Cl1' _cell_volume 65.76051496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 2.27288520 2.27288520 0.00000000 1 Tc Tc2 1 2.27288520 0.00000000 1.59118333 1 Tc Tc3 1 0.00000000 2.27288520 1.59118333 1 [/CIF]
ClSbTc2
P4/mmm
123
tetragonal
4/mmm
8,964.855989
false
[CIF] data_HfTaNbVMoC5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43081078 _cell_length_b 5.43081078 _cell_length_c 7.70129241 _cell_angle_alpha 117.87713498 _cell_angle_beta 117.87713498 _cell_angle_gamma 33.56577984 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaNbVMoC5 _chemical_formula_sum 'Hf1 Ta1 Nb1 V1 Mo1 C5' _cell_volume 109.58868228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00182502 0.00000000 2.04205135 1 C C1 1 2.85852071 0.00000000 5.99065417 1 C C2 1 8.42640854 0.00000000 3.39754251 1 C C3 1 3.79644465 0.00000000 0.63747452 1 C C4 1 5.71555282 -0.00000000 4.71746554 1 Hf Hf5 1 4.74009412 -0.00000000 2.69592066 1 Mo Mo6 1 6.65380200 0.00000000 6.64348465 1 Nb Nb7 1 7.53290201 0.00000000 1.31946073 1 Ta Ta8 1 -0.92787080 0.00000000 5.37446669 1 V V9 1 1.90986375 0.00000000 4.14362586 1 [/CIF]
C5HfMoNbTaV
Cm
8
monoclinic
m
9,990.011332
false
[CIF] data_MnCu2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06368752 _cell_length_b 4.06368752 _cell_length_c 4.06368752 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCu2Ru _chemical_formula_sum 'Mn1 Cu2 Ru1' _cell_volume 47.45105982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43673050 1.43673050 1.43673050 1 Cu Cu1 1 4.31019150 4.31019150 4.31019150 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 2.87346100 2.87346100 2.87346100 1 [/CIF]
Cu2MnRu
Fm-3m
225
cubic
m-3m
9,907.021809
false
[CIF] data_Al5Rh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07733718 _cell_length_b 2.87385884 _cell_length_c 9.07409662 _cell_angle_alpha 90.00000000 _cell_angle_beta 111.96258175 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al5Rh7 _chemical_formula_sum 'Al5 Rh7' _cell_volume 171.16661554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.10682315 0.00000000 0.33842785 1 Al Al1 1 -1.37669636 1.43692942 7.48291029 1 Al Al2 1 1.10433254 0.00000000 6.92436990 1 Al Al3 1 4.62799396 0.00000000 4.96807446 1 Al Al4 1 1.07099724 1.43692942 2.68425446 1 Rh Rh5 1 3.32118254 1.43692942 6.66913943 1 Rh Rh6 1 -0.33699139 1.43692942 5.26697797 1 Rh Rh7 1 1.95481863 0.00000000 4.52980171 1 Rh Rh8 1 3.75039815 1.43692942 3.07773464 1 Rh Rh9 1 -0.98866573 0.00000000 2.71250058 1 Rh Rh10 1 2.40646516 0.00000000 1.03176949 1 Rh Rh11 1 4.83287648 1.43692942 0.59969625 1 [/CIF]
Al5Rh7
Pm
6
monoclinic
m
8,297.001787
false
[CIF] data_CaPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85146895 _cell_length_b 4.85146895 _cell_length_c 3.05820403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.51146010 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPd2Pt _chemical_formula_sum 'Ca1 Pd2 Pt1' _cell_volume 69.68384183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.48488474 1.91815147 1.52910202 1 Pd Pd2 1 1.48488474 -1.91815147 1.52910202 1 Pt Pt3 1 2.96976948 -0.00000000 0.00000000 1 [/CIF]
CaPd2Pt
Cmmm
65
orthorhombic
mmm
10,675.71482
false
[CIF] data_AsW3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58867325 _cell_length_b 4.58867325 _cell_length_c 4.58867325 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsW3N _chemical_formula_sum 'As1 W3 N1' _cell_volume 96.61874693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.29433662 2.29433662 2.29433662 1 W W1 1 2.29433662 0.00000000 2.29433662 1 W W2 1 2.29433662 2.29433662 0.00000000 1 W W3 1 0.00000000 2.29433662 2.29433662 1 N N4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsNW3
Pm-3m
221
cubic
m-3m
11,007.071154
false
[CIF] data_Y2TiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40265417 _cell_length_b 3.40265417 _cell_length_c 8.70937681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TiHg _chemical_formula_sum 'Y2 Ti1 Hg1' _cell_volume 100.83764705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70132708 1.70132708 4.66457378 1 Ti Ti1 1 0.00000000 0.00000000 6.30303862 1 Y Y2 1 1.70132708 1.70132708 8.34316885 1 Y Y3 1 0.00000000 0.00000000 2.46266077 1 [/CIF]
HgTiY2
P4mm
99
tetragonal
4mm
7,019.559462
false
[CIF] data_ZrRu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54368850 _cell_length_b 4.54368850 _cell_length_c 4.54368850 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRu2Cl _chemical_formula_sum 'Zr1 Ru2 Cl1' _cell_volume 66.33010000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 1.60643648 1.60643648 1.60643648 1 Ru Ru2 1 4.81930943 4.81930943 4.81930943 1 Zr Zr3 1 3.21287295 3.21287295 3.21287295 1 [/CIF]
ClRu2Zr
Fm-3m
225
cubic
m-3m
8,231.760155
false
[CIF] data_KMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69569852 _cell_length_b 3.69569852 _cell_length_c 10.14439206 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn _chemical_formula_sum 'K2 Mn2' _cell_volume 138.55400934 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 1.84784926 0.00000000 7.09071925 1 K K1 1 0.00000000 1.84784926 3.05367281 1 Mn Mn2 1 1.84784926 0.00000000 0.30061435 1 Mn Mn3 1 0.00000000 1.84784926 9.84377771 1 [/CIF]
K2Mn2
P4/nmm
129
tetragonal
4/mmm
2,254.00947
false
[CIF] data_YOsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56709490 _cell_length_b 6.56709490 _cell_length_c 6.56709490 _cell_angle_alpha 153.85705936 _cell_angle_beta 153.85705936 _cell_angle_gamma 37.30739913 _symmetry_Int_Tables_number 1 _chemical_formula_structural YOsPt _chemical_formula_sum 'Y1 Os1 Pt1' _cell_volume 54.90358347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.31955122 1 Pt Pt1 1 0.00000000 -0.00000000 4.31708910 1 Y Y2 1 0.00000000 0.00000000 8.25183644 1 [/CIF]
OsPtY
I4mm
107
tetragonal
4mm
14,342.608211
false
[CIF] data_Pd3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08300660 _cell_length_b 3.08300660 _cell_length_c 6.86422367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd3Cl _chemical_formula_sum 'Pd3 Cl1' _cell_volume 65.24396340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 1.54150330 1.54150330 5.08964894 1 Pd Pd2 1 0.00000000 0.00000000 3.43211184 1 Pd Pd3 1 1.54150330 1.54150330 1.77457473 1 [/CIF]
ClPd3
P4/mmm
123
tetragonal
4/mmm
9,027.881864
false
[CIF] data_TlSnHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.44411322 _cell_length_b 11.44411322 _cell_length_c 11.44411322 _cell_angle_alpha 16.95100795 _cell_angle_beta 16.95100795 _cell_angle_gamma 16.95100795 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSnHg2 _chemical_formula_sum 'Tl1 Sn1 Hg2' _cell_volume 111.14003689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.53178215 1 Hg Hg1 1 -0.00000000 -0.00000000 25.29970794 1 Sn Sn2 1 -0.00000000 -0.00000000 -0.00000000 1 Tl Tl3 1 -0.00000000 -0.00000000 16.91574505 1 [/CIF]
Hg2SnTl
R-3m
166
trigonal
-3m
10,821.339841
false
[CIF] data_AlNi6Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30644636 _cell_length_b 6.30644636 _cell_length_c 10.31773014 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.45577797 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlNi6Sb _chemical_formula_sum 'Al4 Ni24 Sb4' _cell_volume 386.91777603 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 3.64172239 -2.57125467 0.00000000 1 Al Al1 1 3.64172239 2.57125467 0.00000000 1 Al Al2 1 0.00000000 0.00000000 7.81157619 1 Al Al3 1 0.00000000 0.00000000 2.50615395 1 Ni Ni4 1 3.64172239 -2.62498312 7.79935463 1 Ni Ni5 1 1.78666917 -1.31020826 9.06773280 1 Ni Ni6 1 5.49677561 1.31020826 9.06773280 1 Ni Ni7 1 3.64172239 2.62498312 7.79935463 1 Ni Ni8 1 5.49677561 -1.31020826 9.06773280 1 Ni Ni9 1 1.78666917 1.31020826 9.06773280 1 Ni Ni10 1 0.00000000 0.00000000 5.15886507 1 Ni Ni11 1 5.49798542 1.26292460 6.49263980 1 Ni Ni12 1 5.49798542 -1.26292460 6.49263980 1 Ni Ni13 1 3.64172239 -2.62498312 2.51837551 1 Ni Ni14 1 1.78545936 -1.26292460 3.82509034 1 Ni Ni15 1 5.49798542 1.26292460 3.82509034 1 Ni Ni16 1 3.64172239 2.62498312 2.51837551 1 Ni Ni17 1 5.49798542 -1.26292460 3.82509034 1 Ni Ni18 1 1.78545936 1.26292460 3.82509034 1 Ni Ni19 1 0.00000000 0.00000000 0.00000000 1 Ni Ni20 1 5.49677561 1.31020826 1.24999734 1 Ni Ni21 1 5.49677561 -1.31020826 1.24999734 1 Ni Ni22 1 3.64172239 0.00000000 5.15886507 1 Ni Ni23 1 1.78545936 1.26292460 6.49263980 1 Ni Ni24 1 1.78545936 -1.26292460 6.49263980 1 Ni Ni25 1 3.64172239 0.00000000 0.00000000 1 Ni Ni26 1 1.78666917 1.31020826 1.24999734 1 Ni Ni27 1 1.78666917 -1.31020826 1.24999734 1 Sb Sb28 1 3.64172239 -2.56817925 5.15886507 1 Sb Sb29 1 3.64172239 2.56817925 5.15886507 1 Sb Sb30 1 3.64172239 0.00000000 7.80726864 1 Sb Sb31 1 3.64172239 0.00000000 2.51046150 1 [/CIF]
Al4Ni24Sb4
Cmmm
65
orthorhombic
mmm
8,598.904358
false
[CIF] data_SrMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17888477 _cell_length_b 3.17888477 _cell_length_c 7.54115043 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMoRu2 _chemical_formula_sum 'Sr1 Mo1 Ru2' _cell_volume 76.20565064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.77057522 1 Ru Ru1 1 1.58944238 1.58944238 5.17637076 1 Ru Ru2 1 1.58944238 1.58944238 2.36477967 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoRu2Sr
P4/mmm
123
tetragonal
4/mmm
8,404.96407
false
[CIF] data_Zr3Al3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70464597 _cell_length_b 7.70464597 _cell_length_c 5.32758990 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al3Si _chemical_formula_sum 'Zr6 Al6 Si2' _cell_volume 273.88408310 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 -0.54598427 5.95807381 3.99569243 1 Al Al1 1 -1.03452816 3.22054599 3.99569243 1 Al Al2 1 1.58051243 4.16621847 3.99569243 1 Al Al3 1 4.39830725 0.71434532 1.33189748 1 Al Al4 1 4.88685115 3.45187315 1.33189748 1 Al Al5 1 2.27181056 2.50620066 1.33189748 1 Si Si6 1 3.85232298 2.22413971 3.99569243 1 Si Si7 1 -0.00000000 4.44827942 1.33189748 1 Zr Zr8 1 4.42303974 4.99116415 3.99569243 1 Zr Zr9 1 1.17065115 1.33488270 3.99569243 1 Zr Zr10 1 5.96327806 0.34637228 3.99569243 1 Zr Zr11 1 -0.57071676 1.68125499 1.33189748 1 Zr Zr12 1 2.68167183 5.33753643 1.33189748 1 Zr Zr13 1 -2.11095508 6.32604685 1.33189748 1 [/CIF]
Al6Si2Zr6
P6_3/m
176
hexagonal
6/m
4,645.17765
false
[CIF] data_CaTlCrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80077404 _cell_length_b 4.80077404 _cell_length_c 4.80077404 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTlCrIr _chemical_formula_sum 'Ca1 Tl1 Cr1 Ir1' _cell_volume 78.23819072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 5.09198982 5.09198982 5.09198982 1 Ir Ir2 1 3.39465988 3.39465988 3.39465988 1 Tl Tl3 1 1.69732994 1.69732994 1.69732994 1 [/CIF]
CaCrIrTl
F-43m
216
cubic
-43m
10,371.698586
false
[CIF] data_CuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30356359 _cell_length_b 4.30356359 _cell_length_c 4.30356359 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPb _chemical_formula_sum 'Cu1 Pb1' _cell_volume 56.35983030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 4.56461850 4.56461850 4.56461850 1 [/CIF]
CuPb
F-43m
216
cubic
-43m
7,977.03449
false
[CIF] data_Ca2AlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14647048 _cell_length_b 5.14647048 _cell_length_c 5.14647048 _cell_angle_alpha 123.97873469 _cell_angle_beta 123.97873469 _cell_angle_gamma 83.23656027 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2AlRu _chemical_formula_sum 'Ca2 Al1 Ru1' _cell_volume 89.90242487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.00000000 2.41696476 1.92371523 1 Ca Ca2 1 2.41696476 0.00000000 1.92371523 1 Ru Ru3 1 0.00000000 0.00000000 3.84743045 1 [/CIF]
AlCa2Ru
I4/mmm
139
tetragonal
4/mmm
3,845.728875
false
[CIF] data_ZrHgRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65903307 _cell_length_b 4.65903307 _cell_length_c 4.65903307 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrHgRuW _chemical_formula_sum 'Zr1 Hg1 Ru1 W1' _cell_volume 71.51092281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.94165082 4.94165082 4.94165082 1 Ru Ru1 1 3.29443388 3.29443388 3.29443388 1 W W2 1 1.64721694 1.64721694 1.64721694 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgRuWZr
F-43m
216
cubic
-43m
13,391.978386
false
[CIF] data_ZnSbIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49306465 _cell_length_b 4.49306465 _cell_length_c 4.49306465 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSbIr2 _chemical_formula_sum 'Zn1 Sb1 Ir2' _cell_volume 64.13764420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.76561472 4.76561472 4.76561472 1 Ir Ir1 1 1.58853824 1.58853824 1.58853824 1 Sb Sb2 1 3.17707648 3.17707648 3.17707648 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir2SbZn
Fm-3m
225
cubic
m-3m
14,798.188618
false
[CIF] data_KNaCaIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81175815 _cell_length_b 5.81175815 _cell_length_c 5.81175815 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaCaIn _chemical_formula_sum 'K1 Na1 Ca1 In1' _cell_volume 138.80579651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 4.10953360 4.10953360 4.10953360 1 In In1 1 2.05476680 2.05476680 2.05476680 1 K K2 1 6.16430040 6.16430040 6.16430040 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CaInKNa
F-43m
216
cubic
-43m
2,595.788742
false
[CIF] data_LaHfNb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13086525 _cell_length_b 4.73916502 _cell_length_c 6.25653309 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.82970987 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfNb2 _chemical_formula_sum 'La1 Hf1 Nb2' _cell_volume 90.14130943 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.23254519 2.36958251 2.76746157 1 La La1 1 0.48881866 0.00000000 4.66532942 1 Nb Nb2 1 0.22550956 2.36958251 0.21347641 1 Nb Nb3 1 1.07154277 0.00000000 1.46647117 1 [/CIF]
HfLaNb2
Pm
6
monoclinic
m
9,269.855628
false
[CIF] data_KMn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58944649 _cell_length_b 4.73455173 _cell_length_c 4.90757887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn3 _chemical_formula_sum 'K1 Mn3' _cell_volume 60.16627091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.90552220 1 Mn Mn1 1 1.29472324 0.00000000 2.45655755 1 Mn Mn2 1 1.29472324 2.36727586 4.00967190 1 Mn Mn3 1 0.00000000 2.36727586 1.71512530 1 [/CIF]
KMn3
Pmm2
25
orthorhombic
mm2
5,627.813713
false
[CIF] data_CaTiMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39349869 _cell_length_b 5.39349869 _cell_length_c 5.39349869 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiMo4 _chemical_formula_sum 'Ca1 Ti1 Mo4' _cell_volume 110.94219025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.76815074 4.76815074 2.85940826 1 Mo Mo2 1 4.76815074 2.85940826 4.76815074 1 Mo Mo3 1 2.85940826 4.76815074 4.76815074 1 Mo Mo4 1 2.85940826 2.85940826 2.85940826 1 Ti Ti5 1 5.72066925 5.72066925 5.72066925 1 [/CIF]
CaMo4Ti
F-43m
216
cubic
-43m
7,061.492312
false
[CIF] data_K2OsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78782357 _cell_length_b 5.22361799 _cell_length_c 6.27193696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2OsSe _chemical_formula_sum 'K2 Os1 Se1' _cell_volume 91.33524099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.39391179 2.61180900 1.55843101 1 K K1 1 1.39391179 2.61180900 4.71350595 1 Os Os2 1 0.00000000 0.00000000 3.13596848 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
K2OsSe
Pmmm
47
orthorhombic
mmm
6,315.733273
false
[CIF] data_GaSn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17376683 _cell_length_b 6.17376683 _cell_length_c 6.17376683 _cell_angle_alpha 116.99723577 _cell_angle_beta 116.99723577 _cell_angle_gamma 116.99723577 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSn3 _chemical_formula_sum 'Ga1 Sn3' _cell_volume 103.83432427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 -0.00000000 3.03912779 1.08176055 1 Sn Sn2 1 -2.63196187 -1.51956390 1.08176055 1 Sn Sn3 1 2.63196187 -1.51956390 1.08176055 1 [/CIF]
GaSn3
R-3m
166
trigonal
-3m
6,810.325466
false
[CIF] data_LiVFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74736089 _cell_length_b 3.74736089 _cell_length_c 3.74736089 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVFe _chemical_formula_sum 'Li1 V1 Fe1' _cell_volume 37.21016222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.32489215 1.32489215 1.32489215 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 3.97467645 3.97467645 3.97467645 1 [/CIF]
FeLiV
F-43m
216
cubic
-43m
5,075.198425
false
[CIF] data_Fe3IrPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73727593 _cell_length_b 4.73727593 _cell_length_c 4.73727593 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3IrPb _chemical_formula_sum 'Fe3 Ir1 Pb1' _cell_volume 106.31291955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.36863797 2.36863797 2.36863797 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 2.36863797 0.00000000 2.36863797 1 Fe Fe3 1 2.36863797 2.36863797 0.00000000 1 Fe Fe4 1 0.00000000 2.36863797 2.36863797 1 [/CIF]
Fe3IrPb
Pm-3m
221
cubic
m-3m
8,855.423676
false
[CIF] data_SbPbCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97077931 _cell_length_b 5.97077931 _cell_length_c 5.97077931 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPbCl4 _chemical_formula_sum 'Sb1 Pb1 Cl4' _cell_volume 150.51440292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.27983014 5.27983014 3.16412694 1 Cl Cl1 1 5.27983014 3.16412694 5.27983014 1 Cl Cl2 1 3.16412694 5.27983014 5.27983014 1 Cl Cl3 1 3.16412694 3.16412694 3.16412694 1 Pb Pb4 1 6.33296781 6.33296781 6.33296781 1 Sb Sb5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl4PbSb
F-43m
216
cubic
-43m
5,193.757423
false
[CIF] data_MnAlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45833407 _cell_length_b 5.45833407 _cell_length_c 5.45833407 _cell_angle_alpha 150.71558391 _cell_angle_beta 150.71558391 _cell_angle_gamma 41.89200780 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlCu _chemical_formula_sum 'Mn1 Al1 Cu1' _cell_volume 38.81877588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.19518646 1 Cu Cu1 1 0.00000000 -0.00000000 3.41169144 1 Mn Mn2 1 0.00000000 0.00000000 6.78366212 1 [/CIF]
AlCuMn
I4mm
107
tetragonal
4mm
6,222.537391
false
[CIF] data_CsTbTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46053595 _cell_length_b 5.46053595 _cell_length_c 5.46053595 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbTi2 _chemical_formula_sum 'Cs1 Tb1 Ti2' _cell_volume 115.13061232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Tb Tb1 1 3.86118200 3.86118200 3.86118200 1 Ti Ti2 1 5.79177300 5.79177300 5.79177300 1 Ti Ti3 1 1.93059100 1.93059100 1.93059100 1 [/CIF]
CsTbTi2
Fm-3m
225
cubic
m-3m
5,589.881626
false
[CIF] data_MnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98518300 _cell_length_b 7.98518300 _cell_length_c 7.98518300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnP2O7 _chemical_formula_sum 'Mn4 P8 O28' _cell_volume 509.16040179 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 3.99259150 3.99259150 3.99259150 1 Mn Mn1 1 3.99259150 0.00000000 0.00000000 1 Mn Mn2 1 0.00000000 3.99259150 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 3.99259150 1 P P4 1 4.92110059 3.06408241 7.05667391 1 P P5 1 4.92110059 0.92850909 3.06408241 1 P P6 1 7.05667391 4.92110059 3.06408241 1 P P7 1 7.05667391 7.05667391 7.05667391 1 P P8 1 0.92850909 0.92850909 0.92850909 1 P P9 1 0.92850909 3.06408241 4.92110059 1 P P10 1 3.06408241 4.92110059 0.92850909 1 P P11 1 3.06408241 7.05667391 4.92110059 1 O O12 1 3.99259150 3.99259150 0.00000000 1 O O13 1 3.99259150 0.00000000 3.99259150 1 O O14 1 4.44538332 1.62271695 7.10025703 1 O O15 1 4.44538332 2.36987455 3.10766553 1 O O16 1 4.87751747 3.53979968 5.61530845 1 O O17 1 4.87751747 0.45279182 1.62271695 1 O O18 1 5.61530845 4.87751747 3.53979968 1 O O19 1 5.61530845 7.10025703 7.53239118 1 O O20 1 6.36246605 0.88492597 3.53979968 1 O O21 1 6.36246605 3.10766553 7.53239118 1 O O22 1 7.10025703 4.44538332 1.62271695 1 O O23 1 7.10025703 7.53239118 5.61530845 1 O O24 1 7.53239118 6.36246605 3.10766553 1 O O25 1 7.53239118 5.61530845 7.10025703 1 O O26 1 0.00000000 0.00000000 0.00000000 1 O O27 1 0.00000000 3.99259150 3.99259150 1 O O28 1 0.45279182 1.62271695 4.87751747 1 O O29 1 0.45279182 2.36987455 0.88492597 1 O O30 1 0.88492597 0.45279182 2.36987455 1 O O31 1 0.88492597 3.53979968 6.36246605 1 O O32 1 1.62271695 4.87751747 0.45279182 1 O O33 1 1.62271695 7.10025703 4.44538332 1 O O34 1 2.36987455 0.88492597 0.45279182 1 O O35 1 2.36987455 3.10766553 4.44538332 1 O O36 1 3.10766553 4.44538332 2.36987455 1 O O37 1 3.10766553 7.53239118 6.36246605 1 O O38 1 3.53979968 5.61530845 4.87751747 1 O O39 1 3.53979968 6.36246605 0.88492597 1 [/CIF]
Mn4O28P8
Pa-3
205
cubic
m-3
2,985.828855
false
[CIF] data_AgIr2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42990912 _cell_length_b 4.42990912 _cell_length_c 4.42990912 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgIr2Os _chemical_formula_sum 'Ag1 Ir2 Os1' _cell_volume 61.47088318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 3.13241878 3.13241878 3.13241878 1 Ir Ir2 1 1.56620939 1.56620939 1.56620939 1 Os Os3 1 4.69862817 4.69862817 4.69862817 1 [/CIF]
AgIr2Os
F-43m
216
cubic
-43m
18,437.532109
false
[CIF] data_Sc4MnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49731673 _cell_length_b 5.49731673 _cell_length_c 5.49731673 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4MnAu _chemical_formula_sum 'Sc4 Mn1 Au1' _cell_volume 117.47278960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.83078491 5.83078491 5.83078491 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 4.86370101 4.86370101 2.91067887 1 Sc Sc3 1 4.86370101 2.91067887 4.86370101 1 Sc Sc4 1 2.91067887 4.86370101 4.86370101 1 Sc Sc5 1 2.91067887 2.91067887 2.91067887 1 [/CIF]
AuMnSc4
F-43m
216
cubic
-43m
6,102.703848
false
[CIF] data_Y2OsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89396642 _cell_length_b 4.89396642 _cell_length_c 4.89396642 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2OsPd _chemical_formula_sum 'Y2 Os1 Pd1' _cell_volume 82.88347603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.46055684 3.46055684 3.46055684 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.73027842 1.73027842 1.73027842 1 Y Y3 1 5.19083526 5.19083526 5.19083526 1 [/CIF]
OsPdY2
Fm-3m
225
cubic
m-3m
9,505.660551
false
[CIF] data_LiBeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53817259 _cell_length_b 4.53817259 _cell_length_c 3.17683077 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeCl2 _chemical_formula_sum 'Li1 Be1 Cl2' _cell_volume 65.42686293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.26908630 2.26908630 0.00000000 1 Cl Cl1 1 2.26908630 0.00000000 1.58841539 1 Cl Cl2 1 0.00000000 2.26908630 1.58841539 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BeCl2Li
P4/mmm
123
tetragonal
4/mmm
2,204.493056
false
[CIF] data_CaTaIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17257891 _cell_length_b 5.17257891 _cell_length_c 6.29859155 _cell_angle_alpha 96.87278284 _cell_angle_beta 96.87278284 _cell_angle_gamma 35.41739155 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTaIn2 _chemical_formula_sum 'Ca1 Ta1 In2' _cell_volume 96.88994028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 1.84229511 -0.00000000 4.47373182 1 In In2 1 7.22144693 -0.00000000 1.77496694 1 Ta Ta3 1 4.53187102 0.00000000 3.12434938 1 [/CIF]
CaIn2Ta
C2/m
12
monoclinic
2/m
7,723.625956
false
[CIF] data_HfNbBiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79837008 _cell_length_b 4.79837008 _cell_length_c 4.79837008 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNbBiOs _chemical_formula_sum 'Hf1 Nb1 Bi1 Os1' _cell_volume 78.12071734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.39296002 3.39296002 3.39296002 1 Hf Hf1 1 1.69648001 1.69648001 1.69648001 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 5.08944003 5.08944003 5.08944003 1 [/CIF]
BiHfNbOs
F-43m
216
cubic
-43m
14,254.461485
false
[CIF] data_CaYSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91856279 _cell_length_b 4.91856279 _cell_length_c 4.91856279 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYSi _chemical_formula_sum 'Ca1 Y1 Si1' _cell_volume 84.13944849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73897455 1.73897455 1.73897455 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 3.47794910 3.47794910 3.47794910 1 [/CIF]
CaSiY
F-43m
216
cubic
-43m
3,099.851455
false
[CIF] data_SrPd3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89911774 _cell_length_b 4.89911774 _cell_length_c 4.89911774 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPd3Ru _chemical_formula_sum 'Sr1 Ru1 Pd3' _cell_volume 117.58546225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 2.44955887 2.44955887 2.44955887 1 Pd Pd1 1 2.44955887 0.00000000 2.44955887 1 Pd Pd2 1 2.44955887 2.44955887 0.00000000 1 Pd Pd3 1 0.00000000 2.44955887 2.44955887 1 Sr Sr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd3RuSr
Pm-3m
221
cubic
m-3m
7,173.257669
false
[CIF] data_Ta12Zn17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66295590 _cell_length_b 8.66295590 _cell_length_c 8.66295590 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta12Zn17 _chemical_formula_sum 'Ta12 Zn17' _cell_volume 500.46812202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 1.00437940 2.90530057 -1.00437940 1 Ta Ta1 1 -1.00437940 2.90530057 1.00437940 1 Ta Ta2 1 3.99718052 2.09625935 3.99718052 1 Ta Ta3 1 1.00437940 7.09781927 1.00437940 1 Ta Ta4 1 2.90530057 1.00437940 -1.00437940 1 Ta Ta5 1 2.90530057 -1.00437940 1.00437940 1 Ta Ta6 1 7.09781927 1.00437940 1.00437940 1 Ta Ta7 1 2.09625935 3.99718052 3.99718052 1 Ta Ta8 1 1.00437940 1.00437940 7.09781927 1 Ta Ta9 1 3.99718052 3.99718052 2.09625935 1 Ta Ta10 1 1.00437940 -1.00437940 2.90530057 1 Ta Ta11 1 -1.00437940 1.00437940 2.90530057 1 Zn Zn12 1 -1.34898618 5.64517791 1.34898618 1 Zn Zn13 1 1.34898618 5.64517791 -1.34898618 1 Zn Zn14 1 1.34898618 4.35794193 1.34898618 1 Zn Zn15 1 3.65257374 -0.64361799 3.65257374 1 Zn Zn16 1 5.64517791 -1.34898618 1.34898618 1 Zn Zn17 1 5.64517791 1.34898618 -1.34898618 1 Zn Zn18 1 -0.64361799 3.65257374 3.65257374 1 Zn Zn19 1 4.35794193 1.34898618 1.34898618 1 Zn Zn20 1 3.65257374 3.65257374 -0.64361799 1 Zn Zn21 1 1.34898618 1.34898618 4.35794193 1 Zn Zn22 1 -1.34898618 1.34898618 5.64517791 1 Zn Zn23 1 1.34898618 -1.34898618 5.64517791 1 Zn Zn24 1 3.42192660 3.42192660 -3.42192660 1 Zn Zn25 1 -3.42192660 3.42192660 3.42192660 1 Zn Zn26 1 1.57963332 1.57963332 1.57963332 1 Zn Zn27 1 3.42192660 -3.42192660 3.42192660 1 Zn Zn28 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ta12Zn17
I-43m
217
cubic
-43m
10,892.352172
false
[CIF] data_BeCr2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46526005 _cell_length_b 2.46526005 _cell_length_c 6.84531564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.49404836 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCr2Co _chemical_formula_sum 'Be1 Cr2 Co1' _cell_volume 41.58831141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.00000000 0.00000000 3.42265782 1 Cr Cr2 1 1.72032666 0.00000000 5.18799730 1 Cr Cr3 1 1.72032666 0.00000000 1.65731834 1 [/CIF]
BeCoCr2
Cmmm
65
orthorhombic
mmm
6,865.127578
false
[CIF] data_Ti5ZnO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14114746 _cell_length_b 5.14114746 _cell_length_c 17.88586664 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.41251963 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5ZnO7 _chemical_formula_sum 'Ti10 Zn2 O14' _cell_volume 261.52894783 _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 Ti Ti0 1 1.48541736 -2.05569812 10.21102123 1 Ti Ti1 1 1.48541736 -0.37190777 2.66901219 1 Ti Ti2 1 0.00000000 0.00000000 8.94293332 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ti Ti4 1 1.48541736 0.37190777 15.21685445 1 Ti Ti5 1 1.48541736 2.05569812 7.67484541 1 Ti Ti6 1 1.48541736 2.05569812 1.26808791 1 Ti Ti7 1 1.48541736 -2.05569812 16.61777873 1 Ti Ti8 1 1.48541736 0.37190777 11.61194551 1 Ti Ti9 1 1.48541736 -0.37190777 6.27392113 1 Zn Zn10 1 1.48541736 2.85901612 13.41439998 1 Zn Zn11 1 1.48541736 -2.85901612 4.47146666 1 O O12 1 1.48541736 1.40586934 17.09625607 1 O O13 1 1.48541736 -1.40586934 0.78961057 1 O O14 1 1.48541736 -1.40586934 8.15332275 1 O O15 1 1.48541736 1.40586934 9.73254389 1 O O16 1 1.48541736 -3.13044040 14.79934323 1 O O17 1 1.48541736 3.13044040 3.08652341 1 O O18 1 1.48541736 3.13044040 5.85640991 1 O O19 1 1.48541736 -3.13044040 12.02945673 1 O O20 1 1.48541736 4.03675830 15.84410750 1 O O21 1 1.48541736 -4.03675830 2.04175914 1 O O22 1 1.48541736 -4.03675830 6.90117418 1 O O23 1 1.48541736 4.03675830 10.98469246 1 O O24 1 1.48541736 -0.53855274 13.41439998 1 O O25 1 1.48541736 0.53855274 4.47146666 1 [/CIF]
O14Ti10Zn2
Cmcm
63
orthorhombic
mmm
5,291.686206
false
[CIF] data_Np2AgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88727463 _cell_length_b 4.88727463 _cell_length_c 4.88727463 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np2AgMo _chemical_formula_sum 'Np2 Ag1 Mo1' _cell_volume 82.54394764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.45582504 3.45582503 3.45582504 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Np Np2 1 5.18373755 5.18373755 5.18373755 1 Np Np3 1 1.72791252 1.72791252 1.72791252 1 [/CIF]
AgMoNp2
Fm-3m
225
cubic
m-3m
13,635.890198
false
[CIF] data_V2CrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25617321 _cell_length_b 3.84680872 _cell_length_c 3.87165985 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrP _chemical_formula_sum 'V2 Cr1 P1' _cell_volume 48.49592925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62808661 1.92340436 0.00000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 1.92340436 1.93582993 1 V V3 1 1.62808661 0.00000000 1.93582993 1 [/CIF]
CrPV2
Pmmm
47
orthorhombic
mmm
6,329.508552
false
[CIF] data_Nb2ZnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96121649 _cell_length_b 3.96121649 _cell_length_c 4.15930807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2ZnPd _chemical_formula_sum 'Nb2 Zn1 Pd1' _cell_volume 65.26468486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98060824 2.07965403 1 Nb Nb1 1 1.98060824 0.00000000 2.07965403 1 Pd Pd2 1 1.98060824 1.98060824 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Nb2PdZn
P4/mmm
123
tetragonal
4/mmm
9,098.794547
false
[CIF] data_Y2GaGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02697460 _cell_length_b 6.02697460 _cell_length_c 6.02697460 _cell_angle_alpha 138.90889923 _cell_angle_beta 138.90889923 _cell_angle_gamma 59.51378973 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2GaGe _chemical_formula_sum 'Y2 Ga1 Ge1' _cell_volume 93.63595747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 2.11517836 -0.00000000 2.61612614 1 Y Y2 1 0.00000000 -0.00000000 5.23225227 1 Y Y3 1 0.00000000 2.11517836 2.61612614 1 [/CIF]
GaGeY2
I-4m2
119
tetragonal
-42m
5,677.9747
false
[CIF] data_K2BPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68084476 _cell_length_b 5.68084476 _cell_length_c 5.68084476 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BPb _chemical_formula_sum 'K2 B1 Pb1' _cell_volume 129.63544590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 2.00848192 2.00848192 2.00848192 1 K K2 1 6.02544577 6.02544577 6.02544577 1 Pb Pb3 1 4.01696385 4.01696385 4.01696385 1 [/CIF]
BK2Pb
Fm-3m
225
cubic
m-3m
3,794.211438
false
[CIF] data_YP4Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98207414 _cell_length_b 18.27913421 _cell_length_c 3.89220236 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YP4Pb _chemical_formula_sum 'Y4 P16 Pb4' _cell_volume 567.89335965 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 2.86359376 12.88040819 0.00000000 1 P P1 1 5.11848038 5.39872602 0.00000000 1 P P2 1 1.12744331 3.74084108 0.00000000 1 P P3 1 6.85463083 14.53829313 0.00000000 1 P P4 1 2.85932287 9.39085036 0.00000000 1 P P5 1 5.12275127 8.88828385 0.00000000 1 P P6 1 1.13171420 0.25128326 0.00000000 1 P P7 1 6.85035994 18.02785095 0.00000000 1 P P8 1 2.09765093 16.58028573 0.00000000 1 P P9 1 5.88442321 1.69884848 0.00000000 1 P P10 1 1.89338614 7.44071863 0.00000000 1 P P11 1 6.08868800 10.83841558 0.00000000 1 P P12 1 4.43693170 14.31271874 0.00000000 1 P P13 1 3.54514244 3.96641547 0.00000000 1 P P14 1 7.53617951 5.17315163 0.00000000 1 P P15 1 0.44589463 13.10598258 0.00000000 1 Pb Pb16 1 0.29453558 11.02924645 1.94610118 1 Pb Pb17 1 7.68753856 7.24988776 1.94610118 1 Pb Pb18 1 3.69650149 1.88967935 1.94610118 1 Pb Pb19 1 4.28557265 16.38945486 1.94610118 1 Y Y20 1 0.08713416 16.25466416 1.94610118 1 Y Y21 1 7.89493998 2.02447005 1.94610118 1 Y Y22 1 3.90390291 7.11509706 1.94610118 1 Y Y23 1 4.07817123 11.16403715 1.94610118 1 [/CIF]
P16Pb4Y4
Pbam
55
orthorhombic
mmm
4,912.386365
false
[CIF] data_HfTi2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57379299 _cell_length_b 4.57379299 _cell_length_c 4.57379299 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Os _chemical_formula_sum 'Hf1 Ti2 Os1' _cell_volume 67.65727714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.23416004 3.23416004 3.23416004 1 Os Os1 1 4.85124006 4.85124006 4.85124006 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 1.61708002 1.61708002 1.61708002 1 [/CIF]
HfOsTi2
F-43m
216
cubic
-43m
11,399.279106
false
[CIF] data_CrSnHgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72805914 _cell_length_b 4.72805914 _cell_length_c 4.72805914 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSnHgPt _chemical_formula_sum 'Cr1 Sn1 Hg1 Pt1' _cell_volume 74.73666303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 1.67162134 1.67162134 1.67162134 1 Pt Pt2 1 3.34324268 3.34324268 3.34324268 1 Sn Sn3 1 5.01486402 5.01486402 5.01486402 1 [/CIF]
CrHgPtSn
F-43m
216
cubic
-43m
12,584.135341
false
[CIF] data_LiGaAgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41655367 _cell_length_b 4.41655367 _cell_length_c 4.41655367 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaAgW _chemical_formula_sum 'Li1 Ga1 Ag1 W1' _cell_volume 60.91658370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.68446258 4.68446258 4.68446258 1 Ga Ga1 1 3.12297505 3.12297505 3.12297505 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.56148752 1.56148752 1.56148752 1 [/CIF]
AgGaLiW
F-43m
216
cubic
-43m
10,041.541925
false
[CIF] data_Mg3GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02784547 _cell_length_b 5.02784547 _cell_length_c 5.02784547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3GaC _chemical_formula_sum 'Mg3 Ga1 C1' _cell_volume 127.10006239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.51392273 0.00000000 2.51392273 1 Mg Mg1 1 2.51392273 2.51392273 0.00000000 1 Mg Mg2 1 0.00000000 2.51392273 2.51392273 1 C C3 1 0.00000000 0.00000000 0.00000000 1 Ga Ga4 1 2.51392273 2.51392273 2.51392273 1 [/CIF]
CGaMg3
Pm-3m
221
cubic
m-3m
2,020.456978
false