Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
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_HfCuAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.47049899 _cell_length_b 9.47049899 _cell_length_c 9.47049899 _cell_angle_alpha 17.95625082 _cell_angle_beta 17.95625082 _cell_angle_gamma 17.95625082 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuAg2 _chemical_formula_sum 'Hf1 Cu1 Ag2' _cell_volume 70.48708971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 20.76801278 1 Ag Ag1 1 -0.00000000 0.00000000 7.17839020 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 -0.00000000 0.00000000 13.97320149 1 [/CIF]
Ag2CuHf
R-3m
166
trigonal
-3m
10,784.229521
false
[CIF] data_BiSbTeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.93722206 _cell_length_b 9.93722206 _cell_length_c 9.93722206 _cell_angle_alpha 23.91230608 _cell_angle_beta 23.91230608 _cell_angle_gamma 23.91230608 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiSbTeS2 _chemical_formula_sum 'Bi1 Sb1 Te1 S2' _cell_volume 141.64949478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 -0.00000000 0.00000000 11.52974641 1 Bi Bi1 1 -0.00000000 -0.00000000 17.59305162 1 S S2 1 -0.00000000 -0.00000000 0.16803419 1 S S3 1 -0.00000000 0.00000000 22.53421785 1 Te Te4 1 -0.00000000 -0.00000000 6.06726968 1 [/CIF]
BiS2SbTe
R3m
160
trigonal
3m
6,124.854249
false
[CIF] data_Li3Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90570057 _cell_length_b 4.90570057 _cell_length_c 8.71903023 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Mg _chemical_formula_sum 'Li6 Mg2' _cell_volume 181.71922979 _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 Li Li0 1 -0.00000000 2.83230754 5.08876190 1 Li Li1 1 2.45285028 1.41615377 0.72924678 1 Li Li2 1 2.45285028 1.41615377 3.63026833 1 Li Li3 1 -0.00000000 2.83230754 7.98978345 1 Li Li4 1 0.00000000 0.00000000 2.17975756 1 Li Li5 1 0.00000000 0.00000000 6.53927267 1 Mg Mg6 1 -0.00000000 2.83230754 2.17975756 1 Mg Mg7 1 2.45285028 1.41615377 6.53927267 1 [/CIF]
Li6Mg2
P6_3/mmc
194
hexagonal
6/mmm
824.753737
false
[CIF] data_ReTe2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43481613 _cell_length_b 5.43481613 _cell_length_c 5.43481613 _cell_angle_alpha 129.20934280 _cell_angle_beta 129.20934280 _cell_angle_gamma 74.67396480 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTe2Pb _chemical_formula_sum 'Re1 Te2 Pb1' _cell_volume 93.89893307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.33078330 0.00000000 2.16056270 1 Re Re1 1 0.00000000 0.00000000 4.32112541 1 Te Te2 1 0.00000000 2.33078330 2.16056270 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbReTe2
I-4m2
119
tetragonal
-42m
11,470.175722
false
[CIF] data_GaTe2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16582328 _cell_length_b 5.16582328 _cell_length_c 5.16582328 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTe2Au _chemical_formula_sum 'Ga1 Te2 Au1' _cell_volume 97.47733269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82639433 1.82639434 1.82639434 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 5.47918301 5.47918301 5.47918301 1 Te Te3 1 3.65278867 3.65278867 3.65278867 1 [/CIF]
AuGaTe2
F-43m
216
cubic
-43m
8,890.456826
false
[CIF] data_Na2SrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46486070 _cell_length_b 4.46486070 _cell_length_c 5.39280558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2SrRu _chemical_formula_sum 'Na2 Sr1 Ru1' _cell_volume 107.50547715 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 2.23243035 2.69640279 1 Na Na1 1 2.23243035 0.00000000 2.69640279 1 Ru Ru2 1 2.23243035 2.23243035 0.00000000 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Na2RuSr
P4/mmm
123
tetragonal
4/mmm
3,624.726357
false
[CIF] data_MgMnFe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76144143 _cell_length_b 4.76144143 _cell_length_c 4.76144143 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnFe4 _chemical_formula_sum 'Mg1 Mn1 Fe4' _cell_volume 76.33089249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.52300609 2.52300609 4.21068895 1 Fe Fe1 1 2.52300609 4.21068895 2.52300609 1 Fe Fe2 1 4.21068895 2.52300609 2.52300609 1 Fe Fe3 1 4.21068895 4.21068895 4.21068895 1 Mg Mg4 1 0.00000000 0.00000000 0.00000000 1 Mn Mn5 1 1.68342376 1.68342376 1.68342376 1 [/CIF]
Fe4MgMn
F-43m
216
cubic
-43m
6,583.407744
false
[CIF] data_MgTa2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53921533 _cell_length_b 4.53921533 _cell_length_c 3.42384392 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTa2W _chemical_formula_sum 'Mg1 Ta2 W1' _cell_volume 70.54650923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 0.00000000 2.26960767 1.71192196 1 Ta Ta2 1 2.26960767 0.00000000 1.71192196 1 W W3 1 2.26960767 2.26960767 0.00000000 1 [/CIF]
MgTa2W
P4/mmm
123
tetragonal
4/mmm
13,417.743299
false
[CIF] data_Ga3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42156231 _cell_length_b 5.42156231 _cell_length_c 5.42156231 _cell_angle_alpha 131.73706478 _cell_angle_beta 131.73706478 _cell_angle_gamma 70.64462284 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3Sb _chemical_formula_sum 'Ga3 Sb1' _cell_volume 86.92929371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.21650675 2.21176025 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 2.21650675 0.00000000 2.21176025 1 Sb Sb3 1 0.00000000 -0.00000000 4.42352049 1 [/CIF]
Ga3Sb
I4/mmm
139
tetragonal
4/mmm
6,321.465519
false
[CIF] data_ZnCrFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53411733 _cell_length_b 4.53411733 _cell_length_c 4.53411733 _cell_angle_alpha 133.15662829 _cell_angle_beta 133.15662829 _cell_angle_gamma 68.40827953 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrFe2 _chemical_formula_sum 'Zn1 Cr1 Fe2' _cell_volume 48.72238917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 1.80228998 -0.00000000 1.87494811 1 Fe Fe2 1 0.00000000 -0.00000000 3.74989622 1 Zn Zn3 1 0.00000000 1.80228998 1.87494811 1 [/CIF]
CrFe2Zn
I-4m2
119
tetragonal
-42m
7,806.94901
false
[CIF] data_Ba2YOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.70697086 _cell_length_b 11.70697086 _cell_length_c 11.70697086 _cell_angle_alpha 18.66823002 _cell_angle_beta 18.66823002 _cell_angle_gamma 18.66823002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2YOs _chemical_formula_sum 'Ba2 Y1 Os1' _cell_volume 143.62387558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 26.56876776 1 Ba Ba1 1 -0.00000000 -0.00000000 7.93071887 1 Os Os2 1 0.00000000 -0.00000000 17.24974331 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2OsY
R-3m
166
trigonal
-3m
6,402.763305
false
[CIF] data_Y2NbGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73657471 _cell_length_b 4.73657471 _cell_length_c 4.06762543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NbGe _chemical_formula_sum 'Y2 Nb1 Ge1' _cell_volume 91.25774592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 2.36828736 2.36828736 0.00000000 1 Y Y2 1 2.36828736 0.00000000 2.03381271 1 Y Y3 1 0.00000000 2.36828736 2.03381271 1 [/CIF]
GeNbY2
P4/mmm
123
tetragonal
4/mmm
6,247.792995
false
[CIF] data_TaAgHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73243982 _cell_length_b 4.73243982 _cell_length_c 2.90242495 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAgHg _chemical_formula_sum 'Ta1 Ag1 Hg1' _cell_volume 56.29396399 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27829185 1 Hg Hg1 1 2.36621991 1.36613770 0.70706798 1 Ta Ta2 1 0.00000000 2.73227541 1.91706509 1 [/CIF]
AgHgTa
P3m1
156
trigonal
3m
14,436.324218
false
[CIF] data_AgTe7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79557885 _cell_length_b 6.79557885 _cell_length_c 6.79557885 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgTe7 _chemical_formula_sum 'Ag1 Te7' _cell_volume 221.90361179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 2.40259994 4.80519989 2.40259994 1 Te Te2 1 4.80519989 2.40259994 2.40259994 1 Te Te3 1 2.40259994 2.40259994 0.00000000 1 Te Te4 1 2.40259994 0.00000000 2.40259994 1 Te Te5 1 0.00000000 2.40259994 2.40259994 1 Te Te6 1 2.40259995 2.40259994 4.80519989 1 Te Te7 1 4.80519989 4.80519989 4.80519989 1 [/CIF]
AgTe7
Fm-3m
225
cubic
m-3m
7,491.148256
false
[CIF] data_NbAlW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43267901 _cell_length_b 4.33594531 _cell_length_c 4.38388931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlW2 _chemical_formula_sum 'Nb1 Al1 W2' _cell_volume 65.24940716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 1.71633951 2.16797265 0.00000000 1 W W2 1 1.71633951 0.00000000 2.19194465 1 W W3 1 0.00000000 2.16797265 2.19194465 1 [/CIF]
AlNbW2
Pmmm
47
orthorhombic
mmm
12,408.167548
false
[CIF] data_MnTlSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82762564 _cell_length_b 3.82762564 _cell_length_c 5.86443666 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTlSe _chemical_formula_sum 'Mn1 Tl1 Se1' _cell_volume 74.40735073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.30227717 1 Se Se1 1 -0.00000000 2.20988069 1.43633970 1 Tl Tl2 1 1.91381282 1.10494035 4.12581979 1 [/CIF]
MnSeTl
P3m1
156
trigonal
3m
7,549.380314
false
[CIF] data_CaHg2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43337482 _cell_length_b 4.43337482 _cell_length_c 4.54934070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHg2Pd _chemical_formula_sum 'Ca1 Hg2 Pd1' _cell_volume 89.41643752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 0.00000000 2.21668741 2.27467035 1 Hg Hg2 1 2.21668741 0.00000000 2.27467035 1 Pd Pd3 1 2.21668741 2.21668741 0.00000000 1 [/CIF]
CaHg2Pd
P4/mmm
123
tetragonal
4/mmm
10,170.844871
false
[CIF] data_Ni2SbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91387073 _cell_length_b 4.91387073 _cell_length_c 2.92248233 _cell_angle_alpha 101.21645813 _cell_angle_beta 101.21645813 _cell_angle_gamma 116.29771277 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SbRh _chemical_formula_sum 'Ni2 Sb1 Rh1' _cell_volume 58.80875180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.75794441 -2.08697490 1.35835168 1 Ni Ni1 1 0.75794441 2.08697490 1.35835168 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 2.59311946 -0.00000000 0.00000000 1 [/CIF]
Ni2RhSb
C2/m
12
monoclinic
2/m
9,658.276865
false
[CIF] data_ZnCuAgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39466039 _cell_length_b 4.39466039 _cell_length_c 4.39466039 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCuAgPd _chemical_formula_sum 'Zn1 Cu1 Ag1 Pd1' _cell_volume 60.01515873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.66124124 4.66124124 4.66124124 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 3.10749416 3.10749416 3.10749416 1 Zn Zn3 1 1.55374708 1.55374708 1.55374708 1 [/CIF]
AgCuPdZn
F-43m
216
cubic
-43m
9,496.277264
false
[CIF] data_BaNaTiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05319643 _cell_length_b 5.05319643 _cell_length_c 5.05319643 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaTiRu _chemical_formula_sum 'Ba1 Na1 Ti1 Ru1' _cell_volume 91.23963585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78657473 1.78657473 1.78657473 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 3.57314946 3.57314946 3.57314946 1 Ti Ti3 1 5.35972419 5.35972419 5.35972419 1 [/CIF]
BaNaRuTi
F-43m
216
cubic
-43m
5,628.342996
false
[CIF] data_CdSiF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39460341 _cell_length_b 4.39460341 _cell_length_c 4.39460341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSiF3 _chemical_formula_sum 'Cd1 Si1 F3' _cell_volume 84.87095032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.19730170 2.19730170 2.19730170 1 F F1 1 0.00000000 2.19730170 2.19730170 1 F F2 1 2.19730170 0.00000000 2.19730170 1 F F3 1 2.19730170 2.19730170 0.00000000 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdF3Si
Pm-3m
221
cubic
m-3m
3,864.015872
false
[CIF] data_Sr4InOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50786201 _cell_length_b 6.50786201 _cell_length_c 6.50786201 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4InOs _chemical_formula_sum 'Sr4 In1 Os1' _cell_volume 194.89469145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30087668 2.30087668 2.30087668 1 Sr Sr2 1 3.46232496 3.46232496 5.74118176 1 Sr Sr3 1 3.46232496 5.74118176 3.46232496 1 Sr Sr4 1 5.74118176 3.46232496 3.46232496 1 Sr Sr5 1 5.74118176 5.74118176 5.74118176 1 [/CIF]
InOsSr4
F-43m
216
cubic
-43m
5,585.22064
false
[CIF] data_Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78497964 _cell_length_b 2.78497964 _cell_length_c 4.62020370 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd _chemical_formula_sum Pd2 _cell_volume 31.03386058 _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 Pd Pd0 1 0.00000000 1.60790875 1.15505093 1 Pd Pd1 1 1.39248982 0.80395437 3.46515277 1 [/CIF]
Pd2
P6_3/mmc
194
hexagonal
6/mmm
11,388.500439
false
[CIF] data_Ti2MoBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66319429 _cell_length_b 5.66319429 _cell_length_c 5.66319429 _cell_angle_alpha 146.79320894 _cell_angle_beta 136.13966190 _cell_angle_gamma 56.10101950 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MoBr _chemical_formula_sum 'Ti2 Mo1 Br1' _cell_volume 68.42541308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.67041033 1 Mo Mo1 1 1.61823036 0.00000000 2.47500840 1 Ti Ti2 1 0.00000000 -0.00000000 0.22976033 1 Ti Ti3 1 -0.00000000 2.11506875 2.62073706 1 [/CIF]
BrMoTi2
Imm2
44
orthorhombic
mm2
6,591.105105
false
[CIF] data_InMo2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81559966 _cell_length_b 2.81559966 _cell_length_c 8.35589723 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InMo2Rh _chemical_formula_sum 'In1 Mo2 Rh1' _cell_volume 66.24222296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.17794862 1 Mo Mo1 1 1.40779983 1.40779983 6.43519950 1 Mo Mo2 1 1.40779983 1.40779983 1.92069773 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InMo2Rh
P4/mmm
123
tetragonal
4/mmm
10,268.813526
false
[CIF] data_In2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57113536 _cell_length_b 5.57113536 _cell_length_c 5.57113536 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2Ru _chemical_formula_sum 'In4 Ru2' _cell_volume 122.26893602 _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 In In0 1 2.95454069 2.95454069 4.92423449 1 In In1 1 4.92423449 2.95454069 2.95454069 1 In In2 1 2.95454069 4.92423449 2.95454069 1 In In3 1 4.92423449 4.92423449 4.92423449 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 Ru Ru5 1 1.96969380 1.96969380 1.96969379 1 [/CIF]
In4Ru2
Fd-3m
227
cubic
m-3m
8,982.661507
false
[CIF] data_NaNiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33759693 _cell_length_b 4.33759693 _cell_length_c 4.33759693 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNiAu _chemical_formula_sum 'Na1 Ni1 Au1' _cell_volume 57.70754240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06714420 3.06714420 3.06714420 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 1.53357210 1.53357210 1.53357210 1 [/CIF]
AuNaNi
F-43m
216
cubic
-43m
8,018.168112
false
[CIF] data_ReP2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19183957 _cell_length_b 4.19183957 _cell_length_c 3.15680380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReP2Pt _chemical_formula_sum 'Re1 P2 Pt1' _cell_volume 55.46983789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09591978 1.57840190 1 P P1 1 2.09591978 0.00000000 1.57840190 1 Pt Pt2 1 2.09591978 2.09591978 0.00000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
P2PtRe
P4/mmm
123
tetragonal
4/mmm
13,268.740507
false
[CIF] data_ZrAsBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23304394 _cell_length_b 3.23304394 _cell_length_c 10.02924504 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAsBr2 _chemical_formula_sum 'Zr1 As1 Br2' _cell_volume 104.83141710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 1.61652197 1.61652197 3.32448362 1 Br Br2 1 1.61652197 1.61652197 6.70476142 1 Zr Zr3 1 0.00000000 0.00000000 5.01462252 1 [/CIF]
AsBr2Zr
P4/mmm
123
tetragonal
4/mmm
5,163.134313
false
[CIF] data_ZnCrAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08450795 _cell_length_b 4.08450795 _cell_length_c 4.01001735 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrAg2 _chemical_formula_sum 'Zn1 Cr1 Ag2' _cell_volume 66.89994228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04225397 0.00000000 2.00500868 1 Ag Ag1 1 0.00000000 2.04225397 2.00500868 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 2.04225397 2.04225397 0.00000000 1 [/CIF]
Ag2CrZn
P4/mmm
123
tetragonal
4/mmm
8,268.263035
false
[CIF] data_Ba2SrHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21637609 _cell_length_b 6.21637609 _cell_length_c 6.21637609 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2SrHg _chemical_formula_sum 'Ba2 Sr1 Hg1' _cell_volume 169.86224001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.19782084 2.19782084 2.19782084 1 Ba Ba1 1 4.39564169 4.39564169 4.39564169 1 Hg Hg2 1 6.59346253 6.59346254 6.59346254 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2HgSr
F-43m
216
cubic
-43m
5,502.445165
false
[CIF] data_BeIrBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13625837 _cell_length_b 3.13625837 _cell_length_c 6.96296489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeIrBr2 _chemical_formula_sum 'Be1 Ir1 Br2' _cell_volume 68.48853428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 1.56812919 1.56812919 1.59159020 1 Br Br2 1 1.56812919 1.56812919 5.37137469 1 Ir Ir3 1 0.00000000 0.00000000 3.48148245 1 [/CIF]
BeBr2Ir
P4/mmm
123
tetragonal
4/mmm
8,753.532331
false
[CIF] data_KNaHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63892723 _cell_length_b 5.63892723 _cell_length_c 5.63892723 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaHg2 _chemical_formula_sum 'K1 Na1 Hg2' _cell_volume 126.78692574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.98098552 5.98098552 5.98098552 1 Hg Hg1 1 3.98732368 3.98732368 3.98732368 1 K K2 1 1.99366184 1.99366184 1.99366184 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2KNa
F-43m
216
cubic
-43m
6,067.461001
false
[CIF] data_NiBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33909767 _cell_length_b 7.33909767 _cell_length_c 7.33909767 _cell_angle_alpha 153.65270880 _cell_angle_beta 152.42909170 _cell_angle_gamma 38.50451296 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiBr _chemical_formula_sum 'Ni2 Br2' _cell_volume 81.06721223 _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 Br Br0 1 1.67260258 0.87440544 1.72761664 1 Br Br1 1 -0.00000000 0.87440544 5.20104959 1 Ni Ni2 1 0.00000000 2.62321630 2.53588505 1 Ni Ni3 1 1.67260258 -0.87440543 4.39278118 1 [/CIF]
Br2Ni2
Imma
74
orthorhombic
mmm
5,677.915668
false
[CIF] data_SnAs2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98002016 _cell_length_b 3.98002016 _cell_length_c 6.60595731 _cell_angle_alpha 106.03091750 _cell_angle_beta 106.03091750 _cell_angle_gamma 57.15826150 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnAs2Pd _chemical_formula_sum 'Sn1 As2 Pd1' _cell_volume 83.45697293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 4.73378070 -0.00000000 1.27074747 1 As As1 1 0.17899688 -0.00000000 5.00006777 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 2.45638879 -0.00000000 3.13540762 1 [/CIF]
As2PdSn
C2/m
12
monoclinic
2/m
7,460.822333
false
[CIF] data_CuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.73817258 _cell_length_b 10.73817258 _cell_length_c 10.73817258 _cell_angle_alpha 162.12219510 _cell_angle_beta 162.12219510 _cell_angle_gamma 25.38777521 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSe2 _chemical_formula_sum 'Cu2 Se4' _cell_volume 116.65433759 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 -0.00000000 1.66850962 5.23785504 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.66850962 -0.00000000 6.56841018 1 Se Se3 1 0.00000000 0.00000000 9.14515494 1 Se Se4 1 1.66850962 -0.00000000 3.90729990 1 Se Se5 1 0.00000000 0.00000000 11.80626522 1 [/CIF]
Cu2Se4
I4_1/amd
141
tetragonal
4/mmm
6,305.002498
false
[CIF] data_NaCoSO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50464146 _cell_length_b 5.50464146 _cell_length_c 7.28124489 _cell_angle_alpha 104.73334097 _cell_angle_beta 104.73334097 _cell_angle_gamma 104.27255205 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCoSO4F _chemical_formula_sum 'Na2 Co2 S2 O8 F2' _cell_volume 194.60118568 _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 Na Na0 1 2.62442675 -1.42009170 1.65669900 1 Na Na1 1 1.11594225 1.42009170 4.97009700 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 -1.50848450 0.00000000 3.31339800 1 S S4 1 2.62442675 1.57098536 1.65669900 1 S S5 1 1.11594225 -1.57098536 4.97009700 1 O O6 1 3.64016905 2.42504117 0.96401327 1 O O7 1 1.60868445 2.42504117 2.34938473 1 O O8 1 0.10019995 -2.42504117 5.66278273 1 O O9 1 2.13168455 -2.42504117 4.27741127 1 O O10 1 1.95692240 0.68185487 0.65845833 1 O O11 1 3.29193110 0.68185487 2.65493967 1 O O12 1 1.78344660 -0.68185487 5.96833767 1 O O13 1 0.44843790 -0.68185487 3.97185633 1 F F14 1 2.62442675 -3.60302161 1.65669900 1 F F15 1 1.11594225 3.60302161 4.97009700 1 [/CIF]
Co2F2Na2O8S2
C2/c
15
monoclinic
2/m
3,361.742862
false
[CIF] data_BaRuW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.80378933 _cell_length_b 9.80378933 _cell_length_c 9.80378933 _cell_angle_alpha 18.50764294 _cell_angle_beta 18.50764294 _cell_angle_gamma 18.50764294 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaRuW2 _chemical_formula_sum 'Ba1 Ru1 W2' _cell_volume 82.94129368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 14.38006338 1 Ru Ru1 1 0.00000000 0.00000000 21.17591268 1 W W2 1 -0.00000000 -0.00000000 0.02093941 1 W W3 1 -0.00000000 -0.00000000 7.77290661 1 [/CIF]
BaRuW2
R3m
160
trigonal
3m
12,134.05882
false
[CIF] data_Ti6AgS12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.73738421 _cell_length_b 8.73738421 _cell_length_c 5.91126729 _cell_angle_alpha 109.70067532 _cell_angle_beta 109.70067532 _cell_angle_gamma 71.69882024 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6AgS12 _chemical_formula_sum 'Ti6 Ag1 S12' _cell_volume 389.63922696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.97655605 -1.71221593 1.35901777 1 Ti Ti1 1 8.69257038 0.00000000 4.00682213 1 Ti Ti2 1 9.97655605 1.71221593 1.35901777 1 Ti Ti3 1 1.72931753 -1.71221593 4.01676711 1 Ti Ti4 1 3.01330320 0.00000000 1.36896276 1 Ti Ti5 1 1.72931753 1.71221593 4.01676711 1 Ag Ag6 1 0.00000000 0.00000000 0.00000000 1 S S7 1 3.84758507 1.72070716 2.84588633 1 S S8 1 5.02866019 3.40725000 0.16255406 1 S S9 1 10.87804385 -0.00000000 2.83278000 1 S S10 1 6.62110360 -0.00000000 5.23146984 1 S S11 1 7.85828851 1.72070716 2.52989855 1 S S12 1 5.02866019 -3.40725000 0.16255406 1 S S13 1 3.84758507 -1.72070716 2.84588633 1 S S14 1 6.67721340 3.40725000 5.21323083 1 S S15 1 5.08476998 0.00000000 0.14431504 1 S S16 1 0.82782974 0.00000000 2.54300488 1 S S17 1 6.67721340 -3.40725000 5.21323083 1 S S18 1 7.85828851 -1.72070716 2.52989855 1 [/CIF]
AgS12Ti6
C2/m
12
monoclinic
2/m
3,323.5197
false
[CIF] data_AgW7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69683097 _cell_length_b 5.69683097 _cell_length_c 5.69683097 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgW7 _chemical_formula_sum 'Ag1 W7' _cell_volume 130.73293259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 2.01413390 2.01413390 0.00000000 1 W W2 1 2.01413391 0.00000000 2.01413391 1 W W3 1 4.02826781 2.01413391 2.01413391 1 W W4 1 0.00000000 2.01413391 2.01413391 1 W W5 1 2.01413391 4.02826781 2.01413391 1 W W6 1 2.01413391 2.01413391 4.02826781 1 W W7 1 4.02826781 4.02826781 4.02826781 1 [/CIF]
AgW7
Fm-3m
225
cubic
m-3m
17,715.764714
false
[CIF] data_CaSc2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97722099 _cell_length_b 4.97722099 _cell_length_c 4.97722099 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSc2Pt _chemical_formula_sum 'Ca1 Sc2 Pt1' _cell_volume 87.18580319 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 5.27914007 5.27914007 5.27914007 1 Sc Sc2 1 3.51942671 3.51942671 3.51942671 1 Sc Sc3 1 1.75971336 1.75971336 1.75971336 1 [/CIF]
CaPtSc2
F-43m
216
cubic
-43m
6,191.349561
false
[CIF] data_ZrInOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94427072 _cell_length_b 2.94427072 _cell_length_c 8.91682096 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.32007626 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInOs2 _chemical_formula_sum 'Zr1 In1 Os2' _cell_volume 70.98290447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.45841048 1 Os Os1 1 1.61818777 0.00000000 6.75518837 1 Os Os2 1 1.61818777 0.00000000 2.16163259 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InOs2Zr
Cmmm
65
orthorhombic
mmm
13,720.338594
false
[CIF] data_LiLaGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42198524 _cell_length_b 3.42198524 _cell_length_c 7.12060200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaGa2 _chemical_formula_sum 'Li1 La1 Ga2' _cell_volume 83.38212815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71099262 1.71099262 1.37236993 1 Ga Ga1 1 1.71099262 1.71099262 5.74823207 1 La La2 1 0.00000000 0.00000000 3.56030100 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2LaLi
P4/mmm
123
tetragonal
4/mmm
5,681.64183
false
[CIF] data_CaCuOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35328200 _cell_length_b 5.35328200 _cell_length_c 5.35328200 _cell_angle_alpha 138.64996662 _cell_angle_beta 138.64996662 _cell_angle_gamma 59.90898863 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuOs2 _chemical_formula_sum 'Ca1 Cu1 Os2' _cell_volume 66.27717737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 4.63820260 1 Os Os2 1 -0.00000000 1.89006678 2.31910130 1 Os Os3 1 1.89006678 -0.00000000 2.31910130 1 [/CIF]
CaCuOs2
I4/mmm
139
tetragonal
4/mmm
12,128.46451
false
[CIF] data_Li2LaHf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39291282 _cell_length_b 5.29062571 _cell_length_c 5.45091544 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2LaHf _chemical_formula_sum 'Li2 La1 Hf1' _cell_volume 97.84737602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 2.64531285 2.72545772 1 La La1 1 1.69645641 0.00000000 2.72545772 1 Li Li2 1 1.69645641 2.64531285 0.00000000 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfLaLi2
Pmmm
47
orthorhombic
mmm
5,622.012599
false
[CIF] data_K2PtSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67612590 _cell_length_b 4.67612590 _cell_length_c 8.89325416 _cell_angle_alpha 93.93392852 _cell_angle_beta 93.93392852 _cell_angle_gamma 34.86175440 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PtSe _chemical_formula_sum 'K2 Pt1 Se1' _cell_volume 110.86597414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.49684292 -0.00000000 2.22301554 1 K K1 1 1.78644685 0.00000000 6.64721627 1 Pt Pt2 1 4.14164489 -0.00000000 4.43511591 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
K2PtSe
C2/m
12
monoclinic
2/m
5,275.823188
false
[CIF] data_FeTe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64790616 _cell_length_b 4.64790616 _cell_length_c 3.33893408 _cell_angle_alpha 90.96516295 _cell_angle_beta 90.96516295 _cell_angle_gamma 91.14528174 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTe2Ir _chemical_formula_sum 'Fe1 Te2 Ir1' _cell_volume 72.09580642 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 3.25355488 -0.00000000 0.00000000 1 Te Te2 1 1.58660442 -1.65962438 1.66898362 1 Te Te3 1 1.58660442 1.65962438 1.66898362 1 [/CIF]
FeIrTe2
C2/m
12
monoclinic
2/m
11,591.329
false
[CIF] data_LaMnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03483437 _cell_length_b 6.03483437 _cell_length_c 6.03483437 _cell_angle_alpha 148.25761631 _cell_angle_beta 145.60446169 _cell_angle_gamma 47.50081989 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnGa _chemical_formula_sum 'La1 Mn1 Ga1' _cell_volume 65.06549473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.60852292 1 La La1 1 0.00000000 0.00000000 7.40474292 1 Mn Mn2 1 0.00000000 -0.00000000 4.08167728 1 [/CIF]
GaLaMn
Imm2
44
orthorhombic
mm2
6,726.491462
false
[CIF] data_GaFe2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23433776 _cell_length_b 4.23433776 _cell_length_c 4.82219537 _cell_angle_alpha 100.99377921 _cell_angle_beta 100.99377921 _cell_angle_gamma 38.54531994 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFe2Ge _chemical_formula_sum 'Ga1 Fe2 Ge1' _cell_volume 52.76529217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.76530805 -0.00000000 1.20191070 1 Fe Fe1 1 1.25457079 -0.00000000 3.52085362 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 3.50993942 -0.00000000 2.36138216 1 [/CIF]
Fe2GaGe
C2/m
12
monoclinic
2/m
7,995.121682
false
[CIF] data_InRhW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93399041 _cell_length_b 4.93399041 _cell_length_c 5.10148569 _cell_angle_alpha 98.66999402 _cell_angle_beta 98.66999402 _cell_angle_gamma 33.08472508 _symmetry_Int_Tables_number 1 _chemical_formula_structural InRhW2 _chemical_formula_sum 'In1 Rh1 W2' _cell_volume 66.95024873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.27297029 -0.00000000 2.42262583 1 Rh Rh1 1 6.78604364 -0.00000000 1.30593292 1 W W2 1 -0.66856324 0.00000000 4.97281971 1 W W3 1 1.79331410 0.00000000 3.89366083 1 [/CIF]
InRhW2
Cm
8
monoclinic
m
14,519.518596
false
[CIF] data_VHgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26663307 _cell_length_b 4.26663307 _cell_length_c 4.26663307 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VHgOs _chemical_formula_sum 'V1 Hg1 Os1' _cell_volume 54.92131020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.52544777 4.52544777 4.52544777 1 Os Os1 1 1.50848259 1.50848259 1.50848259 1 V V2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgOsV
F-43m
216
cubic
-43m
13,356.604681
false
[CIF] data_Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37302164 _cell_length_b 3.37302164 _cell_length_c 5.55674124 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb _chemical_formula_sum Sb2 _cell_volume 54.75062238 _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 Sb Sb0 1 -0.00000000 1.94741495 1.38918531 1 Sb Sb1 1 1.68651082 0.97370748 4.16755593 1 [/CIF]
Sb2
P6_3/mmc
194
hexagonal
6/mmm
7,385.751172
false
[CIF] data_HgMo2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05937358 _cell_length_b 5.05937358 _cell_length_c 5.05937358 _cell_angle_alpha 134.27292937 _cell_angle_beta 134.27292937 _cell_angle_gamma 66.66202660 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgMo2P _chemical_formula_sum 'Hg1 Mo2 P1' _cell_volume 65.33833039 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96575688 -0.00000000 2.11357876 1 Mo Mo1 1 0.00000000 -0.00000000 4.22715753 1 Mo Mo2 1 -0.00000000 1.96575688 2.11357877 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgMo2P
I-4m2
119
tetragonal
-42m
10,762.615553
false
[CIF] data_Hf2FeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55266882 _cell_length_b 4.55266882 _cell_length_c 4.55266882 _cell_angle_alpha 121.52358831 _cell_angle_beta 119.35926409 _cell_angle_gamma 89.24746908 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2FeRe _chemical_formula_sum 'Hf2 Fe1 Re1' _cell_volume 66.24273867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 2.29834437 1.62837808 1 Hf Hf2 1 2.22371298 -0.00000000 1.61191621 1 Re Re3 1 0.00000000 -0.00000000 3.24029429 1 [/CIF]
FeHf2Re
Immm
71
orthorhombic
mmm
15,016.22756
false
[CIF] data_HoSi2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51576791 _cell_length_b 5.51576791 _cell_length_c 3.68419200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSi2Rh3 _chemical_formula_sum 'Ho1 Si2 Rh3' _cell_volume 97.06996085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.00000000 3.18453009 0.00000000 1 Si Si2 1 2.75788395 1.59226504 0.00000000 1 Rh Rh3 1 -1.37894198 2.38839757 1.84209600 1 Rh Rh4 1 1.37894198 2.38839757 1.84209600 1 Rh Rh5 1 2.75788395 0.00000000 1.84209600 1 [/CIF]
HoRh3Si2
P6/mmm
191
hexagonal
6/mmm
9,063.392941
false
[CIF] data_LaGaPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69047462 _cell_length_b 4.69047462 _cell_length_c 3.72596056 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaPt2 _chemical_formula_sum 'La1 Ga1 Pt2' _cell_volume 81.97318965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 2.34523731 2.34523731 0.00000000 1 Pt Pt2 1 2.34523731 0.00000000 1.86298028 1 Pt Pt3 1 0.00000000 2.34523731 1.86298028 1 [/CIF]
GaLaPt2
P4/mmm
123
tetragonal
4/mmm
12,129.879728
false
[CIF] data_TlZnGaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70053948 _cell_length_b 4.70053948 _cell_length_c 4.70053948 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlZnGaW _chemical_formula_sum 'Tl1 Zn1 Ga1 W1' _cell_volume 73.43923016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66189167 1.66189167 1.66189167 1 Tl Tl1 1 4.98567501 4.98567501 4.98567501 1 W W2 1 3.32378334 3.32378334 3.32378334 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaTlWZn
F-43m
216
cubic
-43m
11,832.963988
false
[CIF] data_TiTcHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38965327 _cell_length_b 5.38965327 _cell_length_c 5.38965327 _cell_angle_alpha 144.73171308 _cell_angle_beta 144.73171308 _cell_angle_gamma 50.73451354 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTcHg _chemical_formula_sum 'Ti1 Tc1 Hg1' _cell_volume 51.92975989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.73042805 1 Tc Tc1 1 0.00000000 -0.00000000 3.03565878 1 Ti Ti2 1 0.00000000 0.00000000 6.71385064 1 [/CIF]
HgTcTi
I4mm
107
tetragonal
4mm
11,107.506853
false
[CIF] data_ZrTaCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47212247 _cell_length_b 4.47212247 _cell_length_c 4.47212247 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaCr2 _chemical_formula_sum 'Zr1 Ta1 Cr2' _cell_volume 63.24498092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58113406 1.58113406 1.58113406 1 Cr Cr1 1 4.74340218 4.74340218 4.74340218 1 Ta Ta2 1 3.16226812 3.16226812 3.16226812 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2TaZr
Fm-3m
225
cubic
m-3m
9,876.466254
false
[CIF] data_KZr2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36316023 _cell_length_b 6.36316023 _cell_length_c 2.75644143 _cell_angle_alpha 98.75168285 _cell_angle_beta 98.75168285 _cell_angle_gamma 115.65959297 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZr2Nb _chemical_formula_sum 'K1 Zr2 Nb1' _cell_volume 96.40617065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 3.38797649 -0.00000000 0.00000000 1 Zr Zr2 1 1.30013893 -2.69311267 1.32074792 1 Zr Zr3 1 1.30013893 2.69311267 1.32074792 1 [/CIF]
KNbZr2
C2/m
12
monoclinic
2/m
5,416.260766
false
[CIF] data_HfSc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26115636 _cell_length_b 5.11897644 _cell_length_c 11.35597266 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc3 _chemical_formula_sum 'Hf2 Sc6' _cell_volume 189.57413850 _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 Hf Hf0 1 1.63057818 0.00000000 8.97305165 1 Hf Hf1 1 0.00000000 2.55948822 2.38292101 1 Sc Sc2 1 0.00000000 0.00000000 6.22063631 1 Sc Sc3 1 1.63057818 0.00000000 3.29229606 1 Sc Sc4 1 0.00000000 0.00000000 0.44945651 1 Sc Sc5 1 0.00000000 2.55948822 8.06367660 1 Sc Sc6 1 1.63057818 2.55948822 5.13533635 1 Sc Sc7 1 1.63057818 2.55948822 10.90651615 1 [/CIF]
Hf2Sc6
Pmmn
59
orthorhombic
mmm
5,489.596488
false
[CIF] data_InTcRu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11576839 _cell_length_b 5.11576839 _cell_length_c 5.11576839 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTcRu4 _chemical_formula_sum 'In1 Tc1 Ru4' _cell_volume 94.67114390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.80869726 1.80869726 1.80869726 1 Ru Ru1 1 2.71184405 2.71184405 4.52294499 1 Ru Ru2 1 2.71184405 4.52294499 2.71184405 1 Ru Ru3 1 4.52294499 2.71184405 2.71184405 1 Ru Ru4 1 4.52294499 4.52294499 4.52294499 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InRu4Tc
F-43m
216
cubic
-43m
10,839.840686
false
[CIF] data_TlTe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97005630 _cell_length_b 5.97005630 _cell_length_c 3.38351319 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlTe2Br _chemical_formula_sum 'Tl1 Te2 Br1' _cell_volume 120.59372974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 0.00000000 2.98502815 1.69175660 1 Te Te2 1 2.98502815 0.00000000 1.69175660 1 Tl Tl3 1 2.98502815 2.98502815 0.00000000 1 [/CIF]
BrTe2Tl
P4/mmm
123
tetragonal
4/mmm
7,428.576424
false
[CIF] data_Ti2HgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95147525 _cell_length_b 4.95147525 _cell_length_c 3.05371778 _cell_angle_alpha 96.97681178 _cell_angle_beta 96.97681178 _cell_angle_gamma 95.89399767 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2HgCl _chemical_formula_sum 'Ti2 Hg1 Cl1' _cell_volume 73.23776087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 3.31658607 -0.00000000 0.00000000 1 Ti Ti2 1 1.38140586 1.83829840 1.50154306 1 Ti Ti3 1 1.38140586 -1.83829839 1.50154306 1 [/CIF]
ClHgTi2
C2/m
12
monoclinic
2/m
7,522.467418
false
[CIF] data_CaYZnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79733626 _cell_length_b 4.79733626 _cell_length_c 4.79733626 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYZnNi _chemical_formula_sum 'Ca1 Y1 Zn1 Ni1' _cell_volume 78.07023443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.39222900 3.39222900 3.39222900 1 Y Y2 1 1.69611450 1.69611450 1.69611450 1 Zn Zn3 1 5.08834350 5.08834350 5.08834350 1 [/CIF]
CaNiYZn
F-43m
216
cubic
-43m
5,382.479671
false
[CIF] data_Tl2ZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89022085 _cell_length_b 4.89022085 _cell_length_c 3.32164239 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2ZnTc _chemical_formula_sum 'Tl2 Zn1 Tc1' _cell_volume 79.43461961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 2.44511043 2.44511043 0.00000000 1 Tl Tl1 1 2.44511043 0.00000000 1.66082120 1 Tl Tl2 1 0.00000000 2.44511043 1.66082120 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
TcTl2Zn
P4/mmm
123
tetragonal
4/mmm
11,979.368268
false
[CIF] data_LaAgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10411357 _cell_length_b 6.10411357 _cell_length_c 6.10411357 _cell_angle_alpha 152.03582088 _cell_angle_beta 140.91129291 _cell_angle_gamma 48.74498441 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAgW _chemical_formula_sum 'La1 Ag1 W1' _cell_volume 66.98285608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.32910189 1 La La1 1 -0.00000000 -0.00000000 3.66372937 1 W W2 1 0.00000000 -0.00000000 7.12742162 1 [/CIF]
AgLaW
Imm2
44
orthorhombic
mm2
10,675.13187
false
[CIF] data_KLaTlCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09060619 _cell_length_b 6.09060619 _cell_length_c 6.09060619 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaTlCo _chemical_formula_sum 'K1 La1 Tl1 Co1' _cell_volume 159.75945166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 2.15335447 2.15335447 2.15335447 1 K K1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 4.30670894 4.30670894 4.30670894 1 Tl Tl3 1 6.46006341 6.46006341 6.46006341 1 [/CIF]
CoKLaTl
F-43m
216
cubic
-43m
4,587.080973
false
[CIF] data_InSn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42686736 _cell_length_b 3.42686736 _cell_length_c 8.49164072 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 96.32000088 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSn2Au _chemical_formula_sum 'In1 Sn2 Au1' _cell_volume 99.11485765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.28590127 0.00000000 4.22824598 1 In In1 1 0.00000000 0.00000000 2.39480318 1 Sn Sn2 1 2.28590127 0.00000000 0.04023212 1 Sn Sn3 1 0.00000000 0.00000000 6.07417989 1 [/CIF]
AuInSn2
Cmm2
35
orthorhombic
mm2
9,201.200143
false
[CIF] data_NaTaAlCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37769179 _cell_length_b 4.37769179 _cell_length_c 4.37769179 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaAlCo _chemical_formula_sum 'Na1 Ta1 Al1 Co1' _cell_volume 59.32265063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.64324332 4.64324333 4.64324333 1 Co Co1 1 3.09549555 3.09549555 3.09549555 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 1.54774777 1.54774777 1.54774778 1 [/CIF]
AlCoNaTa
F-43m
216
cubic
-43m
8,113.447397
false
[CIF] data_TeAs2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96327078 _cell_length_b 4.96327078 _cell_length_c 4.96327078 _cell_angle_alpha 127.64830813 _cell_angle_beta 127.64830813 _cell_angle_gamma 77.19545155 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeAs2Os _chemical_formula_sum 'Te1 As2 Os1' _cell_volume 74.37832601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18943552 -0.00000000 1.93951032 1 As As1 1 -0.00000000 2.18943552 1.93951032 1 Os Os2 1 0.00000000 -0.00000000 3.87902063 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2OsTe
I4/mmm
139
tetragonal
4/mmm
10,441.074177
false
[CIF] data_AgAsPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.34282330 _cell_length_b 10.34282330 _cell_length_c 10.34282330 _cell_angle_alpha 18.90952781 _cell_angle_beta 18.90952781 _cell_angle_gamma 18.90952781 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgAsPb2 _chemical_formula_sum 'Ag1 As1 Pb2' _cell_volume 101.54573492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 15.23258494 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 -0.00000000 0.00000000 22.86735788 1 Pb Pb3 1 0.00000000 0.00000000 7.59781199 1 [/CIF]
AgAsPb2
R-3m
166
trigonal
-3m
9,765.619334
false
[CIF] data_Hg2IrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01786629 _cell_length_b 3.01786629 _cell_length_c 8.26937322 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2IrAu _chemical_formula_sum 'Hg2 Ir1 Au1' _cell_volume 75.31345672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 4.13468661 1 Hg Hg1 1 1.50893315 1.50893315 6.33605396 1 Hg Hg2 1 1.50893315 1.50893315 1.93331926 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuHg2Ir
P4/mmm
123
tetragonal
4/mmm
17,426.229525
false
[CIF] data_RbSb3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74859776 _cell_length_b 5.74859776 _cell_length_c 5.74859776 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSb3Br _chemical_formula_sum 'Rb1 Sb3 Br1' _cell_volume 189.97032424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87429888 0.00000000 1 Sb Sb1 1 0.00000000 0.00000000 2.87429888 1 Sb Sb2 1 2.87429888 0.00000000 0.00000000 1 Br Br3 1 0.00000000 0.00000000 0.00000000 1 Rb Rb4 1 2.87429888 2.87429888 2.87429888 1 [/CIF]
BrRbSb3
Pm-3m
221
cubic
m-3m
4,638.451022
false
[CIF] data_Ba2TiCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58417349 _cell_length_b 3.58417349 _cell_length_c 9.59795586 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TiCr _chemical_formula_sum 'Ba2 Ti1 Cr1' _cell_volume 123.29821659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79208675 1.79208675 8.87660412 1 Ba Ba1 1 0.00000000 0.00000000 3.15959236 1 Cr Cr2 1 1.79208675 1.79208675 5.57540822 1 Ti Ti3 1 0.00000000 0.00000000 6.38328496 1 [/CIF]
Ba2CrTi
P4mm
99
tetragonal
4mm
5,044.017289
false
[CIF] data_VMo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06765216 _cell_length_b 5.06765216 _cell_length_c 5.06765216 _cell_angle_alpha 136.86586052 _cell_angle_beta 136.86586052 _cell_angle_gamma 62.64450409 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMo2Ru _chemical_formula_sum 'V1 Mo2 Ru1' _cell_volume 60.08922031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86281882 0.00000000 2.16453867 1 Mo Mo1 1 -0.00000000 1.86281882 2.16453867 1 Ru Ru2 1 0.00000000 -0.00000000 4.32907733 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo2RuV
I4/mmm
139
tetragonal
4/mmm
9,504.395114
false
[CIF] data_MgHg2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94729560 _cell_length_b 3.94729560 _cell_length_c 5.51938375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgHg2P _chemical_formula_sum 'Mg1 Hg2 P1' _cell_volume 85.99830502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97364780 1.97364780 4.12170413 1 Hg Hg1 1 1.97364780 1.97364780 1.39767962 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.00000000 0.00000000 2.75969188 1 [/CIF]
Hg2MgP
P4/mmm
123
tetragonal
4/mmm
8,813.750532
false
[CIF] data_CrSbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26095016 _cell_length_b 4.26095016 _cell_length_c 3.70690240 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.33355180 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSbPd2 _chemical_formula_sum 'Cr1 Sb1 Pd2' _cell_volume 67.28316550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.48884028 1.52390246 1.85345120 1 Pd Pd2 1 1.48884028 -1.52390246 1.85345120 1 Sb Sb3 1 2.97768055 -0.00000000 0.00000000 1 [/CIF]
CrPd2Sb
Cmmm
65
orthorhombic
mmm
9,541.137404
false
[CIF] data_Al3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47990864 _cell_length_b 3.47990864 _cell_length_c 7.44549662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Se _chemical_formula_sum 'Al3 Se1' _cell_volume 78.08362841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.00912620 5.50953087 1 Al Al1 1 -0.00000002 2.00912620 1.93596575 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 0.00000000 0.00000000 3.72274831 1 [/CIF]
Al3Se
P-6m2
187
hexagonal
-6m2
3,400.557411
false
[CIF] data_NaCr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41415448 _cell_length_b 4.41415448 _cell_length_c 3.00003565 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCr2Mo _chemical_formula_sum 'Na1 Cr2 Mo1' _cell_volume 58.45497395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 2.20707724 1.50001783 1 Cr Cr1 1 2.20707724 0.00000000 1.50001783 1 Mo Mo2 1 2.20707724 2.20707724 0.00000000 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2MoNa
P4/mmm
123
tetragonal
4/mmm
6,333.145403
false
[CIF] data_CaInGaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76789498 _cell_length_b 4.76789498 _cell_length_c 4.76789498 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaInGaRu _chemical_formula_sum 'Ca1 In1 Ga1 Ru1' _cell_volume 76.64168491 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.68570543 1.68570543 1.68570544 1 In In2 1 5.05711630 5.05711630 5.05711631 1 Ru Ru3 1 3.37141087 3.37141087 3.37141087 1 [/CIF]
CaGaInRu
F-43m
216
cubic
-43m
7,056.464229
false
[CIF] data_CdPBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77039306 _cell_length_b 4.77039306 _cell_length_c 4.77039306 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdPBr _chemical_formula_sum 'Cd1 P1 Br1' _cell_volume 76.76221449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68658864 1.68658864 1.68658864 1 Cd Cd1 1 5.05976592 5.05976592 5.05976592 1 P P2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrCdP
F-43m
216
cubic
-43m
4,830.23731
false
[CIF] data_SiNi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12117531 _cell_length_b 4.12117531 _cell_length_c 4.12117531 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiNi2Mo _chemical_formula_sum 'Si1 Ni2 Mo1' _cell_volume 49.49351188 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.91411101 2.91411101 2.91411101 1 Ni Ni1 1 4.37116652 4.37116652 4.37116652 1 Ni Ni2 1 1.45705550 1.45705551 1.45705551 1 Si Si3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
MoNi2Si
Fm-3m
225
cubic
m-3m
8,100.208509
false
[CIF] data_Tl2SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78776153 _cell_length_b 3.78776153 _cell_length_c 7.93257146 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2SnGe _chemical_formula_sum 'Tl2 Sn1 Ge1' _cell_volume 113.80969274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.29769056 1 Sn Sn1 1 1.89388076 1.89388076 5.55646979 1 Tl Tl2 1 0.00000000 0.00000000 7.70623917 1 Tl Tl3 1 1.89388076 1.89388076 2.27102913 1 [/CIF]
GeSnTl2
P4mm
99
tetragonal
4mm
8,755.994633
false
[CIF] data_SrTaCuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85544180 _cell_length_b 4.85544180 _cell_length_c 4.85544180 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaCuAu _chemical_formula_sum 'Sr1 Ta1 Cu1 Au1' _cell_volume 80.94150209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71665791 1.71665791 1.71665791 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.43331582 3.43331582 3.43331582 1 Ta Ta3 1 5.14997373 5.14997373 5.14997373 1 [/CIF]
AuCuSrTa
F-43m
216
cubic
-43m
10,854.243278
false
[CIF] data_YHfZrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89497913 _cell_length_b 4.89497913 _cell_length_c 4.89497913 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfZrIr _chemical_formula_sum 'Y1 Hf1 Zr1 Ir1' _cell_volume 82.93494041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.46127294 3.46127294 3.46127294 1 Ir Ir1 1 5.19190941 5.19190941 5.19190941 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 1.73063647 1.73063647 1.73063647 1 [/CIF]
HfIrYZr
F-43m
216
cubic
-43m
11,028.959618
false
[CIF] data_MgPPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68045655 _cell_length_b 5.65852331 _cell_length_c 3.00206373 _cell_angle_alpha 75.05160401 _cell_angle_beta 74.24425908 _cell_angle_gamma 30.70413691 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPPd _chemical_formula_sum 'Mg1 P1 Pd1' _cell_volume 47.36092549 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09328522 2.15186980 10.49477148 1 P P1 1 2.09328522 2.15186980 3.38466834 1 Pd Pd2 1 2.09328522 2.15186980 7.14893834 1 [/CIF]
MgPPd
Fmm2
42
orthorhombic
mm2
5,669.380582
false
[CIF] data_V8C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24170054 _cell_length_b 6.24170054 _cell_length_c 6.24170054 _cell_angle_alpha 93.36338820 _cell_angle_beta 93.36338820 _cell_angle_gamma 151.96528964 _symmetry_Int_Tables_number 1 _chemical_formula_structural V8C _chemical_formula_sum 'V8 C1' _cell_volume 110.88781682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 1.30475938 -1.30475938 1.51183844 1 V V2 1 -1.30475938 1.30475938 1.51183844 1 V V3 1 2.79741280 0.00000000 0.00000000 1 V V4 1 1.30475938 1.30475938 1.51183844 1 V V5 1 -0.00000000 2.79741280 -0.00000000 1 V V6 1 2.97736452 2.97736452 0.00000000 1 V V7 1 5.76683500 0.00000000 0.00000000 1 V V8 1 -0.00000000 5.76683500 0.00000000 1 [/CIF]
CV8
I4/mmm
139
tetragonal
4/mmm
6,282.629268
false
[CIF] data_MgCuB3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25210684 _cell_length_b 4.25210684 _cell_length_c 4.25210684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuB3 _chemical_formula_sum 'Mg1 Cu1 B3' _cell_volume 76.87984600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 1 0.00000000 2.12605342 0.00000000 1 B B2 1 0.00000000 0.00000000 2.12605342 1 B B3 1 2.12605342 0.00000000 0.00000000 1 Cu Cu4 1 2.12605342 2.12605342 2.12605342 1 [/CIF]
B3CuMg
Pm-3m
221
cubic
m-3m
2,598.031753
false
[CIF] data_LaPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00472145 _cell_length_b 5.00472145 _cell_length_c 5.00472145 _cell_angle_alpha 59.17863197 _cell_angle_beta 59.17863197 _cell_angle_gamma 59.17863197 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPd _chemical_formula_sum 'La2 Pd2' _cell_volume 86.97999886 _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 -0.00000000 -0.00000000 4.63462973 1 La La1 1 0.00000000 0.00000000 7.69993150 1 Pd Pd2 1 -0.00000000 -0.00000000 1.52761111 1 Pd Pd3 1 -0.00000000 -0.00000000 10.80695012 1 [/CIF]
La6Pd6
R-3m
166
trigonal
-3m
9,367.039146
false
[CIF] data_MgSi2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77636803 _cell_length_b 4.77636803 _cell_length_c 4.77636803 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSi2Cl _chemical_formula_sum 'Mg1 Si2 Cl1' _cell_volume 77.05101236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.37740222 3.37740222 3.37740222 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.68870111 1.68870111 1.68870111 1 Si Si3 1 5.06610333 5.06610333 5.06610333 1 [/CIF]
ClMgSi2
Fm-3m
225
cubic
m-3m
2,498.404986
false
[CIF] data_RbCaDy2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07256374 _cell_length_b 6.07256374 _cell_length_c 6.07256374 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCaDy2 _chemical_formula_sum 'Rb1 Ca1 Dy2' _cell_volume 158.34386753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Dy Dy1 1 2.14697550 2.14697550 2.14697550 1 Dy Dy2 1 6.44092650 6.44092650 6.44092650 1 Rb Rb3 1 4.29395100 4.29395100 4.29395100 1 [/CIF]
CaDy2Rb
Fm-3m
225
cubic
m-3m
4,724.836609
false
[CIF] data_CaTi2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34184081 _cell_length_b 5.34184081 _cell_length_c 3.00794003 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.34314021 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2Nb _chemical_formula_sum 'Ca1 Ti2 Nb1' _cell_volume 81.47111468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 3.12690020 0.00000000 0.00000000 1 Ti Ti2 1 1.56345010 -2.16551139 1.50397001 1 Ti Ti3 1 1.56345010 2.16551140 1.50397001 1 [/CIF]
CaNbTi2
Cmmm
65
orthorhombic
mmm
4,661.723443
false
[CIF] data_CoCuRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66773097 _cell_length_b 3.71163879 _cell_length_c 5.15821679 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.89922440 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoCuRu2 _chemical_formula_sum 'Co1 Cu1 Ru2' _cell_volume 51.06858645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.03148830 0.00000000 2.63465815 1 Cu Cu1 1 1.26558267 1.85581940 3.81041876 1 Ru Ru2 1 2.66079597 0.00000000 0.02225656 1 Ru Ru3 1 1.31914367 1.85581940 1.26903877 1 [/CIF]
CoCuRu2
Pm
6
monoclinic
m
10,555.272674
false
[CIF] data_Cu2AsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91005010 _cell_length_b 3.91005010 _cell_length_c 5.42119104 _cell_angle_alpha 103.03898957 _cell_angle_beta 103.03898957 _cell_angle_gamma 47.16531154 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2AsP _chemical_formula_sum 'Cu2 As1 P1' _cell_volume 58.90835272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.91622105 -0.00000000 2.62717904 1 Cu Cu1 1 5.04614235 -0.00000000 1.12454302 1 Cu Cu2 1 0.78629976 -0.00000000 4.12981506 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsCu2P
C2/m
12
monoclinic
2/m
6,567.568075
false
[CIF] data_BaLi2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70937881 _cell_length_b 3.70937881 _cell_length_c 6.50853880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi2Pt _chemical_formula_sum 'Ba1 Li2 Pt1' _cell_volume 89.55418206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 1.85468941 1.85468941 2.17227051 1 Li Li2 1 1.85468941 1.85468941 4.33626829 1 Pt Pt3 1 0.00000000 0.00000000 3.25426940 1 [/CIF]
BaLi2Pt
P4/mmm
123
tetragonal
4/mmm
6,421.063113
false
[CIF] data_ZnSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28855313 _cell_length_b 3.99741364 _cell_length_c 7.33282969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSb _chemical_formula_sum 'Zn2 Sb2' _cell_volume 96.39523160 _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 Sb Sb0 1 0.00000000 0.00000000 5.27213560 1 Sb Sb1 1 1.64427657 1.99870682 2.06069409 1 Zn Zn2 1 0.00000000 0.00000000 0.73993231 1 Zn Zn3 1 1.64427657 1.99870682 6.59289738 1 [/CIF]
Sb2Zn2
Pmmn
59
orthorhombic
mmm
6,447.482428
false
[CIF] data_MgBeCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81887051 _cell_length_b 4.81887051 _cell_length_c 3.33901998 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.22806350 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBeCd2 _chemical_formula_sum 'Mg1 Be1 Cd2' _cell_volume 74.81460999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 1.46296396 1.91444893 1.66950999 1 Cd Cd2 1 1.46296396 -1.91444893 1.66950999 1 Mg Mg3 1 2.92592791 -0.00000000 0.00000000 1 [/CIF]
BeCd2Mg
Cmmm
65
orthorhombic
mmm
5,729.498508
false
[CIF] data_La2CdSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87427868 _cell_length_b 7.87427868 _cell_length_c 7.87427868 _cell_angle_alpha 110.88918497 _cell_angle_beta 110.88918497 _cell_angle_gamma 106.67106014 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CdSe4 _chemical_formula_sum 'La4 Cd2 Se8' _cell_volume 375.17733592 _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 -1.23308677 2.23315700 5.87743875 1 La La1 1 2.23315700 3.23322723 -1.17548775 1 La La2 1 5.69940077 2.23315700 1.17548775 1 La La3 1 2.23315700 1.23308677 3.52646325 1 Cd Cd4 1 0.00000000 4.46631400 2.35097550 1 Cd Cd5 1 0.00000000 0.00000000 0.00000000 1 Se Se6 1 -0.61987079 1.74070122 2.92050402 1 Se Se7 1 2.72561278 0.61987079 0.56952852 1 Se Se8 1 1.74070122 0.61987079 6.48339798 1 Se Se9 1 5.08618479 2.72561278 -1.78144698 1 Se Se10 1 1.74070122 3.84644321 5.27147952 1 Se Se11 1 0.61987079 6.20701522 -0.56952852 1 Se Se12 1 3.84644321 -1.74070122 4.13242248 1 Se Se13 1 2.72561278 3.84644321 1.78144698 1 [/CIF]
Cd2La4Se8
I-42d
122
tetragonal
-42m
6,250.076018
false
[CIF] data_TePbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40312552 _cell_length_b 5.40312552 _cell_length_c 5.40312552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePbSe3 _chemical_formula_sum 'Te1 Pb1 Se3' _cell_volume 157.73757878 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.70156276 2.70156276 2.70156276 1 Te Te1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 2.70156276 0.00000000 2.70156276 1 Se Se3 1 2.70156276 2.70156276 0.00000000 1 Se Se4 1 0.00000000 2.70156276 2.70156276 1 [/CIF]
PbSe3Te
Pm-3m
221
cubic
m-3m
6,018.204292
false