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_CaYVCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99349940 _cell_length_b 4.99349940 _cell_length_c 4.99349940 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYVCu _chemical_formula_sum 'Ca1 Y1 V1 Cu1' _cell_volume 88.04404947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 5.29640594 5.29640594 5.29640594 1 V V2 1 3.53093729 3.53093729 3.53093729 1 Y Y3 1 1.76546864 1.76546864 1.76546864 1 [/CIF]
CaCuVY
F-43m
216
cubic
-43m
4,591.947902
false
[CIF] data_MgAgIrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57751144 _cell_length_b 4.57751144 _cell_length_c 4.57751144 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAgIrAu _chemical_formula_sum 'Mg1 Ag1 Ir1 Au1' _cell_volume 67.82242550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61839469 1.61839469 1.61839469 1 Au Au1 1 4.85518407 4.85518407 4.85518407 1 Ir Ir2 1 3.23678938 3.23678938 3.23678938 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgAuIrMg
F-43m
216
cubic
-43m
12,764.705423
false
[CIF] data_Ba2AgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65960194 _cell_length_b 5.65960194 _cell_length_c 4.18338029 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AgAs _chemical_formula_sum 'Ba2 Ag1 As1' _cell_volume 133.99824781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.82980097 2.82980097 0.00000000 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Ba Ba2 1 0.00000000 2.82980097 2.09169014 1 Ba Ba3 1 2.82980097 0.00000000 2.09169014 1 [/CIF]
AgAsBa2
P4/mmm
123
tetragonal
4/mmm
5,668.755473
false
[CIF] data_Sc2IrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64979771 _cell_length_b 4.64979771 _cell_length_c 4.64979771 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2IrAu _chemical_formula_sum 'Sc2 Ir1 Au1' _cell_volume 71.08650774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 4.93185524 4.93185524 4.93185524 1 Ir Ir1 1 3.28790349 3.28790349 3.28790349 1 Sc Sc2 1 1.64395175 1.64395175 1.64395174 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuIrSc2
F-43m
216
cubic
-43m
11,191.386973
false
[CIF] data_KTa2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90673467 _cell_length_b 3.90673467 _cell_length_c 5.55105139 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTa2Cu _chemical_formula_sum 'K1 Ta2 Cu1' _cell_volume 84.72334251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.95336734 1.95336734 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 1.95336734 2.77552569 1 Ta Ta3 1 1.95336734 0.00000000 2.77552569 1 [/CIF]
CuKTa2
P4/mmm
123
tetragonal
4/mmm
9,104.774373
false
[CIF] data_CaSi2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19469659 _cell_length_b 3.19469659 _cell_length_c 6.09723640 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2B _chemical_formula_sum 'Ca1 Si2 B1' _cell_volume 62.22892090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 2.48007578 1 Ca Ca1 1 1.59734830 1.59734830 4.48428086 1 Si Si2 1 0.00000000 0.00000000 0.45272901 1 Si Si3 1 1.59734830 1.59734830 1.72876901 1 [/CIF]
BCaSi2
P4mm
99
tetragonal
4mm
2,856.82782
false
[CIF] data_Mg3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44568345 _cell_length_b 5.44568345 _cell_length_c 5.24360200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3O _chemical_formula_sum 'Mg6 O2' _cell_volume 134.66822573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 4.06261786 0.79851329 1.31090050 1 Mg Mg1 1 1.38306559 0.79851329 1.31090050 1 Mg Mg2 1 2.72284173 3.11907363 1.31090050 1 Mg Mg3 1 -1.33977614 3.91758692 3.93270150 1 Mg Mg4 1 1.33977614 3.91758692 3.93270150 1 Mg Mg5 1 -0.00000000 1.59702658 3.93270150 1 O O6 1 2.72284173 1.57203340 3.93270150 1 O O7 1 -0.00000000 3.14406681 1.31090050 1 [/CIF]
Mg6O2
P6_3/mmc
194
hexagonal
6/mmm
2,192.734415
false
[CIF] data_NpPa3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82180206 _cell_length_b 5.82180206 _cell_length_c 5.82180206 _cell_angle_alpha 136.38145074 _cell_angle_beta 136.38145074 _cell_angle_gamma 63.39115453 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpPa3 _chemical_formula_sum 'Np1 Pa3' _cell_volume 92.69283626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.00000000 -0.00000000 4.95349000 1 Pa Pa1 1 2.16290500 0.00000000 2.47674500 1 Pa Pa2 1 0.00000000 2.16290500 2.47674500 1 Pa Pa3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NpPa3
I4/mmm
139
tetragonal
4/mmm
16,662.3456
false
[CIF] data_BaLaBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96756030 _cell_length_b 5.96756030 _cell_length_c 5.96756030 _cell_angle_alpha 122.46876954 _cell_angle_beta 122.46876954 _cell_angle_gamma 85.77463895 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaBi2 _chemical_formula_sum 'Ba1 La1 Bi2' _cell_volume 144.23611668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 2.87175527 -0.00000000 2.18619643 1 Bi Bi2 1 0.00000000 2.87175527 2.18619643 1 La La3 1 0.00000000 -0.00000000 4.37239286 1 [/CIF]
BaBi2La
I4/mmm
139
tetragonal
4/mmm
7,992.000001
false
[CIF] data_TiCoSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67025976 _cell_length_b 3.67025976 _cell_length_c 5.55063913 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCoSb2 _chemical_formula_sum 'Ti1 Co1 Sb2' _cell_volume 74.77158702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.83512988 1.83512988 4.42140945 1 Sb Sb1 1 0.00000000 0.00000000 5.22765171 1 Sb Sb2 1 1.83512988 1.83512988 1.66980843 1 Ti Ti3 1 0.00000000 0.00000000 2.55772818 1 [/CIF]
CoSb2Ti
P4mm
99
tetragonal
4mm
7,779.965545
false
[CIF] data_LiZrInNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60103861 _cell_length_b 4.60103861 _cell_length_c 4.60103861 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrInNi _chemical_formula_sum 'Li1 Zr1 In1 Ni1' _cell_volume 68.87357631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 4.88013840 4.88013840 4.88013840 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 1.62671280 1.62671280 1.62671280 1 Zr Zr3 1 3.25342560 3.25342560 3.25342560 1 [/CIF]
InLiNiZr
F-43m
216
cubic
-43m
6,550.10673
false
[CIF] data_BaCaHfV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33540324 _cell_length_b 5.33540324 _cell_length_c 5.33540324 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaHfV _chemical_formula_sum 'Ba1 Ca1 Hf1 V1' _cell_volume 107.39566369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.88634991 1.88634990 1.88634991 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 3.77269981 3.77269981 3.77269981 1 V V3 1 5.65904972 5.65904972 5.65904972 1 [/CIF]
BaCaHfV
F-43m
216
cubic
-43m
6,290.457908
false
[CIF] data_Be2CrCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74914588 _cell_length_b 2.74914588 _cell_length_c 6.50810557 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CrCd _chemical_formula_sum 'Be2 Cr1 Cd1' _cell_volume 49.18698025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.37457294 1.37457294 0.15394852 1 Be Be1 1 0.00000000 0.00000000 1.22170015 1 Cd Cd2 1 1.37457294 1.37457294 3.11920171 1 Cr Cr3 1 0.00000000 0.00000000 5.26730797 1 [/CIF]
Be2CdCr
P4mm
99
tetragonal
4mm
6,158.836574
false
[CIF] data_OsSe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69250672 _cell_length_b 4.69250672 _cell_length_c 4.69250672 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsSe2Br _chemical_formula_sum 'Os1 Se2 Br1' _cell_volume 73.06337185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.31810332 3.31810332 3.31810332 1 Os Os1 1 1.65905166 1.65905166 1.65905166 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 4.97715498 4.97715498 4.97715498 1 [/CIF]
BrOsSe2
F-43m
216
cubic
-43m
9,728.546214
false
[CIF] data_ScBiRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60543360 _cell_length_b 4.60543360 _cell_length_c 4.60543360 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBiRu2 _chemical_formula_sum 'Sc1 Bi1 Ru2' _cell_volume 69.07113269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.25653333 3.25653333 3.25653333 1 Ru Ru1 1 4.88479999 4.88479999 4.88479999 1 Ru Ru2 1 1.62826667 1.62826667 1.62826666 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiRu2Sc
Fm-3m
225
cubic
m-3m
10,964.530389
false
[CIF] data_Sc2MnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55027318 _cell_length_b 4.55027318 _cell_length_c 4.55027318 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2MnFe _chemical_formula_sum 'Sc2 Mn1 Fe1' _cell_volume 66.61889328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 3.21752902 3.21752902 3.21752902 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 1.60876451 1.60876451 1.60876451 1 Sc Sc3 1 4.82629353 4.82629353 4.82629353 1 [/CIF]
FeMnSc2
Fm-3m
225
cubic
m-3m
5,002.509859
false
[CIF] data_KLi2Ce _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66386026 _cell_length_b 5.66386026 _cell_length_c 5.66386026 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLi2Ce _chemical_formula_sum 'K1 Li2 Ce1' _cell_volume 128.47617325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.00495400 4.00495400 4.00495400 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 2.00247700 2.00247700 2.00247700 1 Li Li3 1 6.00743100 6.00743100 6.00743100 1 [/CIF]
CeKLi2
Fm-3m
225
cubic
m-3m
2,495.746422
false
[CIF] data_Hg4BW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71792283 _cell_length_b 5.71792283 _cell_length_c 5.71792283 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg4BW _chemical_formula_sum 'Hg4 B1 W1' _cell_volume 132.19038647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 5.05402549 5.05402549 3.03233853 1 Hg Hg2 1 5.05402549 3.03233853 5.05402549 1 Hg Hg3 1 3.03233853 5.05402549 5.05402549 1 Hg Hg4 1 3.03233853 3.03233853 3.03233853 1 W W5 1 6.06477302 6.06477302 6.06477302 1 [/CIF]
BHg4W
F-43m
216
cubic
-43m
12,524.176376
false
[CIF] data_Y2TlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02744858 _cell_length_b 5.02744858 _cell_length_c 5.02744858 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TlNi _chemical_formula_sum 'Y2 Tl1 Ni1' _cell_volume 89.85203410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 5.33241447 5.33241447 5.33241447 1 Y Y2 1 3.55494298 3.55494298 3.55494298 1 Y Y3 1 1.77747149 1.77747149 1.77747149 1 [/CIF]
NiTlY2
F-43m
216
cubic
-43m
8,147.978168
false
[CIF] data_BSb2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99856295 _cell_length_b 3.57659027 _cell_length_c 6.27334409 _cell_angle_alpha 90.00000000 _cell_angle_beta 108.01907579 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BSb2Pb _chemical_formula_sum 'B1 Sb2 Pb1' _cell_volume 106.65292815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49001850 0.00000000 4.01304830 1 Pb Pb1 1 2.91462741 1.78829514 1.61767853 1 Sb Sb2 1 3.01027466 0.00000000 5.63841942 1 Sb Sb3 1 0.23009626 1.78829514 3.64500126 1 [/CIF]
BPbSb2
Pm
6
monoclinic
m
7,185.834175
false
[CIF] data_UFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82366511 _cell_length_b 2.82366511 _cell_length_c 3.88409400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UFe _chemical_formula_sum 'U1 Fe1' _cell_volume 30.96821035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 U U1 1 1.41183256 1.41183256 1.94204700 1 [/CIF]
FeU
P4/mmm
123
tetragonal
4/mmm
15,757.743267
false
[CIF] data_ZrTiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00769956 _cell_length_b 4.32542403 _cell_length_c 5.92455934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiCl2 _chemical_formula_sum 'Zr1 Ti1 Cl2' _cell_volume 77.07600471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50384978 0.00000000 2.96227967 1 Ti Ti2 1 1.50384978 2.16271201 0.00000000 1 Zr Zr3 1 0.00000000 2.16271201 2.96227967 1 [/CIF]
Cl2TiZr
Pmmm
47
orthorhombic
mmm
4,524.212479
false
[CIF] data_SrZr2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38019948 _cell_length_b 5.38019948 _cell_length_c 6.76145643 _cell_angle_alpha 95.93285798 _cell_angle_beta 95.93285798 _cell_angle_gamma 35.57812562 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZr2Sn _chemical_formula_sum 'Sr1 Zr2 Sn1' _cell_volume 113.19990133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 4.80311696 0.00000000 3.67228708 1 Sr Sr1 1 7.59770952 0.00000000 1.74547759 1 Zr Zr2 1 9.40091978 0.00000000 6.23753677 1 Zr Zr3 1 1.97811027 0.00000000 5.14845014 1 [/CIF]
SnSrZr2
Cm
8
monoclinic
m
5,703.017844
false
[CIF] data_VCuIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69765458 _cell_length_b 2.69765458 _cell_length_c 6.48845176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCuIr _chemical_formula_sum 'V1 Cu1 Ir1' _cell_volume 40.89256874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.55749161 6.45558016 1 Ir Ir1 1 1.34882728 0.77874581 2.21944111 1 V V2 1 0.00000000 0.00000000 4.30188225 1 [/CIF]
CuIrV
P3m1
156
trigonal
3m
12,454.458603
false
[CIF] data_Y2NiSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98056055 _cell_length_b 5.98056055 _cell_length_c 5.98056055 _cell_angle_alpha 139.75922067 _cell_angle_beta 117.09588581 _cell_angle_gamma 77.36041585 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NiSn2 _chemical_formula_sum 'Y2 Ni1 Sn2' _cell_volume 119.88979602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 2.05727614 1.58503962 -0.00000000 1 Sn Sn2 1 0.00000000 1.53552672 4.66870272 1 Y Y3 1 2.05727614 0.00000000 2.70941029 1 Y Y4 1 -0.00000000 3.12056634 1.95929243 1 [/CIF]
NiSn2Y2
Immm
71
orthorhombic
mmm
6,564.121129
false
[CIF] data_CuOsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15059059 _cell_length_b 4.15059059 _cell_length_c 4.15059059 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuOsSe _chemical_formula_sum 'Cu1 Os1 Se1' _cell_volume 50.56088797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 1.46745537 1.46745537 1.46745537 1 Se Se2 1 2.93491075 2.93491075 2.93491075 1 [/CIF]
CuOsSe
F-43m
216
cubic
-43m
10,927.836694
false
[CIF] data_BiIrPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70338726 _cell_length_b 5.70338726 _cell_length_c 5.70338726 _cell_angle_alpha 149.54016472 _cell_angle_beta 128.92182955 _cell_angle_gamma 60.64336284 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiIrPt2 _chemical_formula_sum 'Bi1 Ir1 Pt2' _cell_volume 72.54805866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 -0.00000000 -0.00000000 4.92318994 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 -0.00000000 2.45888258 2.58588966 1 Pt Pt3 1 1.49824012 0.00000000 2.33730028 1 [/CIF]
BiIrPt2
Immm
71
orthorhombic
mmm
18,113.415948
false
[CIF] data_La2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09649788 _cell_length_b 6.80874673 _cell_length_c 4.66413369 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Re _chemical_formula_sum 'La4 Re2' _cell_volume 193.60590407 _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 La La0 1 2.11511489 1.88962229 0.00000000 1 La La1 1 5.16336383 1.51475108 2.33206684 1 La La2 1 0.93313405 5.29399565 2.33206684 1 La La3 1 3.98138299 4.91912444 0.00000000 1 Re Re4 1 0.00000000 0.00000000 0.00000000 1 Re Re5 1 3.04824894 3.40437337 2.33206684 1 [/CIF]
La4Re2
Pnnm
58
orthorhombic
mmm
7,959.673758
false
[CIF] data_Tl2CoTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77876600 _cell_length_b 4.34648360 _cell_length_c 5.73112893 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.14777743 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CoTe _chemical_formula_sum 'Tl2 Co1 Te1' _cell_volume 111.75590346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 2.38938300 0.00000000 0.00000000 1 Tl Tl2 1 2.60688671 2.17324180 3.70165459 1 Tl Tl3 1 0.19783399 2.17324180 1.67877141 1 [/CIF]
CoTeTl2
P2/m
10
monoclinic
2/m
8,845.336446
false
[CIF] data_KAg2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94855417 _cell_length_b 5.94855417 _cell_length_c 2.79842975 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 121.17374672 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAg2B _chemical_formula_sum 'K1 Ag2 B1' _cell_volume 84.72445901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46067740 -2.59089670 1.39921487 1 Ag Ag1 1 1.46067740 2.59089670 1.39921487 1 B B2 1 0.00000000 0.00000000 0.00000000 1 K K3 1 2.92135481 -0.00000000 0.00000000 1 [/CIF]
Ag2BK
Cmmm
65
orthorhombic
mmm
5,206.466561
false
[CIF] data_BaCo2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47220688 _cell_length_b 4.47220688 _cell_length_c 3.88657148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCo2Au _chemical_formula_sum 'Ba1 Co2 Au1' _cell_volume 77.73389512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.23610344 2.23610344 0.00000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.00000000 2.23610344 1.94328574 1 Co Co3 1 2.23610344 0.00000000 1.94328574 1 [/CIF]
AuBaCo2
P4/mmm
123
tetragonal
4/mmm
9,658.97155
false
[CIF] data_NaBe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72073983 _cell_length_b 4.72073983 _cell_length_c 4.72073983 _cell_angle_alpha 135.87213232 _cell_angle_beta 135.87213232 _cell_angle_gamma 64.17808269 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBe2Ir _chemical_formula_sum 'Na1 Be2 Ir1' _cell_volume 50.30765787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77330326 1.99976097 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 1.77330326 0.00000000 1.99976097 1 Na Na3 1 0.00000000 -0.00000000 3.99952193 1 [/CIF]
Be2IrNa
I-4m2
119
tetragonal
-42m
7,698.418586
false
[CIF] data_ScCuReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40299686 _cell_length_b 4.40299686 _cell_length_c 4.40299686 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuReOs _chemical_formula_sum 'Sc1 Cu1 Re1 Os1' _cell_volume 60.35734539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 4.67008341 4.67008341 4.67008341 1 Os Os1 1 3.11338894 3.11338894 3.11338894 1 Re Re2 1 1.55669447 1.55669447 1.55669447 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuOsReSc
F-43m
216
cubic
-43m
13,341.541169
false
[CIF] data_NaMgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05709653 _cell_length_b 5.05709653 _cell_length_c 3.47446083 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgCl2 _chemical_formula_sum 'Na1 Mg1 Cl2' _cell_volume 88.85664411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 2.52854826 1.73723042 1 Cl Cl1 1 2.52854826 0.00000000 1.73723042 1 Mg Mg2 1 2.52854826 2.52854826 0.00000000 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2MgNa
P4/mmm
123
tetragonal
4/mmm
2,208.917488
false
[CIF] data_Cu2PBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49386365 _cell_length_b 4.49386365 _cell_length_c 4.49386365 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2PBr _chemical_formula_sum 'Cu2 P1 Br1' _cell_volume 64.17186711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.17764146 3.17764146 3.17764146 1 Cu Cu1 1 1.58882073 1.58882073 1.58882073 1 Cu Cu2 1 4.76646219 4.76646219 4.76646219 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrCu2P
Fm-3m
225
cubic
m-3m
6,157.808776
false
[CIF] data_BeB3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08527513 _cell_length_b 4.08527513 _cell_length_c 4.08527513 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeB3Os _chemical_formula_sum 'Be1 B3 Os1' _cell_volume 68.18108852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 2.04263756 0.00000000 2.04263756 1 B B2 1 2.04263756 2.04263756 0.00000000 1 B B3 1 0.00000000 2.04263756 2.04263756 1 Os Os4 1 2.04263756 2.04263756 2.04263756 1 [/CIF]
B3BeOs
Pm-3m
221
cubic
m-3m
5,642.41051
false
[CIF] data_SmNbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76841071 _cell_length_b 4.76841071 _cell_length_c 4.76841071 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmNbPd2 _chemical_formula_sum 'Sm1 Nb1 Pd2' _cell_volume 76.66655788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 5.05766332 5.05766332 5.05766332 1 Pd Pd2 1 1.68588777 1.68588777 1.68588777 1 Sm Sm3 1 3.37177555 3.37177555 3.37177555 1 [/CIF]
NbPd2Sm
Fm-3m
225
cubic
m-3m
9,878.915703
false
[CIF] data_TaNiMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98106743 _cell_length_b 4.98106743 _cell_length_c 4.98106743 _cell_angle_alpha 134.64687419 _cell_angle_beta 134.64687419 _cell_angle_gamma 66.07937516 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNiMo2 _chemical_formula_sum 'Ta1 Ni1 Mo2' _cell_volume 61.59372153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92034416 2.08779725 1 Mo Mo1 1 1.92034416 -0.00000000 2.08779725 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 4.17559449 1 [/CIF]
Mo2NiTa
I4/mmm
139
tetragonal
4/mmm
11,634.698267
false
[CIF] data_Ce2HfRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23506284 _cell_length_b 5.23506284 _cell_length_c 5.23506284 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2HfRh _chemical_formula_sum 'Ce2 Hf1 Rh1' _cell_volume 101.44968433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 5.55262265 5.55262265 5.55262265 1 Ce Ce1 1 1.85087422 1.85087422 1.85087422 1 Hf Hf2 1 3.70174844 3.70174843 3.70174844 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ce2HfRh
Fm-3m
225
cubic
m-3m
9,192.777787
false
[CIF] data_NaZnAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24455697 _cell_length_b 5.24455697 _cell_length_c 2.97452626 _cell_angle_alpha 93.13898324 _cell_angle_beta 93.13898324 _cell_angle_gamma 108.92579474 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnAs2 _chemical_formula_sum 'Na1 Zn1 As2' _cell_volume 77.04825677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.38403063 -2.13385108 1.48064818 1 As As1 1 1.38403063 2.13385108 1.48064818 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 3.04829398 -0.00000000 0.00000000 1 [/CIF]
As2NaZn
C2/m
12
monoclinic
2/m
5,133.950569
false
[CIF] data_CaPBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13217165 _cell_length_b 4.13217165 _cell_length_c 7.20549653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPBr2 _chemical_formula_sum 'Ca1 P1 Br2' _cell_volume 123.03271871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.06608583 2.06608583 6.96354496 1 Br Br1 1 0.00000000 0.00000000 2.22975402 1 Ca Ca2 1 2.06608583 2.06608583 4.27315271 1 P P3 1 0.00000000 0.00000000 4.54728957 1 [/CIF]
Br2CaP
P4mm
99
tetragonal
4mm
3,115.851277
false
[CIF] data_Be4Tl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78142994 _cell_length_b 7.78142994 _cell_length_c 7.16669235 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be4Tl5 _chemical_formula_sum 'Be8 Tl10' _cell_volume 375.80990016 _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 Be Be0 1 0.00000000 0.00000000 3.58334617 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Be Be2 1 1.46867253 2.54381545 5.37501926 1 Be Be3 1 4.84408487 0.00000000 5.37501926 1 Be Be4 1 -2.42204244 4.19510056 5.37501926 1 Be Be5 1 2.42204244 4.19510056 1.79167309 1 Be Be6 1 2.93734507 0.00000000 1.79167309 1 Be Be7 1 -1.46867253 2.54381545 1.79167309 1 Tl Tl8 1 2.83625706 4.91254133 5.37501926 1 Tl Tl9 1 2.10891583 0.00000000 5.37501926 1 Tl Tl10 1 -1.05445791 1.82637468 5.37501926 1 Tl Tl11 1 1.05445791 1.82637468 1.79167309 1 Tl Tl12 1 5.67251411 0.00000000 1.79167309 1 Tl Tl13 1 -2.83625706 4.91254133 1.79167309 1 Tl Tl14 1 -0.00000000 4.49261067 3.58334617 1 Tl Tl15 1 3.89071497 2.24630534 0.00000000 1 Tl Tl16 1 3.89071497 2.24630534 3.58334617 1 Tl Tl17 1 -0.00000000 4.49261067 0.00000000 1 [/CIF]
Be8Tl10
P6_3/mcm
193
hexagonal
6/mmm
9,349.368344
false
[CIF] data_CoSiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86930894 _cell_length_b 5.86930894 _cell_length_c 5.86930894 _cell_angle_alpha 153.23717310 _cell_angle_beta 153.23717310 _cell_angle_gamma 38.20931778 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSiGe _chemical_formula_sum 'Co1 Si1 Ge1' _cell_volume 40.93219555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 -0.00000000 0.00000000 0.12796780 1 Ge Ge1 1 0.00000000 -0.00000000 3.90649301 1 Si Si2 1 0.00000000 0.00000000 7.05762102 1 [/CIF]
CoGeSi
I4mm
107
tetragonal
4mm
6,477.040793
false
[CIF] data_Ca2TlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10788331 _cell_length_b 5.10788331 _cell_length_c 4.11294321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TlAs _chemical_formula_sum 'Ca2 Tl1 As1' _cell_volume 107.30862928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 0.00000000 2.55394166 2.05647161 1 Ca Ca2 1 2.55394166 0.00000000 2.05647161 1 Tl Tl3 1 2.55394166 2.55394166 0.00000000 1 [/CIF]
AsCa2Tl
P4/mmm
123
tetragonal
4/mmm
5,562.449836
false
[CIF] data_ScZnAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66899320 _cell_length_b 4.66899320 _cell_length_c 4.66899320 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnAg2 _chemical_formula_sum 'Sc1 Zn1 Ag2' _cell_volume 71.97053403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.30147675 3.30147675 3.30147675 1 Ag Ag1 1 4.95221513 4.95221513 4.95221513 1 Sc Sc2 1 0.00000000 -0.00000000 0.00000000 1 Zn Zn3 1 1.65073838 1.65073838 1.65073837 1 [/CIF]
Ag2ScZn
F-43m
216
cubic
-43m
7,523.298526
false
[CIF] data_CoAgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79059427 _cell_length_b 3.79059427 _cell_length_c 3.79059427 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAgO3 _chemical_formula_sum 'Co1 Ag1 O3' _cell_volume 54.46555148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89529714 1.89529714 1.89529714 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 0.00000000 1.89529714 1 O O3 1 0.00000000 1.89529714 0.00000000 1 O O4 1 1.89529714 0.00000000 0.00000000 1 [/CIF]
AgCoO3
Pm-3m
221
cubic
m-3m
6,548.78376
false
[CIF] data_ScCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95250988 _cell_length_b 3.95250988 _cell_length_c 3.95250988 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCo _chemical_formula_sum 'Sc1 Co1' _cell_volume 43.66202714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.39742327 1.39742327 1.39742327 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoSc
F-43m
216
cubic
-43m
3,951.07447
false
[CIF] data_Sr2Al2SiO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32788100 _cell_length_b 7.91256700 _cell_length_c 7.92719814 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.06525934 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Al2SiO7 _chemical_formula_sum 'Sr4 Al4 Si2 O14' _cell_volume 334.18838266 _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 Sr Sr0 1 2.59338462 6.64698356 0.62104008 1 Sr Sr1 1 2.72546738 2.69070006 7.30615292 1 Sr Sr2 1 2.60831468 1.30322352 3.18793652 1 Sr Sr3 1 2.71053732 5.25950702 4.73925648 1 Al Al4 1 -0.00196458 3.95523113 1.98211534 1 Al Al5 1 5.32081658 7.91151463 5.94507766 1 Al Al6 1 0.17191441 5.08077005 7.07299832 1 Al Al7 1 5.14693759 1.12448655 0.85419468 1 Si Si8 1 0.20754022 2.83603809 4.81986018 1 Si Si9 1 5.11131178 6.79232159 3.10733282 1 O O10 1 4.46124078 7.85452041 2.01765294 1 O O11 1 0.85761122 3.89823691 5.90954006 1 O O12 1 3.77157179 5.07316607 7.03342577 1 O O13 1 1.54728021 1.11688257 0.89376723 1 O O14 1 3.91915046 2.83351398 4.79131436 1 O O15 1 1.39970154 6.78979748 3.13587864 1 O O16 1 0.98530043 4.61083478 0.67410471 1 O O17 1 4.33355157 0.65455128 7.25308829 1 O O18 1 0.92492504 3.27387207 3.37768974 1 O O19 1 4.39392696 7.23015557 4.54950326 1 O O20 1 4.41190206 5.33219186 2.70750899 1 O O21 1 0.90694994 1.37590836 5.21968401 1 O O22 1 4.32391825 2.63132416 1.37363986 1 O O23 1 0.99493375 6.58760766 6.55355314 1 [/CIF]
Al4O14Si2Sr4
P2_1
4
monoclinic
2
3,669.853094
false
[CIF] data_TaAsP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51603272 _cell_length_b 3.66965731 _cell_length_c 5.15298580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAsP2 _chemical_formula_sum 'Ta1 As1 P2' _cell_volume 66.48709583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.75801636 0.00000000 2.57649290 1 P P1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.00000000 1.83482865 2.57649290 1 Ta Ta3 1 1.75801636 1.83482865 0.00000000 1 [/CIF]
AsP2Ta
Pmmm
47
orthorhombic
mmm
7,937.593673
false
[CIF] data_LiTlSnPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40997790 _cell_length_b 5.40997790 _cell_length_c 5.40997790 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTlSnPb _chemical_formula_sum 'Li1 Tl1 Sn1 Pb1' _cell_volume 111.96221338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 3.82543206 3.82543206 3.82543206 1 Sn Sn2 1 1.91271603 1.91271603 1.91271603 1 Tl Tl3 1 5.73814809 5.73814809 5.73814809 1 [/CIF]
LiPbSnTl
F-43m
216
cubic
-43m
7,967.853762
false
[CIF] data_MnCuAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22634037 _cell_length_b 3.22634037 _cell_length_c 6.04984121 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCuAu2 _chemical_formula_sum 'Mn1 Cu1 Au2' _cell_volume 62.97444362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 1.61317018 1.61317018 1.55161796 1 Au Au1 1 1.61317018 1.61317018 4.49822325 1 Cu Cu2 1 0.00000000 0.00000000 3.02492061 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2CuMn
P4/mmm
123
tetragonal
4/mmm
13,513.861629
false
[CIF] data_PdPbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63253228 _cell_length_b 4.63253228 _cell_length_c 4.63253228 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdPbW2 _chemical_formula_sum 'Pd1 Pb1 W2' _cell_volume 70.29757845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 3.27569499 3.27569499 3.27569499 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 4.91354248 4.91354249 4.91354249 1 W W3 1 1.63784749 1.63784749 1.63784750 1 [/CIF]
PbPdW2
Fm-3m
225
cubic
m-3m
16,093.374636
false
[CIF] data_Zr3TiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79109242 _cell_length_b 4.79109242 _cell_length_c 4.79109242 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3TiIr _chemical_formula_sum 'Zr3 Ti1 Ir1' _cell_volume 109.97744993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.39554621 2.39554621 2.39554621 1 Zr Zr1 1 0.00000000 2.39554621 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 2.39554621 1 Zr Zr3 1 2.39554621 0.00000000 0.00000000 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrTiZr3
Pm-3m
221
cubic
m-3m
7,757.153028
false
[CIF] data_KSb3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89508382 _cell_length_b 5.89508382 _cell_length_c 5.89508382 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSb3Se _chemical_formula_sum 'K1 Sb3 Se1' _cell_volume 204.86603099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 2.94754191 0.00000000 1 Sb Sb1 1 0.00000000 0.00000000 2.94754191 1 Sb Sb2 1 2.94754191 0.00000000 0.00000000 1 K K3 1 0.00000000 0.00000000 0.00000000 1 Se Se4 1 2.94754191 2.94754191 2.94754191 1 [/CIF]
KSb3Se
Pm-3m
221
cubic
m-3m
3,917.69258
false
[CIF] data_NbCoAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20090702 _cell_length_b 5.20090702 _cell_length_c 2.73649554 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.40426057 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoAg2 _chemical_formula_sum 'Nb1 Co1 Ag2' _cell_volume 65.10954545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.33146061 -2.23373478 1.36824777 1 Ag Ag1 1 1.33146062 2.23373479 1.36824777 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 2.66292123 0.00000000 0.00000000 1 [/CIF]
Ag2CoNb
Cmmm
65
orthorhombic
mmm
9,374.574223
false
[CIF] data_TeRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96884590 _cell_length_b 4.96884590 _cell_length_c 4.96884590 _cell_angle_alpha 135.75107687 _cell_angle_beta 130.50998550 _cell_angle_gamma 68.53728891 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeRuRh2 _chemical_formula_sum 'Te1 Ru1 Rh2' _cell_volume 63.92968646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87136573 -0.00000000 2.20134196 1 Rh Rh1 1 -0.00000000 2.07986250 1.90494491 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.00000000 0.00000000 4.10628687 1 [/CIF]
Rh2RuTe
Immm
71
orthorhombic
mmm
11,285.409239
false
[CIF] data_InRe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88418291 _cell_length_b 2.88418291 _cell_length_c 7.74996025 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InRe2Rh _chemical_formula_sum 'In1 Re2 Rh1' _cell_volume 64.46813005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.44209146 1.44209146 5.76966041 1 Re Re1 1 0.00000000 0.00000000 0.19590187 1 Re Re2 1 1.44209146 1.44209146 1.90871911 1 Rh Rh3 1 0.00000000 0.00000000 3.75065891 1 [/CIF]
InRe2Rh
P4mm
99
tetragonal
4mm
15,200.522095
false
[CIF] data_LaZrCr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59013229 _cell_length_b 4.59013229 _cell_length_c 4.59013229 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZrCr3 _chemical_formula_sum 'La1 Zr1 Cr3' _cell_volume 96.71094054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 2.29506614 0.00000000 2.29506614 1 Cr Cr1 1 2.29506614 2.29506614 0.00000000 1 Cr Cr2 1 0.00000000 2.29506614 2.29506614 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 La La4 1 2.29506614 2.29506614 2.29506614 1 [/CIF]
Cr3LaZr
Pm-3m
221
cubic
m-3m
6,629.690889
false
[CIF] data_Fe2PtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68959141 _cell_length_b 8.68959141 _cell_length_c 8.68959141 _cell_angle_alpha 17.86879859 _cell_angle_beta 17.86879859 _cell_angle_gamma 17.86879859 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2PtW _chemical_formula_sum 'Fe2 Pt1 W1' _cell_volume 53.93283699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 -0.00000000 0.00000000 19.20729052 1 Fe Fe1 1 -0.00000000 -0.00000000 6.43888673 1 Pt Pt2 1 -0.00000000 -0.00000000 12.82308862 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2PtW
R-3m
166
trigonal
-3m
15,105.523062
false
[CIF] data_SrCoBiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47512479 _cell_length_b 5.47512479 _cell_length_c 5.47512479 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCoBiPb _chemical_formula_sum 'Sr1 Co1 Bi1 Pb1' _cell_volume 116.05585880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.87149787 3.87149787 3.87149787 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 5.80724681 5.80724681 5.80724681 1 Sr Sr3 1 1.93574894 1.93574894 1.93574894 1 [/CIF]
BiCoPbSr
F-43m
216
cubic
-43m
8,051.649682
false
[CIF] data_SrLaCrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97444409 _cell_length_b 4.97444409 _cell_length_c 4.97444409 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaCrRh _chemical_formula_sum 'Sr1 La1 Cr1 Rh1' _cell_volume 87.03995637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 3.51746315 3.51746315 3.51746315 1 Rh Rh2 1 1.75873158 1.75873158 1.75873157 1 Sr Sr3 1 5.27619472 5.27619472 5.27619472 1 [/CIF]
CrLaRhSr
F-43m
216
cubic
-43m
7,276.825233
false
[CIF] data_TaInOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50402198 _cell_length_b 4.50402198 _cell_length_c 3.26064133 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaInOs2 _chemical_formula_sum 'Ta1 In1 Os2' _cell_volume 66.14606779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.00000000 2.25201099 1.63032066 1 Os Os2 1 2.25201099 0.00000000 1.63032066 1 Ta Ta3 1 2.25201099 2.25201099 0.00000000 1 [/CIF]
InOs2Ta
P4/mmm
123
tetragonal
4/mmm
16,976.058127
false
[CIF] data_ZrTi2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59356139 _cell_length_b 4.78342727 _cell_length_c 5.51029603 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTi2Al _chemical_formula_sum 'Zr2 Ti4 Al2' _cell_volume 147.43565213 _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 4.19517104 2.39171363 1.09427900 1 Al Al1 1 1.39839035 2.39171363 4.41601703 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 2.79678069 0.00000000 0.00000000 1 Ti Ti4 1 4.19517104 2.39171363 3.95324347 1 Ti Ti5 1 1.39839035 2.39171363 1.55705256 1 Zr Zr6 1 4.19517104 0.00000000 2.63893945 1 Zr Zr7 1 1.39839035 0.00000000 2.87135658 1 [/CIF]
Al2Ti4Zr2
Pmma
51
orthorhombic
mmm
4,819.118803
false
[CIF] data_BaCd2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63493409 _cell_length_b 5.63493409 _cell_length_c 5.99920302 _cell_angle_alpha 108.55817637 _cell_angle_beta 108.55817637 _cell_angle_gamma 49.16982535 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCd2Pb _chemical_formula_sum 'Ba1 Cd2 Pb1' _cell_volume 135.01779173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Cd Cd1 1 0.93939149 0.00000000 3.72791742 1 Cd Cd2 1 7.20911730 -0.00000000 1.89184309 1 Pb Pb3 1 4.07425440 -0.00000000 2.80988025 1 [/CIF]
BaCd2Pb
C2/m
12
monoclinic
2/m
7,002.234631
false
[CIF] data_U2NiGe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41711000 _cell_length_b 7.50476600 _cell_length_c 6.73304100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2NiGe2Pd _chemical_formula_sum 'U4 Ni2 Ge4 Pd2' _cell_volume 223.19611410 _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 U U0 1 0.00000000 7.17842876 3.42476130 1 U U1 1 0.00000000 0.32633724 0.05824080 1 U U2 1 2.20855500 4.00258439 3.29484728 1 U U3 1 2.20855500 3.50218161 6.66136778 1 Ni Ni4 1 0.00000000 2.43972438 2.09217803 1 Ni Ni5 1 0.00000000 5.06504162 5.45869853 1 Ge Ge6 1 0.00000000 2.63453309 4.74409396 1 Ge Ge7 1 0.00000000 4.87023291 1.37757346 1 Ge Ge8 1 2.20855500 1.28811804 1.93687371 1 Ge Ge9 1 2.20855500 6.21664796 5.30339421 1 Pd Pd10 1 2.20855500 1.24290182 4.70636873 1 Pd Pd11 1 2.20855500 6.26186418 1.33984823 1 [/CIF]
Ge4Ni2Pd2U4
Pmc2_1
26
orthorhombic
mm2
11,702.112109
false
[CIF] data_ZrNb2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98941524 _cell_length_b 5.98941524 _cell_length_c 3.22515462 _cell_angle_alpha 105.14949838 _cell_angle_beta 105.14949838 _cell_angle_gamma 124.38938262 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNb2Br _chemical_formula_sum 'Zr1 Nb2 Br1' _cell_volume 79.08399539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.49349249 2.64893197 1.33573706 1 Nb Nb2 1 0.49349249 -2.64893197 1.33573706 1 Zr Zr3 1 2.79387413 0.00000000 0.00000000 1 [/CIF]
BrNb2Zr
C2/m
12
monoclinic
2/m
7,494.741174
false
[CIF] data_TlH4NCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.20982561 _cell_length_b 9.20982561 _cell_length_c 9.20982561 _cell_angle_alpha 135.29045791 _cell_angle_beta 135.29045791 _cell_angle_gamma 65.07922706 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlH4NCl4 _chemical_formula_sum 'Tl2 H8 N2 Cl8' _cell_volume 381.06314350 _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 Cl Cl0 1 1.70299900 1.13722464 9.15444764 1 Cl Cl1 1 1.79987000 2.36564436 1.39038264 1 Cl Cl2 1 2.36564436 1.70299900 5.27241514 1 Cl Cl3 1 1.13722464 1.79987000 -2.49164986 1 Cl Cl4 1 -1.70299900 2.36564436 10.25571486 1 Cl Cl5 1 5.20586800 1.13722464 2.49164986 1 Cl Cl6 1 4.64009364 1.79987000 -1.39038264 1 Cl Cl7 1 -1.13722464 1.70299900 6.37368236 1 H H8 1 -0.23126000 4.31357364 4.48327264 1 H H9 1 0.23126000 2.69216436 4.48327264 1 H H10 1 6.19503336 -0.23126000 0.60124014 1 H H11 1 0.81070464 0.23126000 0.60124014 1 H H12 1 3.73412900 2.69216436 7.16282486 1 H H13 1 3.27160900 -2.69216436 7.16282486 1 H H14 1 0.81070464 3.73412900 3.28079236 1 H H15 1 -0.81070464 3.27160900 3.28079236 1 N N16 1 0.00000000 0.00000000 0.00000000 1 N N17 1 0.00000000 3.50286900 3.88203250 1 Tl Tl18 1 0.00000000 -0.00000000 7.76406500 1 Tl Tl19 1 3.50286900 0.00000000 3.88203250 1 [/CIF]
Cl8H8N2Tl2
I4_1/a
88
tetragonal
4/m
3,174.405073
false
[CIF] data_Ti2GeC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08644789 _cell_length_b 3.08644789 _cell_length_c 13.01233500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GeC _chemical_formula_sum 'Ti4 Ge2 C2' _cell_volume 107.35042402 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 6.50616750 1 C C1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 1.54322394 0.89098076 9.75925125 1 Ge Ge3 1 0.00000000 1.78196152 3.25308375 1 Ti Ti4 1 -0.00000000 1.78196152 7.66538750 1 Ti Ti5 1 -0.00000000 1.78196152 11.85311500 1 Ti Ti6 1 1.54322394 0.89098076 1.15922000 1 Ti Ti7 1 1.54322394 0.89098076 5.34694750 1 [/CIF]
C2Ge2Ti4
P6_3/mmc
194
hexagonal
6/mmm
5,580.522332
false
[CIF] data_YZnPbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05090919 _cell_length_b 5.05090919 _cell_length_c 5.05090919 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZnPbAu _chemical_formula_sum 'Y1 Zn1 Pb1 Au1' _cell_volume 91.11579812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 3.57153214 3.57153214 3.57153214 1 Pb Pb1 1 1.78576607 1.78576607 1.78576607 1 Y Y2 1 5.35729821 5.35729821 5.35729821 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuPbYZn
F-43m
216
cubic
-43m
10,177.51123
false
[CIF] data_FeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47000000 _cell_length_b 4.03349320 _cell_length_c 8.55633095 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCu _chemical_formula_sum 'Fe4 Cu4' _cell_volume 85.24439978 _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 Cu Cu0 1 1.23500000 2.01674660 0.00000000 1 Cu Cu1 1 0.00000000 2.01674660 2.13908095 1 Cu Cu2 1 1.23500000 0.00000000 5.70422095 1 Cu Cu3 1 1.23500000 0.00000000 1.42605095 1 Fe Fe4 1 0.00000000 2.01674660 6.41725095 1 Fe Fe5 1 1.23500000 2.01674660 4.27816095 1 Fe Fe6 1 0.00000000 0.00000000 7.84330095 1 Fe Fe7 1 0.00000000 0.00000000 3.56514095 1 [/CIF]
Cu4Fe4
Pmm2
25
orthorhombic
mm2
9,302.824359
false
[CIF] data_InGa2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13168681 _cell_length_b 4.13168681 _cell_length_c 4.35173563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InGa2Pd _chemical_formula_sum 'In1 Ga2 Pd1' _cell_volume 74.28776480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06584340 2.17586782 1 Ga Ga1 1 2.06584340 0.00000000 2.17586782 1 In In2 1 2.06584340 2.06584340 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2InPd
P4/mmm
123
tetragonal
4/mmm
8,062.294973
false
[CIF] data_Zr2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95050181 _cell_length_b 2.95050181 _cell_length_c 9.07910093 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.28341409 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2ZnOs _chemical_formula_sum 'Zr2 Zn1 Os1' _cell_volume 74.60347073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 1.70741901 0.00000000 4.48044833 1 Zn Zn1 1 0.00000000 0.00000000 2.49635509 1 Zr Zr2 1 1.70741901 0.00000000 0.13115497 1 Zr Zr3 1 0.00000000 0.00000000 6.51069300 1 [/CIF]
OsZnZr2
Cmm2
35
orthorhombic
mm2
9,750.38313
false
[CIF] data_TlCdInMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08880958 _cell_length_b 5.08880958 _cell_length_c 5.08880958 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCdInMo _chemical_formula_sum 'Tl1 Cd1 In1 Mo1' _cell_volume 93.18233776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.39749764 5.39749764 5.39749764 1 In In1 1 1.79916588 1.79916588 1.79916588 1 Mo Mo2 1 0.00000000 -0.00000000 0.00000000 1 Tl Tl3 1 3.59833176 3.59833176 3.59833176 1 [/CIF]
CdInMoTl
F-43m
216
cubic
-43m
9,401.507149
false
[CIF] data_Be2CoTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86440168 _cell_length_b 3.86440168 _cell_length_c 3.86440168 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoTc _chemical_formula_sum 'Be2 Co1 Tc1' _cell_volume 40.80672933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.36627231 1.36627232 1.36627232 1 Be Be1 1 4.09881695 4.09881695 4.09881695 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 2.73254463 2.73254463 2.73254463 1 [/CIF]
Be2CoTc
Fm-3m
225
cubic
m-3m
7,156.384425
false
[CIF] data_NaTaInHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98194092 _cell_length_b 4.98194092 _cell_length_c 4.98194092 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaInHg _chemical_formula_sum 'Na1 Ta1 In1 Hg1' _cell_volume 87.43407542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 3.52276421 3.52276421 3.52276421 1 In In1 1 1.76138211 1.76138210 1.76138210 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 5.28414632 5.28414632 5.28414632 1 [/CIF]
HgInNaTa
F-43m
216
cubic
-43m
9,863.359743
false
[CIF] data_KGaTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64493611 _cell_length_b 3.64493611 _cell_length_c 9.09880997 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGaTe2 _chemical_formula_sum 'K1 Ga1 Te2' _cell_volume 120.88277892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.54940498 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 1.82246806 1.82246806 2.55011474 1 Te Te3 1 1.82246806 1.82246806 6.54869523 1 [/CIF]
GaKTe2
P4/mmm
123
tetragonal
4/mmm
5,000.477281
false
[CIF] data_SrHfTaCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85970253 _cell_length_b 4.85970253 _cell_length_c 4.85970253 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfTaCr _chemical_formula_sum 'Sr1 Hf1 Ta1 Cr1' _cell_volume 81.15477155 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 5.15449291 5.15449292 5.15449292 1 Sr Sr2 1 3.43632861 3.43632861 3.43632861 1 Ta Ta3 1 1.71816430 1.71816430 1.71816430 1 [/CIF]
CrHfSrTa
F-43m
216
cubic
-43m
10,211.335875
false
[CIF] data_LiLaGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75881287 _cell_length_b 5.75881287 _cell_length_c 5.75881287 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaGa2 _chemical_formula_sum 'Li1 La1 Ga2' _cell_volume 135.04667667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.10814345 6.10814345 6.10814345 1 Ga Ga1 1 2.03604782 2.03604782 2.03604781 1 La La2 1 4.07209563 4.07209563 4.07209563 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2LaLi
Fm-3m
225
cubic
m-3m
3,507.967049
false
[CIF] data_Ba3BiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64627249 _cell_length_b 6.64627249 _cell_length_c 6.64627249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3BiRu _chemical_formula_sum 'Ba3 Bi1 Ru1' _cell_volume 293.58538271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 3.32313625 3.32313625 3.32313625 1 Ba Ba2 1 3.32313625 0.00000000 3.32313625 1 Ba Ba3 1 3.32313625 3.32313625 0.00000000 1 Ba Ba4 1 0.00000000 3.32313625 3.32313625 1 [/CIF]
Ba3BiRu
Pm-3m
221
cubic
m-3m
4,083.859135
false
[CIF] data_CaZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65919518 _cell_length_b 4.65919518 _cell_length_c 4.65919518 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZr3 _chemical_formula_sum 'Ca1 Zr3' _cell_volume 101.14227361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 0.00000000 2.32959759 2.32959759 1 Zr Zr2 1 2.32959759 0.00000000 2.32959759 1 Zr Zr3 1 2.32959759 2.32959759 0.00000000 1 [/CIF]
CaZr3
Pm-3m
221
cubic
m-3m
5,151.101647
false
[CIF] data_Ni2SnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86787638 _cell_length_b 3.65267435 _cell_length_c 5.61427431 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SnMo _chemical_formula_sum 'Ni2 Sn1 Mo1' _cell_volume 58.81187293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 1.43393819 1.82633718 1.26073156 1 Ni Ni2 1 1.43393819 1.82633718 4.35354275 1 Sn Sn3 1 0.00000000 0.00000000 2.80713715 1 [/CIF]
MoNi2Sn
Pmmm
47
orthorhombic
mmm
9,375.543768
false
[CIF] data_TaIn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23140463 _cell_length_b 4.95297577 _cell_length_c 5.90278233 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.15830804 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaIn2Sb _chemical_formula_sum 'Ta1 In2 Sb1' _cell_volume 91.18739066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -1.39428574 0.00000000 5.48101945 1 In In1 1 1.88256026 2.47648789 1.61635179 1 Sb Sb2 1 0.26135567 0.00000000 2.81084490 1 Ta Ta3 1 0.23872603 2.47648789 4.33530128 1 [/CIF]
In2SbTa
Pm
6
monoclinic
m
9,694.079447
false
[CIF] data_BaMgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90022372 _cell_length_b 4.90022372 _cell_length_c 4.90022372 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgW2 _chemical_formula_sum 'Ba1 Mg1 W2' _cell_volume 83.20180080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.46498142 3.46498142 3.46498142 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 5.19747213 5.19747213 5.19747213 1 W W3 1 1.73249071 1.73249071 1.73249071 1 [/CIF]
BaMgW2
Fm-3m
225
cubic
m-3m
10,563.993158
false
[CIF] data_SmCu4Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10084346 _cell_length_b 5.10084346 _cell_length_c 5.10084346 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCu4Ag _chemical_formula_sum 'Sm1 Cu4 Ag1' _cell_volume 93.84496766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 5.41026150 5.41026150 5.41026150 1 Cu Cu1 1 4.51712110 2.69656090 4.51712110 1 Cu Cu2 1 4.51712110 4.51712110 2.69656090 1 Cu Cu3 1 2.69656090 4.51712110 4.51712110 1 Cu Cu4 1 2.69656090 2.69656090 2.69656090 1 Ag Ag5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCu4Sm
F-43m
216
cubic
-43m
9,066.873776
false
[CIF] data_BPSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11031730 _cell_length_b 3.11031730 _cell_length_c 6.42466456 _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 62.15267849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 0.00000000 3.21233228 1 Se Se2 1 1.55515865 1.55515865 4.98544429 1 Se Se3 1 1.55515865 1.55515865 1.43922027 1 [/CIF]
BPSe2
P4/mmm
123
tetragonal
4/mmm
5,335.551701
false
[CIF] data_InPtSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81748867 _cell_length_b 4.81748867 _cell_length_c 4.81748867 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InPtSe2 _chemical_formula_sum 'In1 Pt1 Se2' _cell_volume 79.05823406 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.40647891 3.40647891 3.40647891 1 Pt Pt1 1 1.70323946 1.70323946 1.70323946 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 5.10971837 5.10971837 5.10971836 1 [/CIF]
InPtSe2
F-43m
216
cubic
-43m
9,826.132805
false
[CIF] data_NaTaCdAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82099404 _cell_length_b 4.82099404 _cell_length_c 4.82099404 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaCdAg _chemical_formula_sum 'Na1 Ta1 Cd1 Ag1' _cell_volume 79.23093605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70447879 1.70447879 1.70447879 1 Cd Cd1 1 5.11343637 5.11343637 5.11343637 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 3.40895758 3.40895758 3.40895758 1 [/CIF]
AgCdNaTa
F-43m
216
cubic
-43m
8,890.828332
false
[CIF] data_LiCr2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99387728 _cell_length_b 2.99387728 _cell_length_c 6.58741777 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr2Cd _chemical_formula_sum 'Li1 Cr2 Cd1' _cell_volume 59.04500919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49693864 1.49693864 4.94875327 1 Cr Cr1 1 0.00000000 0.00000000 0.42082506 1 Cr Cr2 1 1.49693864 1.49693864 1.35948691 1 Li Li3 1 0.00000000 0.00000000 3.15206135 1 [/CIF]
CdCr2Li
P4mm
99
tetragonal
4mm
6,281.41442
false
[CIF] data_CaAg2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55884467 _cell_length_b 3.55884467 _cell_length_c 6.75796190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAg2Ge _chemical_formula_sum 'Ca1 Ag2 Ge1' _cell_volume 85.59212430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.71321892 1 Ag Ag1 1 1.77942234 1.77942234 1.43510207 1 Ca Ca2 1 0.00000000 0.00000000 3.38966434 1 Ge Ge3 1 1.77942234 1.77942234 5.35691942 1 [/CIF]
Ag2CaGe
P4mm
99
tetragonal
4mm
6,372.214351
false
[CIF] data_MgSc2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78697787 _cell_length_b 4.78697787 _cell_length_c 4.78697787 _cell_angle_alpha 125.82889132 _cell_angle_beta 119.19536631 _cell_angle_gamma 85.80474290 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSc2Os _chemical_formula_sum 'Mg1 Sc2 Os1' _cell_volume 74.06059386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 0.00000000 0.00000000 3.50653177 1 Sc Sc2 1 -0.00000000 2.42253938 1.65801074 1 Sc Sc3 1 2.17960891 0.00000000 1.84852103 1 [/CIF]
MgOsSc2
Immm
71
orthorhombic
mmm
6,826.140543
false
[CIF] data_Sc3Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86752967 _cell_length_b 5.86752967 _cell_length_c 5.86752967 _cell_angle_alpha 136.07381817 _cell_angle_beta 136.07381817 _cell_angle_gamma 63.86623182 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Bi _chemical_formula_sum 'Sc3 Bi1' _cell_volume 95.92402572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 -0.00000000 4.97957363 1 Sc Sc1 1 0.00000000 2.19451030 2.48978682 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 2.19451030 -0.00000000 2.48978682 1 [/CIF]
BiSc3
I4/mmm
139
tetragonal
4/mmm
5,952.348836
false
[CIF] data_YGaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46501922 _cell_length_b 7.46501922 _cell_length_c 3.79888283 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaP _chemical_formula_sum 'Y3 Ga3 P3' _cell_volume 183.33626956 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.73250961 2.15496543 1.89944142 1 Ga Ga1 1 -0.00000000 4.30993085 1.89944142 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 -2.60831295 4.51773055 1.89944142 1 P P4 1 1.12419666 1.94716573 1.89944142 1 P P5 1 5.21662590 0.00000000 1.89944142 1 Y Y6 1 -1.43660424 2.48827154 0.00000000 1 Y Y7 1 2.29590537 3.97662474 0.00000000 1 Y Y8 1 2.87320848 0.00000000 0.00000000 1 [/CIF]
Ga3P3Y3
P-62m
189
hexagonal
-6m2
5,151.949597
false
[CIF] data_BaZnCoTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74640322 _cell_length_b 4.74640322 _cell_length_c 4.74640322 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnCoTc _chemical_formula_sum 'Ba1 Zn1 Co1 Tc1' _cell_volume 75.60993955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 5.03432085 5.03432085 5.03432085 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 3.35621390 3.35621390 3.35621390 1 Zn Zn3 1 1.67810695 1.67810695 1.67810695 1 [/CIF]
BaCoTcZn
F-43m
216
cubic
-43m
7,918.289286
false
[CIF] data_Cs7(FeS2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.59014666 _cell_length_b 10.59014666 _cell_length_c 17.00580149 _cell_angle_alpha 115.31694083 _cell_angle_beta 115.31694083 _cell_angle_gamma 48.37536092 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs7(FeS2)4 _chemical_formula_sum 'Cs14 Fe8 S16' _cell_volume 1259.31696054 _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 Cs Cs0 1 7.66742325 -2.33821961 3.75536925 1 Cs Cs1 1 3.68143175 2.33821961 11.26610775 1 Cs Cs2 1 9.45817554 -2.18105423 0.19980067 1 Cs Cs3 1 5.87667096 -2.18105423 7.31093783 1 Cs Cs4 1 1.89067946 2.18105423 14.82167633 1 Cs Cs5 1 5.47218404 2.18105423 7.71053917 1 Cs Cs6 1 1.98799762 -2.26263304 5.87945116 1 Cs Cs7 1 13.34684888 -2.26263304 1.63128734 1 Cs Cs8 1 9.36085738 2.26263304 9.14202584 1 Cs Cs9 1 -1.99799388 2.26263304 13.39018966 1 Cs Cs10 1 3.89580508 -2.13987213 2.09732866 1 Cs Cs11 1 11.43904142 -2.13987213 5.41340984 1 Cs Cs12 1 7.45304992 2.13987213 12.92414834 1 Cs Cs13 1 -0.09018642 2.13987213 9.60806716 1 Fe Fe14 1 8.11739778 1.01069477 5.11367129 1 Fe Fe15 1 7.21744872 1.01069477 2.39706721 1 Fe Fe16 1 3.23145722 -1.01069477 9.90780571 1 Fe Fe17 1 4.13140628 -1.01069477 12.62440979 1 Fe Fe18 1 9.03985282 3.01483218 3.32136874 1 Fe Fe19 1 6.29499368 3.01483218 4.18936976 1 Fe Fe20 1 2.30900218 -3.01483218 11.70010826 1 Fe Fe21 1 5.05386132 -3.01483218 10.83210724 1 S S22 1 9.46390287 0.67630449 3.14875694 1 S S23 1 5.87094363 0.67630449 4.36198156 1 S S24 1 1.88495213 -0.67630449 11.87272006 1 S S25 1 5.47791137 -0.67630449 10.65949544 1 S S26 1 8.23722226 3.34394181 5.55651945 1 S S27 1 7.09762424 3.34394181 1.95421905 1 S S28 1 3.11163274 -3.34394181 9.46495755 1 S S29 1 4.25123076 -3.34394181 13.06725795 1 S S30 1 4.78440935 0.28423499 14.32997833 1 S S31 1 2.57845415 0.28423499 8.20223717 1 S S32 1 6.56444565 -0.28423499 0.69149867 1 S S33 1 8.77040085 -0.28423499 6.81923983 1 S S34 1 14.22309953 -0.00560608 4.75500348 1 S S35 1 1.11174697 -0.00560608 2.75573502 1 S S36 1 -2.87424453 0.00560608 10.26647352 1 S S37 1 10.23710803 0.00560608 12.26574198 1 [/CIF]
Cs14Fe8S16
C2/c
15
monoclinic
2/m
3,719.088421
false
[CIF] data_SrY2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68210101 _cell_length_b 3.68210101 _cell_length_c 9.04367002 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.85766311 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrY2Pd _chemical_formula_sum 'Sr1 Y2 Pd1' _cell_volume 122.59914635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 2.58407886 0.00000000 4.83787700 1 Sr Sr1 1 0.00000000 0.00000000 2.75302754 1 Y Y2 1 2.58407886 0.00000000 8.74325965 1 Y Y3 1 0.00000000 0.00000000 6.27501086 1 [/CIF]
PdSrY2
Cmm2
35
orthorhombic
mm2
5,036.52997
false
[CIF] data_NaTlCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29780394 _cell_length_b 5.29780394 _cell_length_c 3.76334986 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTlCl2 _chemical_formula_sum 'Na1 Tl1 Cl2' _cell_volume 105.62491153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.64890197 0.00000000 1.88167493 1 Cl Cl1 1 0.00000000 2.64890197 1.88167493 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 2.64890197 2.64890197 0.00000000 1 [/CIF]
Cl2NaTl
P4/mmm
123
tetragonal
4/mmm
4,689.297402
false
[CIF] data_TlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15511981 _cell_length_b 5.15511981 _cell_length_c 5.15511981 _cell_angle_alpha 144.60053093 _cell_angle_beta 144.60053093 _cell_angle_gamma 50.93022559 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCo2 _chemical_formula_sum 'Tl1 Co2' _cell_volume 45.73193472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 6.47876094 1 Co Co1 1 0.00000000 -0.00000000 2.82981058 1 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2Tl
I4/mmm
139
tetragonal
4/mmm
11,700.974443
false
[CIF] data_BaMnAgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98235636 _cell_length_b 4.98235636 _cell_length_c 4.98235636 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnAgRu _chemical_formula_sum 'Ba1 Mn1 Ag1 Ru1' _cell_volume 87.45595038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 5.28458695 5.28458695 5.28458695 1 Ba Ba1 1 3.52305797 3.52305797 3.52305797 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 1.76152898 1.76152898 1.76152898 1 [/CIF]
AgBaMnRu
F-43m
216
cubic
-43m
7,617.70536
false
[CIF] data_CaScNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27033701 _cell_length_b 3.27033701 _cell_length_c 6.70225424 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaScNi2 _chemical_formula_sum 'Ca1 Sc1 Ni2' _cell_volume 71.68130720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 1.63516850 1.63516850 1.98589844 1 Ni Ni2 1 1.63516850 1.63516850 4.71635580 1 Sc Sc3 1 0.00000000 0.00000000 3.35112712 1 [/CIF]
CaNi2Sc
P4/mmm
123
tetragonal
4/mmm
4,689.326473
false
[CIF] data_Sb2PdCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33956325 _cell_length_b 3.33956325 _cell_length_c 8.04119441 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2PdCl _chemical_formula_sum 'Sb2 Pd1 Cl1' _cell_volume 89.68088979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 4.02059720 1 Sb Sb2 1 1.66978163 1.66978163 5.72186724 1 Sb Sb3 1 1.66978163 1.66978163 2.31932717 1 [/CIF]
ClPdSb2
P4/mmm
123
tetragonal
4/mmm
7,135.969926
false