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_Ni3Te2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11663082 _cell_length_b 3.79863100 _cell_length_c 7.53035085 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.32803408 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3Te2 _chemical_formula_sum 'Ni6 Te4' _cell_volume 174.91937476 _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 Ni Ni0 1 -0.07346915 0.94965775 4.69539367 1 Ni Ni1 1 -0.11633718 2.84897325 6.56559389 1 Ni Ni2 1 1.76815411 2.84897325 1.01272835 1 Ni Ni3 1 4.17394960 0.94965775 6.51559976 1 Ni Ni4 1 6.05844089 0.94965775 0.96273423 1 Ni Ni5 1 6.01557286 2.84897325 2.83293445 1 Te Te6 1 1.65099138 0.94965775 2.86524634 1 Te Te7 1 1.59967267 0.94965775 6.63268032 1 Te Te8 1 4.34243103 2.84897325 0.89564779 1 Te Te9 1 4.29111233 2.84897325 4.66308178 1 [/CIF]
Ni6Te4
P2_1/m
11
monoclinic
2/m
8,188.431061
false
[CIF] data_GeRhSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15677802 _cell_length_b 6.15677802 _cell_length_c 6.15677802 _cell_angle_alpha 151.45514214 _cell_angle_beta 151.45514214 _cell_angle_gamma 40.80951482 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeRhSe _chemical_formula_sum 'Ge1 Rh1 Se1' _cell_volume 53.17730945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.21920949 1 Rh Rh1 1 0.00000000 0.00000000 3.85234431 1 Se Se2 1 -0.00000000 0.00000000 8.01028197 1 [/CIF]
GeRhSe
I4mm
107
tetragonal
4mm
7,947.469671
false
[CIF] data_SrLaMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75269515 _cell_length_b 5.75269515 _cell_length_c 5.75269515 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaMg2 _chemical_formula_sum 'Sr1 La1 Mg2' _cell_volume 134.61674423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.06776975 4.06776975 4.06776975 1 Mg Mg1 1 2.03388488 2.03388488 2.03388488 1 Mg Mg2 1 6.10165463 6.10165463 6.10165463 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaMg2Sr
Fm-3m
225
cubic
m-3m
3,393.880896
false
[CIF] data_ZrTiRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55038685 _cell_length_b 4.55038685 _cell_length_c 4.55038685 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiRe2 _chemical_formula_sum 'Zr1 Ti1 Re2' _cell_volume 66.62388620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 1.60880470 1.60880470 1.60880470 1 Re Re1 1 4.82641410 4.82641410 4.82641410 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 3.21760940 3.21760940 3.21760940 1 [/CIF]
Re2TiZr
Fm-3m
225
cubic
m-3m
12,748.791517
false
[CIF] data_Mg2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90755728 _cell_length_b 2.90755728 _cell_length_c 7.06530468 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Os _chemical_formula_sum 'Mg2 Os1' _cell_volume 51.72709460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45377864 0.83933949 4.88932974 1 Mg Mg1 1 0.00000000 1.67867898 2.17597494 1 Os Os2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2Os
P-3m1
164
trigonal
-3m
7,667.222641
false
[CIF] data_Mg2CuMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69300457 _cell_length_b 4.50350867 _cell_length_c 5.50625468 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.27268715 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CuMo _chemical_formula_sum 'Mg2 Cu1 Mo1' _cell_volume 65.70922065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 1.92441593 2.25175434 1.34673625 1 Mg Mg2 1 -0.21335926 2.25175434 4.07125405 1 Mo Mo3 1 0.85552834 0.00000000 2.70899515 1 [/CIF]
CuMg2Mo
P2/m
10
monoclinic
2/m
5,259.303717
false
[CIF] data_LiBeZnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20512529 _cell_length_b 4.20512529 _cell_length_c 4.20512529 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeZnW _chemical_formula_sum 'Li1 Be1 Zn1 W1' _cell_volume 52.58015025 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48673630 1.48673630 1.48673631 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 2.97347261 2.97347261 2.97347261 1 Zn Zn3 1 4.46020891 4.46020891 4.46020891 1 [/CIF]
BeLiWZn
F-43m
216
cubic
-43m
8,374.4612
false
[CIF] data_Co2CuAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20022948 _cell_length_b 4.20022948 _cell_length_c 4.20022948 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2CuAg _chemical_formula_sum 'Co2 Cu1 Ag1' _cell_volume 52.39671495 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48500538 1.48500538 1.48500538 1 Co Co1 1 4.45501613 4.45501613 4.45501613 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 2.97001075 2.97001075 2.97001075 1 [/CIF]
AgCo2Cu
F-43m
216
cubic
-43m
9,167.783159
false
[CIF] data_TaAlFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68808801 _cell_length_b 4.22165990 _cell_length_c 5.00661433 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.89117134 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlFe2 _chemical_formula_sum 'Ta1 Al1 Fe2' _cell_volume 55.38401271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.34420979 0.00000000 3.81203006 1 Fe Fe1 1 1.48549326 2.11082995 4.84948725 1 Fe Fe2 1 1.92909317 0.00000000 1.17876981 1 Ta Ta3 1 0.85740536 2.11082995 2.36077672 1 [/CIF]
AlFe2Ta
Pm
6
monoclinic
m
9,582.919422
false
[CIF] data_TlGeAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63474890 _cell_length_b 5.63474890 _cell_length_c 5.63474890 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlGeAu4 _chemical_formula_sum 'Tl1 Ge1 Au4' _cell_volume 126.50529548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.98165833 2.98707999 2.98707999 1 Au Au1 1 2.98707999 2.98707999 4.98165833 1 Au Au2 1 2.98707999 4.98165833 2.98707999 1 Au Au3 1 4.98165833 4.98165833 4.98165833 1 Ge Ge4 1 0.00000000 0.00000000 0.00000000 1 Tl Tl5 1 1.99218458 1.99218458 1.99218458 1 [/CIF]
Au4GeTl
F-43m
216
cubic
-43m
13,977.997805
false
[CIF] data_Na3ZrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11630881 _cell_length_b 6.11630881 _cell_length_c 6.11630881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3ZrAu _chemical_formula_sum 'Na3 Zr1 Au1' _cell_volume 228.80642418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.05815440 0.00000000 1 Na Na1 1 0.00000000 0.00000000 3.05815440 1 Na Na2 1 3.05815440 0.00000000 0.00000000 1 Au Au3 1 3.05815440 3.05815440 3.05815440 1 Zr Zr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuNa3Zr
Pm-3m
221
cubic
m-3m
2,592.051035
false
[CIF] data_LiLa4Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52944158 _cell_length_b 6.52944158 _cell_length_c 6.52944158 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa4Sb _chemical_formula_sum 'Li1 La4 Sb1' _cell_volume 196.83989475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.49250257 3.49250257 5.74152227 1 La La1 1 3.49250257 5.74152227 3.49250257 1 La La2 1 5.74152227 3.49250257 3.49250257 1 La La3 1 5.74152227 5.74152227 5.74152227 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 Sb Sb5 1 2.30850621 2.30850621 2.30850621 1 [/CIF]
La4LiSb
F-43m
216
cubic
-43m
5,772.93987
false
[CIF] data_CaAgPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55701854 _cell_length_b 3.55701854 _cell_length_c 6.06617635 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAgPt2 _chemical_formula_sum 'Ca1 Ag1 Pt2' _cell_volume 76.75157375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77850927 1.77850927 2.83924096 1 Ca Ca1 1 0.00000000 0.00000000 4.63458142 1 Pt Pt2 1 1.77850927 1.77850927 0.12405058 1 Pt Pt3 1 0.00000000 0.00000000 1.50139157 1 [/CIF]
AgCaPt2
P4mm
99
tetragonal
4mm
11,642.232305
false
[CIF] data_ZrTc2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05825461 _cell_length_b 4.87294299 _cell_length_c 4.77840112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.04965613 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTc2Br _chemical_formula_sum 'Zr1 Tc2 Br1' _cell_volume 71.21105342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.48592774 2.43647150 3.52187206 1 Tc Tc2 1 2.56818561 2.43647150 1.25652727 1 Zr Zr3 1 1.52705667 0.00000000 2.38919966 1 [/CIF]
BrTc2Zr
P2/m
10
monoclinic
2/m
8,603.15805
false
[CIF] data_CsLa3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74904430 _cell_length_b 5.74904430 _cell_length_c 5.74904430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLa3Mo _chemical_formula_sum 'Cs1 La3 Mo1' _cell_volume 190.01459726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 2.87452215 2.87452215 2.87452215 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 2.87452215 0.00000000 2.87452215 1 La La3 1 2.87452215 2.87452215 0.00000000 1 La La4 1 0.00000000 2.87452215 2.87452215 1 [/CIF]
CsLa3Mo
Pm-3m
221
cubic
m-3m
5,641.744991
false
[CIF] data_CaIrSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32908559 _cell_length_b 6.32908559 _cell_length_c 6.32908559 _cell_angle_alpha 37.57742496 _cell_angle_beta 37.57742496 _cell_angle_gamma 37.57742496 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIrSe2 _chemical_formula_sum 'Ca1 Ir1 Se2' _cell_volume 84.56946010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 -0.00000000 -0.00000000 8.81265791 1 Se Se2 1 0.00000000 0.00000000 13.55391099 1 Se Se3 1 -0.00000000 0.00000000 4.07140483 1 [/CIF]
CaIrSe2
R-3m
166
trigonal
-3m
7,671.272138
false
[CIF] data_TiHgRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84335330 _cell_length_b 4.84335330 _cell_length_c 4.84335330 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiHgRh3 _chemical_formula_sum 'Ti1 Hg1 Rh3' _cell_volume 113.61572650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.42167665 0.00000000 2.42167665 1 Rh Rh1 1 2.42167665 2.42167665 0.00000000 1 Rh Rh2 1 0.00000000 2.42167665 2.42167665 1 Hg Hg3 1 2.42167665 2.42167665 2.42167665 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgRh3Ti
Pm-3m
221
cubic
m-3m
8,143.312481
false
[CIF] data_ZnTcBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36076490 _cell_length_b 3.36076490 _cell_length_c 8.20564892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnTcBi2 _chemical_formula_sum 'Zn1 Tc1 Bi2' _cell_volume 92.68067693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.68038245 1.68038245 2.39272086 1 Bi Bi1 1 1.68038245 1.68038245 5.81292806 1 Tc Tc2 1 0.00000000 0.00000000 4.10282446 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2TcZn
P4/mmm
123
tetragonal
4/mmm
10,431.989945
false
[CIF] data_Si2SnAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49168720 _cell_length_b 5.49168720 _cell_length_c 5.49168720 _cell_angle_alpha 143.64155583 _cell_angle_beta 125.50658635 _cell_angle_gamma 67.28667877 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2SnAs _chemical_formula_sum 'Si2 Sn1 As1' _cell_volume 78.77737883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.00000000 2.51421970 2.55983405 1 Si Si2 1 1.71335367 -0.00000000 2.01200877 1 Sn Sn3 1 -0.00000000 0.00000000 4.57184282 1 [/CIF]
AsSi2Sn
Immm
71
orthorhombic
mmm
5,265.55951
false
[CIF] data_TiSn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09842166 _cell_length_b 9.07640312 _cell_length_c 9.07640312 _cell_angle_alpha 20.98529630 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSn5 _chemical_formula_sum 'Ti1 Sn5' _cell_volume 150.41876225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.54921083 0.00000000 17.75876029 1 Sn Sn1 1 2.54921083 -0.00000000 11.71018971 1 Sn Sn2 1 2.54921083 -0.00000000 6.17668810 1 Sn Sn3 1 0.00000000 0.00000000 9.57703820 1 Sn Sn4 1 0.00000000 -0.00000000 4.28029274 1 Ti Ti5 1 0.00000000 -0.00000000 15.94431820 1 [/CIF]
Sn5Ti
Amm2
38
orthorhombic
mm2
7,080.885194
false
[CIF] data_Mg2Sn9O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.19071087 _cell_length_b 8.19071087 _cell_length_c 15.78239637 _cell_angle_alpha 107.07867554 _cell_angle_beta 107.07867554 _cell_angle_gamma 22.53382669 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Sn9O13 _chemical_formula_sum 'Mg2 Sn9 O13' _cell_volume 387.14425523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.47393677 -0.00000000 11.51109352 1 Mg Mg1 1 4.86564643 -0.00000000 3.54705146 1 Sn Sn2 1 5.66979160 -0.00000000 7.52907249 1 Sn Sn3 1 1.03883107 -0.00000000 13.39414467 1 Sn Sn4 1 10.30075213 -0.00000000 1.66400031 1 Sn Sn5 1 0.34209944 -0.00000000 9.38003473 1 Sn Sn6 1 10.99748376 -0.00000000 5.67811025 1 Sn Sn7 1 -3.68487412 -0.00000000 13.35434599 1 Sn Sn8 1 15.02445733 -0.00000000 1.70379899 1 Sn Sn9 1 11.45435290 -0.00000000 10.14024518 1 Sn Sn10 1 -0.11476970 -0.00000000 4.91789980 1 O O11 1 0.00000000 -0.00000000 0.00000000 1 O O12 1 -2.89861069 -0.00000000 11.34617672 1 O O13 1 14.23819389 0.00000000 3.71196826 1 O O14 1 5.66437347 -0.00000000 13.60202236 1 O O15 1 5.67520974 -0.00000000 1.45612262 1 O O16 1 3.04800565 -0.00000000 12.60901299 1 O O17 1 8.29157756 -0.00000000 2.44913199 1 O O18 1 -0.11127817 -0.00000000 11.46566310 1 O O19 1 11.45086138 -0.00000000 3.59248188 1 O O20 1 6.84360601 -0.00000000 9.29188435 1 O O21 1 4.49597719 -0.00000000 5.76626063 1 O O22 1 12.52341690 -0.00000000 8.23919955 1 O O23 1 -1.18383370 -0.00000000 6.81894543 1 [/CIF]
Mg2O13Sn9
C2/m
12
monoclinic
2/m
5,683.16481
false
[CIF] data_KCoTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34042764 _cell_length_b 4.34042764 _cell_length_c 4.34042764 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCoTc _chemical_formula_sum 'K1 Co1 Tc1' _cell_volume 57.82059607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06914582 3.06914582 3.06914582 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.53457291 1.53457291 1.53457291 1 [/CIF]
CoKTc
F-43m
216
cubic
-43m
5,655.81745
false
[CIF] data_OsW2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31682157 _cell_length_b 3.31682157 _cell_length_c 5.91894137 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsW2Au _chemical_formula_sum 'Os1 W2 Au1' _cell_volume 65.11608123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65841079 1.65841079 2.96012591 1 Os Os1 1 0.00000000 0.00000000 4.58240090 1 W W2 1 1.65841079 1.65841079 5.85257784 1 W W3 1 0.00000000 0.00000000 1.40224871 1 [/CIF]
AuOsW2
P4mm
99
tetragonal
4mm
19,250.268285
false
[CIF] data_Re2TeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15978082 _cell_length_b 3.15978082 _cell_length_c 6.80623505 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2TeW _chemical_formula_sum 'Re2 Te1 W1' _cell_volume 67.95491293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 1.57989041 1.57989041 4.95567296 1 Re Re1 1 1.57989041 1.57989041 1.85056209 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 3.40311752 1 [/CIF]
Re2TeW
P4/mmm
123
tetragonal
4/mmm
16,710.584032
false
[CIF] data_BaCaFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46678758 _cell_length_b 7.46678758 _cell_length_c 7.46678758 _cell_angle_alpha 149.94482791 _cell_angle_beta 149.94482791 _cell_angle_gamma 43.02239545 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaFe _chemical_formula_sum 'Ba1 Ca1 Fe1' _cell_volume 104.14958234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 13.47421466 1 Ca Ca1 1 0.00000000 0.00000000 9.86745276 1 Fe Fe2 1 -0.00000000 0.00000000 4.44511410 1 [/CIF]
BaCaFe
I4mm
107
tetragonal
4mm
3,718.889011
false
[CIF] data_AlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74069169 _cell_length_b 5.29159567 _cell_length_c 3.77191244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAs _chemical_formula_sum 'Al2 As2' _cell_volume 74.66209459 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 2.87598056 1 Al Al1 1 1.87034585 2.64579784 0.89593188 1 As As2 1 0.00000000 2.64579784 2.78935075 1 As As3 1 1.87034585 0.00000000 0.98256169 1 [/CIF]
Al2As2
Pmmn
59
orthorhombic
mmm
4,532.800826
false
[CIF] data_YNiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53816228 _cell_length_b 4.53816228 _cell_length_c 3.66173630 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiPb _chemical_formula_sum 'Y1 Ni1 Pb1' _cell_volume 65.30970775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 0.00000000 2.62010921 0.00000000 1 Y Y2 1 2.26908114 1.31005461 1.83086815 1 [/CIF]
NiPbY
P-6m2
187
hexagonal
-6m2
9,020.986858
false
[CIF] data_NaCoNiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31437784 _cell_length_b 4.31437784 _cell_length_c 4.31437784 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCoNiPd _chemical_formula_sum 'Na1 Co1 Ni1 Pd1' _cell_volume 56.78577184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.05072583 3.05072583 3.05072583 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 4.57608874 4.57608874 4.57608874 1 Pd Pd3 1 1.52536292 1.52536291 1.52536292 1 [/CIF]
CoNaNiPd
F-43m
216
cubic
-43m
7,223.878807
false
[CIF] data_LiB3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14579805 _cell_length_b 7.96648216 _cell_length_c 16.95204990 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.75092557 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiB3Br _chemical_formula_sum 'Li4 B12 Br4' _cell_volume 424.79788750 _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 B B0 1 0.91908263 1.99162054 10.64376903 1 B B1 1 2.00454612 5.97486162 6.30682496 1 B B2 1 2.12074618 7.54617861 5.78152131 1 B B3 1 0.80288257 3.56293753 11.16907268 1 B B4 1 0.80288257 0.42030355 11.16907268 1 B B5 1 2.12074618 4.40354463 5.78152131 1 B B6 1 1.30305948 1.99162054 16.38841923 1 B B7 1 1.62056927 5.97486162 0.56217476 1 B B8 1 2.37557080 0.26924599 11.25747274 1 B B9 1 0.54805795 4.25248707 5.69312125 1 B B10 1 0.54805795 7.69723617 5.69312125 1 B B11 1 2.37557080 3.71399509 11.25747274 1 Br Br12 1 1.42697195 1.99162054 8.39617772 1 Br Br13 1 1.49665680 5.97486162 8.55441627 1 Br Br14 1 2.86341859 1.99162054 14.88280493 1 Br Br15 1 0.06021016 5.97486162 2.06778906 1 Li Li16 1 0.00000000 0.00000000 0.00000000 1 Li Li17 1 0.00000000 3.98324108 0.00000000 1 Li Li18 1 -0.11108465 0.00000000 8.47529700 1 Li Li19 1 -0.11108465 3.98324108 8.47529700 1 [/CIF]
B12Br4Li4
P2_1/m
11
monoclinic
2/m
1,865.03544
false
[CIF] data_AlZnCrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28952124 _cell_length_b 4.28952124 _cell_length_c 4.28952124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnCrMo _chemical_formula_sum 'Al1 Zn1 Cr1 Mo1' _cell_volume 55.80992918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 4.54972434 4.54972434 4.54972434 1 Mo Mo2 1 3.03314956 3.03314956 3.03314956 1 Zn Zn3 1 1.51657478 1.51657478 1.51657478 1 [/CIF]
AlCrMoZn
F-43m
216
cubic
-43m
7,150.283707
false
[CIF] data_CoPBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74269697 _cell_length_b 4.74269697 _cell_length_c 4.74269697 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoPBr2 _chemical_formula_sum 'Co1 P1 Br2' _cell_volume 75.43295705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.03038979 5.03038979 5.03038979 1 Br Br1 1 1.67679660 1.67679660 1.67679660 1 Co Co2 1 3.35359319 3.35359319 3.35359319 1 P P3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
Br2CoP
Fm-3m
225
cubic
m-3m
5,497.08586
false
[CIF] data_Tl2ZnB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33095777 _cell_length_b 4.03119415 _cell_length_c 5.86388383 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.53001602 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2ZnB _chemical_formula_sum 'Tl2 Zn1 B1' _cell_volume 95.87503028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19567515 0.00000000 1.85588064 1 Tl Tl1 1 2.27426291 2.01559708 4.80996422 1 Tl Tl2 1 0.04090029 0.00000000 2.82627758 1 Zn Zn3 1 2.20365100 2.01559708 1.49079820 1 [/CIF]
BTl2Zn
Pm
6
monoclinic
m
8,399.382385
false
[CIF] data_Ti(MnHg)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21404490 _cell_length_b 7.21404490 _cell_length_c 7.21404490 _cell_angle_alpha 149.78393150 _cell_angle_beta 149.78393150 _cell_angle_gamma 43.25866045 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(MnHg)2 _chemical_formula_sum 'Ti1 Mn2 Hg2' _cell_volume 94.83502173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 -0.00000000 0.00000000 8.09638569 1 Hg Hg1 1 0.00000000 -0.00000000 5.31579227 1 Mn Mn2 1 -0.00000000 1.88026786 3.35304449 1 Mn Mn3 1 1.88026786 0.00000000 3.35304449 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2Mn2Ti
I4/mmm
139
tetragonal
4/mmm
9,786.612679
false
[CIF] data_TlCo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92793917 _cell_length_b 2.92793917 _cell_length_c 6.58831430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCo3 _chemical_formula_sum 'Tl1 Co3' _cell_volume 56.48048388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46396959 1.46396959 1.29496730 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 1.46396959 1.46396959 5.29334700 1 Tl Tl3 1 0.00000000 0.00000000 3.29415715 1 [/CIF]
Co3Tl
P4/mmm
123
tetragonal
4/mmm
11,206.86348
false
[CIF] data_AsPt2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85276396 _cell_length_b 2.85276396 _cell_length_c 9.60407768 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.98723590 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPt2Au _chemical_formula_sum 'As1 Pt2 Au1' _cell_volume 67.69768496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 0.00000000 0.00000000 4.80203884 1 Pt Pt2 1 1.42665716 0.00000000 7.28464644 1 Pt Pt3 1 1.42665716 0.00000000 2.31943124 1 [/CIF]
AsAuPt2
Cmmm
65
orthorhombic
mmm
16,239.405138
false
[CIF] data_GaReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71727316 _cell_length_b 2.71727316 _cell_length_c 6.92447039 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaReNi2 _chemical_formula_sum 'Ga1 Re1 Ni2' _cell_volume 51.12733556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.36513727 1 Ni Ni1 1 1.35863658 1.35863658 0.01757043 1 Ni Ni2 1 0.00000000 0.00000000 1.68396071 1 Re Re3 1 1.35863658 1.35863658 3.32003718 1 [/CIF]
GaNi2Re
P4mm
99
tetragonal
4mm
12,124.768948
false
[CIF] data_CdSnPtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80872304 _cell_length_b 4.80872304 _cell_length_c 4.80872304 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSnPtAu _chemical_formula_sum 'Cd1 Sn1 Pt1 Au1' _cell_volume 78.62746888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70014033 1.70014034 1.70014034 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 3.40028067 3.40028067 3.40028067 1 Sn Sn3 1 5.10042100 5.10042101 5.10042101 1 [/CIF]
AuCdPtSn
F-43m
216
cubic
-43m
13,160.804364
false
[CIF] data_BaCaAlPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73582285 _cell_length_b 5.73582285 _cell_length_c 5.73582285 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaAlPb _chemical_formula_sum 'Ba1 Ca1 Al1 Pb1' _cell_volume 133.43574677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 4.05583923 4.05583923 4.05583923 1 Ca Ca2 1 2.02791962 2.02791962 2.02791962 1 Pb Pb3 1 6.08375885 6.08375885 6.08375885 1 [/CIF]
AlBaCaPb
F-43m
216
cubic
-43m
5,121.982251
false
[CIF] data_HfNiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51661482 _cell_length_b 4.51661482 _cell_length_c 4.51661482 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNiGe2 _chemical_formula_sum 'Hf1 Ni1 Ge2' _cell_volume 65.15146248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.79059345 4.79059346 4.79059346 1 Ge Ge1 1 1.59686448 1.59686448 1.59686448 1 Hf Hf2 1 3.19372897 3.19372897 3.19372897 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2HfNi
Fm-3m
225
cubic
m-3m
9,747.984052
false
[CIF] data_La2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60921871 _cell_length_b 6.60921871 _cell_length_c 8.83179715 _cell_angle_alpha 93.10870862 _cell_angle_beta 93.10870862 _cell_angle_gamma 32.69786969 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Pb _chemical_formula_sum 'La4 Pb2' _cell_volume 208.07336365 _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 0.10081566 -0.00000000 8.51489309 1 La La1 1 7.99272887 -0.00000000 2.97298081 1 La La2 1 3.40215025 -0.00000000 5.95434283 1 La La3 1 4.88202097 -0.00000000 2.38169655 1 Pb Pb4 1 -0.12281963 0.00000000 5.19722215 1 Pb Pb5 1 9.31364736 -0.00000000 8.77997631 1 [/CIF]
La4Pb2
Cm
8
monoclinic
m
7,741.304312
false
[CIF] data_ScPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31799551 _cell_length_b 5.31799551 _cell_length_c 5.31799551 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPt2 _chemical_formula_sum 'Sc2 Pt4' _cell_volume 106.34789596 _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 Pt Pt0 1 4.70048836 2.82029302 2.82029302 1 Pt Pt1 1 2.82029302 4.70048836 2.82029302 1 Pt Pt2 1 2.82029302 2.82029302 4.70048836 1 Pt Pt3 1 4.70048836 4.70048836 4.70048836 1 Sc Sc4 1 1.88019535 1.88019535 1.88019535 1 Sc Sc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt4Sc2
Fd-3m
227
cubic
m-3m
13,588.23789
false
[CIF] data_KNbTlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30761933 _cell_length_b 5.30761933 _cell_length_c 5.30761933 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNbTlSn _chemical_formula_sum 'K1 Nb1 Tl1 Sn1' _cell_volume 105.72660905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.75305362 3.75305362 3.75305362 1 Sn Sn2 1 1.87652681 1.87652681 1.87652681 1 Tl Tl3 1 5.62958043 5.62958043 5.62958043 1 [/CIF]
KNbSnTl
F-43m
216
cubic
-43m
7,147.755723
false
[CIF] data_La2CoSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04784046 _cell_length_b 5.04784046 _cell_length_c 4.16803318 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CoSn _chemical_formula_sum 'La2 Co1 Sn1' _cell_volume 106.20437516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.00000000 2.52392023 2.08401659 1 La La2 1 2.52392023 0.00000000 2.08401659 1 Sn Sn3 1 2.52392023 2.52392023 0.00000000 1 [/CIF]
CoLa2Sn
P4/mmm
123
tetragonal
4/mmm
7,121.169754
false
[CIF] data_LiBeNbSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55527507 _cell_length_b 4.55527507 _cell_length_c 4.55527507 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeNbSn _chemical_formula_sum 'Li1 Be1 Nb1 Sn1' _cell_volume 66.83882740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61053295 1.61053295 1.61053295 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 4.83159884 4.83159884 4.83159884 1 Sn Sn3 1 3.22106589 3.22106589 3.22106589 1 [/CIF]
BeLiNbSn
F-43m
216
cubic
-43m
5,653.721988
false
[CIF] data_SrGaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14664463 _cell_length_b 5.14664463 _cell_length_c 5.14664463 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGaPb _chemical_formula_sum 'Sr1 Ga1 Pb1' _cell_volume 96.39567483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 1.81961366 1.81961366 1.81961366 1 Sr Sr2 1 5.45884098 5.45884098 5.45884098 1 [/CIF]
GaPbSr
F-43m
216
cubic
-43m
6,279.720475
false
[CIF] data_NaTlVFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51343180 _cell_length_b 4.51343180 _cell_length_c 4.51343180 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTlVFe _chemical_formula_sum 'Na1 Tl1 V1 Fe1' _cell_volume 65.01381553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.19147823 3.19147823 3.19147823 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 4.78721735 4.78721735 4.78721735 1 V V3 1 1.59573911 1.59573911 1.59573912 1 [/CIF]
FeNaTlV
F-43m
216
cubic
-43m
8,534.878545
false
[CIF] data_LiFeP3H8O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31076900 _cell_length_b 7.79189860 _cell_length_c 10.12000271 _cell_angle_alpha 83.80406918 _cell_angle_beta 74.28428668 _cell_angle_gamma 76.81672002 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeP3H8O13 _chemical_formula_sum 'Li2 Fe2 P6 H16 O26' _cell_volume 539.65273937 _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 9.41684758 6.54400948 7.42947805 1 Li Li1 1 2.41214342 1.52225452 2.30039495 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 2.25911100 4.03313200 4.86493650 1 P P4 1 5.88986500 6.47778481 7.24802564 1 P P5 1 4.51333311 6.33212139 4.64351378 1 P P6 1 7.13954348 3.81904099 7.09029467 1 P P7 1 4.68944752 4.24722301 2.63957833 1 P P8 1 7.31565789 1.73414261 5.08635922 1 P P9 1 5.93912600 1.58847919 2.48184736 1 H H10 1 7.03383189 7.79804702 9.34252676 1 H H11 1 8.58879511 6.43474499 4.18512973 1 H H12 1 4.09388449 6.61002865 0.98893456 1 H H13 1 8.63637220 5.71037145 1.99852564 1 H H14 1 7.37986835 5.48612374 3.87570031 1 H H15 1 7.41725810 4.96431187 0.07358703 1 H H16 1 5.88792532 4.71624372 0.04967100 1 H H17 1 2.10440987 4.94733165 0.84538975 1 H H18 1 9.72458113 3.11893235 8.88448325 1 H H19 1 5.94106568 3.35002028 9.68020200 1 H H20 1 4.41173290 3.10195213 9.65628597 1 H H21 1 4.44912265 2.58014026 5.85417269 1 H H22 1 3.19261880 2.35589255 7.73134736 1 H H23 1 7.73510651 1.45623535 8.74093844 1 H H24 1 3.24019589 1.63151901 5.54474327 1 H H25 1 4.79515911 0.26821698 0.38734624 1 O O26 1 7.19723702 7.05553340 7.67277352 1 O O27 1 3.87237717 7.45527670 0.50254794 1 O O28 1 4.16222778 7.45656256 3.75060333 1 O O29 1 5.69965076 6.79059367 5.65404866 1 O O30 1 4.62695839 6.88212661 7.96803625 1 O O31 1 8.79176977 5.69655434 1.01799769 1 O O32 1 8.34495064 5.60368217 3.72654136 1 O O33 1 9.43739299 5.10446883 9.21917143 1 O O34 1 8.34836738 4.51527962 6.51646568 1 O O35 1 3.44836290 5.60629896 5.44715264 1 O O36 1 5.36100076 5.17851992 3.81400319 1 O O37 1 5.91606275 4.85249317 7.27612552 1 O O38 1 4.55831244 5.02948427 1.37298238 1 O O39 1 7.27067856 3.03677973 8.35689062 1 O O40 1 5.91292825 3.21377083 2.45374748 1 O O41 1 6.46799024 2.88774408 5.91586981 1 O O42 1 8.38062810 2.45996504 4.28272036 1 O O43 1 3.48062362 3.55098438 3.21340732 1 O O44 1 2.39159801 2.96179517 0.51070157 1 O O45 1 3.48404036 2.46258183 6.00333164 1 O O46 1 3.03722123 2.36970966 8.71187531 1 O O47 1 7.20203261 1.18413739 1.76183675 1 O O48 1 6.12934024 1.27567033 4.07582434 1 O O49 1 7.66676322 0.60970144 5.97926967 1 O O50 1 7.95661383 0.61098730 9.22732506 1 O O51 1 4.63175398 1.01073060 2.05709948 1 [/CIF]
Fe2H16Li2O26P6
P-1
2
triclinic
-1
2,287.867549
true
[CIF] data_FeHgB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25015226 _cell_length_b 4.25015226 _cell_length_c 4.25015226 _cell_angle_alpha 130.31651992 _cell_angle_beta 105.21660303 _cell_angle_gamma 95.19361171 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeHgB2 _chemical_formula_sum 'Fe1 Hg1 B2' _cell_volume 52.83190669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73140989 2.86606278 1 B B1 1 1.78554544 0.84954068 -0.00000000 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Hg Hg3 1 0.00000000 2.58095057 -0.00000000 1 [/CIF]
B2FeHg
Immm
71
orthorhombic
mmm
8,739.501187
false
[CIF] data_SiSbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87561858 _cell_length_b 2.87561858 _cell_length_c 9.49131355 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.85578994 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSbW2 _chemical_formula_sum 'Si1 Sb1 W2' _cell_volume 74.27348318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 1.67282507 0.00000000 4.96066046 1 Si Si1 1 0.00000000 0.00000000 1.95243979 1 W W2 1 1.67282507 0.00000000 9.47299626 1 W W3 1 0.00000000 0.00000000 7.34218736 1 [/CIF]
SbSiW2
Cmm2
35
orthorhombic
mm2
11,570.365007
false
[CIF] data_B2PIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83819501 _cell_length_b 3.83819501 _cell_length_c 2.84673413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2PIr _chemical_formula_sum 'B2 P1 Ir1' _cell_volume 41.93734971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.91909751 1.42336707 1 B B1 1 1.91909751 0.00000000 1.42336707 1 Ir Ir2 1 1.91909751 1.91909751 0.00000000 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2IrP
P4/mmm
123
tetragonal
4/mmm
9,693.534715
false
[CIF] data_Al3Pd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25854971 _cell_length_b 4.25854971 _cell_length_c 5.18611378 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Pd2 _chemical_formula_sum 'Al3 Pd2' _cell_volume 81.45094273 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 2.12927486 1.22933741 3.34352370 1 Al Al2 1 0.00000000 2.45867482 1.84259008 1 Pd Pd3 1 2.12927486 1.22933741 0.81329731 1 Pd Pd4 1 0.00000000 2.45867482 4.37281647 1 [/CIF]
Al3Pd2
P-3m1
164
trigonal
-3m
5,989.477801
false
[CIF] data_LaTaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48151473 _cell_length_b 6.48151473 _cell_length_c 6.48151473 _cell_angle_alpha 150.53986909 _cell_angle_beta 150.53986909 _cell_angle_gamma 42.14950716 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaRh _chemical_formula_sum 'La1 Ta1 Rh1' _cell_volume 65.70495520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.08964311 1 Rh Rh1 1 0.00000000 -0.00000000 3.62932677 1 Ta Ta2 1 -0.00000000 0.00000000 8.47294863 1 [/CIF]
LaRhTa
I4mm
107
tetragonal
4mm
10,684.261558
false
[CIF] data_HfSiPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12403686 _cell_length_b 5.12403686 _cell_length_c 3.61011344 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSiPb2 _chemical_formula_sum 'Hf1 Si1 Pb2' _cell_volume 94.78624946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 2.56201843 2.56201843 0.00000000 1 Pb Pb1 1 2.56201843 0.00000000 1.80505672 1 Pb Pb2 1 0.00000000 2.56201843 1.80505672 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfPb2Si
P4/mmm
123
tetragonal
4/mmm
10,878.730649
false
[CIF] data_Rb3GaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47817790 _cell_length_b 6.47817790 _cell_length_c 6.47817790 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3GaOs _chemical_formula_sum 'Rb3 Ga1 Os1' _cell_volume 271.86832441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 3.23908895 3.23908895 3.23908895 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Rb Rb2 1 3.23908895 0.00000000 3.23908895 1 Rb Rb3 1 3.23908895 3.23908895 0.00000000 1 Rb Rb4 1 0.00000000 3.23908895 3.23908895 1 [/CIF]
GaOsRb3
Pm-3m
221
cubic
m-3m
3,153.842863
false
[CIF] data_VFe(CuO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.73517577 _cell_length_b 11.73517577 _cell_length_c 11.73517577 _cell_angle_alpha 14.89433941 _cell_angle_beta 14.89433941 _cell_angle_gamma 14.89433941 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFe(CuO2)2 _chemical_formula_sum 'V1 Fe1 Cu2 O4' _cell_volume 92.98874980 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 0.00000000 17.40450488 1 Cu Cu2 1 -0.00000000 0.00000000 8.70054680 1 Cu Cu3 1 0.00000000 0.00000000 26.10846297 1 O O4 1 0.00000000 0.00000000 27.95703024 1 O O5 1 -0.00000000 0.00000000 10.55294306 1 O O6 1 0.00000000 -0.00000000 6.85197953 1 O O7 1 0.00000000 0.00000000 24.25606670 1 [/CIF]
Cu2FeO4V
R-3m
166
trigonal
-3m
5,319.297944
false
[CIF] data_TiOs2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74704773 _cell_length_b 2.74704773 _cell_length_c 7.80618687 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiOs2Ru _chemical_formula_sum 'Ti1 Os2 Ru1' _cell_volume 58.90760340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.37352386 1.37352386 2.02246936 1 Os Os1 1 1.37352386 1.37352386 5.78371751 1 Ru Ru2 1 0.00000000 0.00000000 3.90309344 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os2RuTi
P4/mmm
123
tetragonal
4/mmm
14,923.105839
false
[CIF] data_LiCrIrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21662469 _cell_length_b 4.21662469 _cell_length_c 4.21662469 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCrIrRh _chemical_formula_sum 'Li1 Cr1 Ir1 Rh1' _cell_volume 53.01269018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.47240586 4.47240587 4.47240587 1 Ir Ir1 1 2.98160391 2.98160391 2.98160391 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.49080195 1.49080195 1.49080196 1 [/CIF]
CrIrLiRh
F-43m
216
cubic
-43m
11,090.359605
false
[CIF] data_YP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01006037 _cell_length_b 4.01006037 _cell_length_c 4.01006037 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YP _chemical_formula_sum 'Y1 P1' _cell_volume 45.59715393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 2.83554088 2.83554088 2.83554088 1 [/CIF]
PY
Fm-3m
225
cubic
m-3m
4,365.731643
false
[CIF] data_AlCu2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23123228 _cell_length_b 4.23123228 _cell_length_c 4.23123228 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCu2Pd _chemical_formula_sum 'Al1 Cu2 Pd1' _cell_volume 53.56555448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 1.49596652 1.49596652 1.49596652 1 Cu Cu2 1 4.48789956 4.48789956 4.48789956 1 Pd Pd3 1 2.99193304 2.99193304 2.99193304 1 [/CIF]
AlCu2Pd
Fm-3m
225
cubic
m-3m
8,075.333144
false
[CIF] data_Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79170228 _cell_length_b 3.79170228 _cell_length_c 3.79170228 _cell_angle_alpha 97.23881849 _cell_angle_beta 97.23881849 _cell_angle_gamma 138.41649980 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd _chemical_formula_sum Pd2 _cell_volume 33.82485794 _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 2.50653408 0.67297474 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd2
I4_1/amd
141
tetragonal
4/mmm
10,448.798797
false
[CIF] data_MnAlAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17793349 _cell_length_b 3.17793349 _cell_length_c 6.24613592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAlAs2 _chemical_formula_sum 'Mn1 Al1 As2' _cell_volume 63.08135856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 As As1 1 1.58896675 1.58896675 1.76560311 1 As As2 1 1.58896675 1.58896675 4.48053281 1 Mn Mn3 1 0.00000000 0.00000000 3.12306796 1 [/CIF]
AlAs2Mn
P4/mmm
123
tetragonal
4/mmm
6,100.869815
false
[CIF] data_Ho2FeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77476400 _cell_length_b 4.77476400 _cell_length_c 4.77476400 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2FeRe _chemical_formula_sum 'Ho2 Fe1 Re1' _cell_volume 76.97341119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ho Ho1 1 5.06440200 5.06440200 5.06440200 1 Ho Ho2 1 1.68813400 1.68813400 1.68813400 1 Re Re3 1 3.37626800 3.37626800 3.37626800 1 [/CIF]
FeHo2Re
Fm-3m
225
cubic
m-3m
12,337.809469
false
[CIF] data_MgMnZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36374028 _cell_length_b 4.36374028 _cell_length_c 4.36374028 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnZnOs _chemical_formula_sum 'Mg1 Mn1 Zn1 Os1' _cell_volume 58.75728013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 4.62844551 4.62844551 4.62844551 1 Os Os2 1 1.54281517 1.54281517 1.54281517 1 Zn Zn3 1 3.08563034 3.08563034 3.08563034 1 [/CIF]
MgMnOsZn
F-43m
216
cubic
-43m
9,463.27947
false
[CIF] data_Zr2AgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25208577 _cell_length_b 3.25208577 _cell_length_c 7.80399381 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.39257710 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2AgP _chemical_formula_sum 'Zr2 Ag1 P1' _cell_volume 80.61245105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.03793351 0.00000000 3.65626506 1 P P1 1 0.00000000 0.00000000 1.88204065 1 Zr Zr2 1 2.03793351 0.00000000 0.36352392 1 Zr Zr3 1 0.00000000 0.00000000 5.80416109 1 [/CIF]
AgPZr2
Cmm2
35
orthorhombic
mm2
6,618.264631
false
[CIF] data_Ta2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48746792 _cell_length_b 4.48746792 _cell_length_c 4.48746792 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2VRe _chemical_formula_sum 'Ta2 V1 Re1' _cell_volume 63.89826620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 3.17311900 3.17311900 3.17311900 1 Ta Ta1 1 1.58655950 1.58655950 1.58655950 1 Ta Ta2 1 4.75967850 4.75967850 4.75967850 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ReTa2V
Fm-3m
225
cubic
m-3m
15,567.502147
false
[CIF] data_LiScCrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81319485 _cell_length_b 4.81319485 _cell_length_c 4.81319485 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScCrSn _chemical_formula_sum 'Li1 Sc1 Cr1 Sn1' _cell_volume 78.84702893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70172136 1.70172136 1.70172136 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 3.40344272 3.40344272 3.40344272 1 Sn Sn3 1 5.10516408 5.10516408 5.10516408 1 [/CIF]
CrLiScSn
F-43m
216
cubic
-43m
4,688.077697
false
[CIF] data_SbRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48193901 _cell_length_b 5.48193901 _cell_length_c 5.48193901 _cell_angle_alpha 148.32087246 _cell_angle_beta 129.67592843 _cell_angle_gamma 60.69575946 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbRh2W _chemical_formula_sum 'Sb1 Rh2 W1' _cell_volume 65.99440553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 -0.00000000 9.32954298 1 Rh Rh1 1 1.49626571 -0.00000000 2.59167933 1 Sb Sb2 1 0.00000000 -0.00000000 4.71433670 1 W W3 1 0.00000000 2.33080896 2.28751634 1 [/CIF]
Rh2SbW
Imm2
44
orthorhombic
mm2
12,868.029309
false
[CIF] data_Be3CoMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79897726 _cell_length_b 3.79897726 _cell_length_c 3.79897726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3CoMo _chemical_formula_sum 'Be3 Co1 Mo1' _cell_volume 54.82770683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89948863 0.00000000 1 Be Be1 1 0.00000000 0.00000000 1.89948863 1 Be Be2 1 1.89948863 0.00000000 0.00000000 1 Mo Mo3 1 1.89948863 1.89948863 1.89948863 1 Co Co4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be3CoMo
Pm-3m
221
cubic
m-3m
5,510.014184
false
[CIF] data_SmPaPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00431631 _cell_length_b 5.00431631 _cell_length_c 5.00431631 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmPaPt2 _chemical_formula_sum 'Sm1 Pa1 Pt2' _cell_volume 88.61745237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pa Pa0 1 3.53858600 3.53858600 3.53858600 1 Pt Pt1 1 1.76929300 1.76929300 1.76929300 1 Pt Pt2 1 5.30787900 5.30787900 5.30787900 1 Sm Sm3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PaPt2Sm
Fm-3m
225
cubic
m-3m
14,457.783776
false
[CIF] data_VCrGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79078884 _cell_length_b 5.79078884 _cell_length_c 5.79078884 _cell_angle_alpha 152.40677285 _cell_angle_beta 152.40677285 _cell_angle_gamma 39.41957470 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrGe _chemical_formula_sum 'V1 Cr1 Ge1' _cell_volume 41.58559464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.89516155 1 Ge Ge1 1 0.00000000 -0.00000000 3.66894526 1 V V2 1 0.00000000 0.00000000 7.24198765 1 [/CIF]
CrGeV
I4mm
107
tetragonal
4mm
7,010.924492
false
[CIF] data_MgPdRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44057659 _cell_length_b 4.44057659 _cell_length_c 4.44057659 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPdRhW _chemical_formula_sum 'Mg1 Pd1 Rh1 W1' _cell_volume 61.91602939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 3.13996182 3.13996182 3.13996182 1 Rh Rh2 1 1.56998091 1.56998091 1.56998091 1 W W3 1 4.70994273 4.70994273 4.70994273 1 [/CIF]
MgPdRhW
F-43m
216
cubic
-43m
11,196.229494
false
[CIF] data_NaCdB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78503151 _cell_length_b 2.78503151 _cell_length_c 7.57495434 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCdB2 _chemical_formula_sum 'Na1 Cd1 B2' _cell_volume 58.75437972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.39251576 1.39251576 0.88199708 1 B B1 1 0.00000000 0.00000000 1.01053194 1 Cd Cd2 1 1.39251576 1.39251576 3.39805816 1 Na Na3 1 0.00000000 0.00000000 6.07184426 1 [/CIF]
B2CdNa
P4mm
99
tetragonal
4mm
4,437.838404
false
[CIF] data_WAu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20680163 _cell_length_b 5.20680163 _cell_length_c 2.72493012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WAu2Se _chemical_formula_sum 'W1 Au2 Se1' _cell_volume 73.87498976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.60340082 0.00000000 1.36246506 1 Au Au1 1 0.00000000 2.60340082 1.36246506 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 2.60340082 2.60340082 0.00000000 1 [/CIF]
Au2SeW
P4/mmm
123
tetragonal
4/mmm
14,761.843427
false
[CIF] data_Ti2SiBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61664909 _cell_length_b 4.61664909 _cell_length_c 4.61664909 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SiBr _chemical_formula_sum 'Ti2 Si1 Br1' _cell_volume 69.57698392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 4.89669582 4.89669582 4.89669582 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.63223194 1.63223194 1.63223194 1 Ti Ti3 1 3.26446388 3.26446388 3.26446388 1 [/CIF]
BrSiTi2
F-43m
216
cubic
-43m
4,862.108293
false
[CIF] data_CdBiMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42815772 _cell_length_b 5.42815772 _cell_length_c 5.42815772 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBiMo4 _chemical_formula_sum 'Cd1 Bi1 Mo4' _cell_volume 113.09473181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.75743070 5.75743070 5.75743070 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 4.81496370 4.81496370 2.86161056 1 Mo Mo3 1 4.81496370 2.86161056 4.81496370 1 Mo Mo4 1 2.86161056 4.81496370 4.81496370 1 Mo Mo5 1 2.86161056 2.86161056 2.86161056 1 [/CIF]
BiCdMo4
F-43m
216
cubic
-43m
10,354.720082
false
[CIF] data_HfBeCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33006835 _cell_length_b 6.33006835 _cell_length_c 6.33006835 _cell_angle_alpha 152.56750119 _cell_angle_beta 138.68149287 _cell_angle_gamma 50.31211481 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBeCd2 _chemical_formula_sum 'Hf1 Be1 Cd2' _cell_volume 76.82529228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.54097457 1 Cd Cd1 1 -0.00000000 2.23330828 4.99232403 1 Cd Cd2 1 -0.00000000 -0.00000000 2.98017058 1 Hf Hf3 1 -0.00000000 2.23330828 0.67557827 1 [/CIF]
BeCd2Hf
Imm2
44
orthorhombic
mm2
8,912.174519
false
[CIF] data_SrHf2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18205192 _cell_length_b 5.18205192 _cell_length_c 5.18205192 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHf2Al _chemical_formula_sum 'Sr1 Hf2 Al1' _cell_volume 98.39890848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 3.66426405 3.66426405 3.66426405 1 Hf Hf2 1 1.83213203 1.83213203 1.83213202 1 Sr Sr3 1 5.49639607 5.49639608 5.49639607 1 [/CIF]
AlHf2Sr
F-43m
216
cubic
-43m
7,958.213968
false
[CIF] data_YC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05312917 _cell_length_b 4.05312917 _cell_length_c 4.05312917 _cell_angle_alpha 125.89880424 _cell_angle_beta 125.89880424 _cell_angle_gamma 80.05452580 _symmetry_Int_Tables_number 1 _chemical_formula_structural YC2 _chemical_formula_sum 'Y1 C2' _cell_volume 42.18024688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.75469568 1 C C1 1 0.00000000 0.00000000 2.45257842 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
C4Y2
I4/mmm
139
tetragonal
4/mmm
4,445.927944
false
[CIF] data_AlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41289805 _cell_length_b 4.41289805 _cell_length_c 4.98406100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlMo _chemical_formula_sum 'Al2 Mo2' _cell_volume 84.05465481 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 2.54778788 1.24601525 1 Al Al1 1 2.20644902 1.27389394 3.73804575 1 Mo Mo2 1 2.20644902 1.27389394 1.24601525 1 Mo Mo3 1 0.00000000 2.54778788 3.73804575 1 [/CIF]
Al2Mo2
P6_3/mmc
194
hexagonal
6/mmm
4,857.536763
false
[CIF] data_Ti2GeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91174932 _cell_length_b 4.91174932 _cell_length_c 4.91174932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2GeAu _chemical_formula_sum 'Ti2 Ge1 Au1' _cell_volume 83.79026860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 5.20969688 5.20969688 5.20969687 1 Ge Ge1 1 3.47313125 3.47313125 3.47313125 1 Ti Ti2 1 1.73656562 1.73656563 1.73656563 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuGeTi2
F-43m
216
cubic
-43m
7,240.247555
false
[CIF] data_CaZrFePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66257295 _cell_length_b 4.66257295 _cell_length_c 4.66257295 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZrFePd _chemical_formula_sum 'Ca1 Zr1 Fe1 Pd1' _cell_volume 71.67404602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 4.94540543 4.94540543 4.94540543 1 Pd Pd2 1 3.29693695 3.29693695 3.29693695 1 Zr Zr3 1 1.64846848 1.64846848 1.64846848 1 [/CIF]
CaFePdZr
F-43m
216
cubic
-43m
6,801.338828
false
[CIF] data_NiRu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83558270 _cell_length_b 8.83558270 _cell_length_c 8.83558270 _cell_angle_alpha 17.77237302 _cell_angle_beta 17.77237302 _cell_angle_gamma 17.77237302 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiRu2W _chemical_formula_sum 'Ni1 Ru2 W1' _cell_volume 56.10168326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 -0.00000000 -0.00000000 19.49315523 1 Ru Ru2 1 -0.00000000 0.00000000 6.58852125 1 W W3 1 -0.00000000 0.00000000 13.04083824 1 [/CIF]
NiRu2W
R-3m
166
trigonal
-3m
13,161.771789
false
[CIF] data_HfScTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66092992 _cell_length_b 4.66092992 _cell_length_c 4.66092992 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScTa _chemical_formula_sum 'Hf1 Sc1 Ta1' _cell_volume 71.59830157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.94366273 4.94366273 4.94366273 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.64788757 1.64788757 1.64788757 1 [/CIF]
HfScTa
F-43m
216
cubic
-43m
9,378.877364
false
[CIF] data_AlNi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22368287 _cell_length_b 4.22368287 _cell_length_c 4.22368287 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlNi2Au _chemical_formula_sum 'Al1 Ni2 Au1' _cell_volume 53.27934897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 4.47989220 4.47989220 4.47989220 1 Ni Ni2 1 2.98659480 2.98659480 2.98659480 1 Ni Ni3 1 1.49329740 1.49329740 1.49329740 1 [/CIF]
AlAuNi2
F-43m
216
cubic
-43m
10,638.267167
false
[CIF] data_V2GeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48758954 _cell_length_b 4.48758954 _cell_length_c 3.22374183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GeSb _chemical_formula_sum 'V2 Ge1 Sb1' _cell_volume 64.92119551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 2.24379477 2.24379477 0.00000000 1 V V2 1 2.24379477 0.00000000 1.61187091 1 V V3 1 0.00000000 2.24379477 1.61187091 1 [/CIF]
GeSbV2
P4/mmm
123
tetragonal
4/mmm
7,578.256877
false
[CIF] data_MnVOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53588965 _cell_length_b 4.53588965 _cell_length_c 4.53588965 _cell_angle_alpha 145.52713154 _cell_angle_beta 132.22613069 _cell_angle_gamma 60.23441228 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVOs _chemical_formula_sum 'Mn1 V1 Os1' _cell_volume 38.74373625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02283670 1 Os Os1 1 0.00000000 0.00000000 5.19063603 1 V V2 1 -0.00000000 0.00000000 2.63362334 1 [/CIF]
MnOsV
Imm2
44
orthorhombic
mm2
12,691.121585
false
[CIF] data_LaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87998816 _cell_length_b 5.87998816 _cell_length_c 4.56668081 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.19728253 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCu _chemical_formula_sum 'La2 Cu2' _cell_volume 101.07242619 _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 2.00155884 4.75630102 3.42501061 1 Cu Cu1 1 2.00155884 -4.75630102 1.14167020 1 La La2 1 2.00155884 1.50924269 3.42501061 1 La La3 1 2.00155884 -1.50924269 1.14167020 1 [/CIF]
Cu2La2
Cmcm
63
orthorhombic
mmm
6,652.379852
false
[CIF] data_AsAuF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42962402 _cell_length_b 4.42962402 _cell_length_c 4.42962402 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsAuF3 _chemical_formula_sum 'As1 Au1 F3' _cell_volume 86.91617317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 2.21481201 2.21481201 2.21481201 1 F F2 1 0.00000000 2.21481201 2.21481201 1 F F3 1 2.21481201 0.00000000 2.21481201 1 F F4 1 2.21481201 2.21481201 0.00000000 1 [/CIF]
AsAuF3
Pm-3m
221
cubic
m-3m
6,283.338056
false
[CIF] data_Ti2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69662067 _cell_length_b 5.69662067 _cell_length_c 7.18470878 _cell_angle_alpha 112.03008301 _cell_angle_beta 112.03008301 _cell_angle_gamma 34.31600321 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Pb _chemical_formula_sum 'Ti4 Pb2' _cell_volume 120.89080888 _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 Pb Pb0 1 6.59785368 0.00000000 5.72030826 1 Pb Pb1 1 1.46786832 0.00000000 0.88764428 1 Ti Ti2 1 4.54432099 -0.00000000 1.60544985 1 Ti Ti3 1 -0.00062022 0.00000000 3.61170968 1 Ti Ti4 1 8.06634222 0.00000000 2.99624287 1 Ti Ti5 1 3.52140101 0.00000000 5.00250270 1 [/CIF]
Pb2Ti4
C2/m
12
monoclinic
2/m
8,322.117228
false
[CIF] data_BaLa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73397647 _cell_length_b 3.73397647 _cell_length_c 10.40889981 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.30099821 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2Co _chemical_formula_sum 'Ba1 La2 Co1' _cell_volume 139.29287707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.20444990 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 2.23932233 0.00000000 1.60915554 1 La La3 1 2.23932233 0.00000000 8.79974427 1 [/CIF]
BaCoLa2
Cmmm
65
orthorhombic
mmm
5,651.499607
false
[CIF] data_Li2AlAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04446162 _cell_length_b 5.04446162 _cell_length_c 5.04446162 _cell_angle_alpha 135.18948518 _cell_angle_beta 131.94320270 _cell_angle_gamma 67.80035750 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlAs _chemical_formula_sum 'Li2 Al1 As1' _cell_volume 66.14338000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.32189625 1 As As1 1 -0.00000000 2.05405126 1.95637218 1 Li Li2 1 -0.00000000 0.00000000 8.34002856 1 Li Li3 1 1.92272283 -0.00000000 2.12952837 1 [/CIF]
AlAsLi2
Imm2
44
orthorhombic
mm2
2,906.802555
false
[CIF] data_GaNi2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91393564 _cell_length_b 2.91393564 _cell_length_c 6.09036237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaNi2W _chemical_formula_sum 'Ga1 Ni2 W1' _cell_volume 51.71339426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.78379943 1 Ni Ni1 1 1.45696782 1.45696782 0.00078809 1 Ni Ni2 1 0.00000000 0.00000000 1.42092192 1 W W3 1 1.45696782 1.45696782 2.93003411 1 [/CIF]
GaNi2W
P4mm
99
tetragonal
4mm
11,911.355723
false
[CIF] data_VIrPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37052536 _cell_length_b 4.37052536 _cell_length_c 4.37052536 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VIrPtRh _chemical_formula_sum 'V1 Ir1 Pt1 Rh1' _cell_volume 59.03178779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.09042812 3.09042812 3.09042812 1 Pt Pt1 1 1.54521406 1.54521406 1.54521406 1 Rh Rh2 1 4.63564218 4.63564218 4.63564218 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrPtRhV
F-43m
216
cubic
-43m
15,222.262926
false
[CIF] data_HfZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07560426 _cell_length_b 5.58860485 _cell_length_c 6.06206657 _cell_angle_alpha 90.00000000 _cell_angle_beta 115.73856118 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr3 _chemical_formula_sum 'Hf2 Zr6' _cell_volume 185.41066305 _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 1.06339268 3.25260689 4.09546377 1 Hf Hf1 1 2.37966565 2.33599796 1.36515459 1 Zr Zr2 1 -0.65813648 3.25328792 1.36515459 1 Zr Zr3 1 0.21444589 0.47055787 2.73535266 1 Zr Zr4 1 1.91233947 0.47055787 5.45557488 1 Zr Zr5 1 -1.97440945 2.33531693 4.09546377 1 Zr Zr6 1 3.22861244 5.11804698 2.72526570 1 Zr Zr7 1 1.53071886 5.11804698 0.00504348 1 [/CIF]
Hf2Zr6
P2/c
13
monoclinic
2/m
8,099.131442
false
[CIF] data_Cs2MgH12(SO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23129483 _cell_length_b 12.59950395 _cell_length_c 9.18683462 _cell_angle_alpha 90.00000000 _cell_angle_beta 107.07915421 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2MgH12(SO7)2 _chemical_formula_sum 'Cs4 Mg2 H24 S4 O28' _cell_volume 689.46158959 _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 0.50370534 10.75138389 5.56161799 1 Cs Cs1 1 1.85275784 8.14787204 1.17077069 1 Cs Cs2 1 1.68043200 4.45163191 7.61092389 1 Cs Cs3 1 3.02948449 1.84812006 3.22007660 1 H H4 1 -1.68713088 3.97447799 5.71936690 1 H H5 1 -0.33807838 2.32527398 1.32851961 1 H H6 1 -1.65573880 5.09585816 6.84143274 1 H H7 1 -0.30668630 1.20389382 2.45058544 1 H H8 1 -0.13390303 10.92656790 2.08336123 1 H H9 1 -1.48295553 7.97268803 6.47420853 1 H H10 1 1.42171990 11.33449133 1.86111349 1 H H11 1 0.07266740 7.56476460 6.25196078 1 H H12 1 0.58391833 4.52988567 4.61738076 1 H H13 1 1.93297082 1.76986631 0.22653347 1 H H14 1 1.07212200 5.57574416 3.56346106 1 H H15 1 -0.27693049 0.72400782 7.95430835 1 H H16 1 3.81012033 11.87549613 0.82738624 1 H H17 1 2.46106783 7.02375979 5.21823353 1 H H18 1 1.60021901 10.82963764 8.55516111 1 H H19 1 2.94927151 8.06961828 4.16431382 1 H H20 1 3.46052244 5.03473935 2.52973380 1 H H21 1 2.11146994 1.26501262 6.92058110 1 H H22 1 5.01614537 4.62681592 2.30748606 1 H H23 1 3.66709287 1.67293605 6.69833335 1 H H24 1 3.83987614 11.39561013 6.33110914 1 H H25 1 5.18892864 7.50364579 1.94026185 1 H H26 1 3.87126822 10.27422997 7.45317498 1 H H27 1 5.22032072 8.62502596 3.06232768 1 Mg Mg28 1 0.00000000 0.00000000 0.00000000 1 Mg Mg29 1 -1.34905250 6.29975198 4.39084729 1 O O30 1 -2.16296281 11.23743470 7.28685161 1 O O31 1 -0.81391031 7.66182122 2.89600432 1 O O32 1 -0.03231485 3.98243029 1.22416252 1 O O33 1 -1.38136735 2.31732168 5.61500981 1 O O34 1 0.54870136 11.17372758 1.40655735 1 O O35 1 -0.80035114 7.72552835 5.79740464 1 O O36 1 -1.38877326 5.35004761 8.47949847 1 O O37 1 -0.03972077 0.94970437 4.08865118 1 O O38 1 0.53282613 5.49665405 4.39129253 1 O O39 1 1.88187863 0.80309793 0.00044523 1 O O40 1 2.25623330 3.33215352 0.67549322 1 O O41 1 0.90718080 2.96759846 5.06634051 1 O O42 1 1.86600636 5.28210239 2.05065732 1 O O43 1 0.51695386 1.01764959 6.44150462 1 O O44 1 3.01623598 11.58185436 2.34018997 1 O O45 1 1.66718348 7.31740156 6.73103726 1 O O46 1 2.62600903 9.63190549 3.71535408 1 O O47 1 1.27695654 9.26735043 8.10620137 1 O O48 1 1.65131121 11.79640602 8.78124935 1 O O49 1 3.00036371 7.10284990 4.39040206 1 O O50 1 3.57291061 11.64979958 4.69304341 1 O O51 1 4.92196310 7.24945634 0.30219611 1 O O52 1 4.33354098 4.87397560 2.98428995 1 O O53 1 2.98448848 1.42577637 7.37513724 1 O O54 1 4.91455719 10.28218227 3.16668478 1 O O55 1 3.56550469 8.61707366 7.55753207 1 O O56 1 4.34710015 4.93768273 5.88569027 1 O O57 1 5.69615265 1.36206925 1.49484297 1 S S58 1 1.34030903 4.48196724 0.90224289 1 S S59 1 -0.00874347 1.81778474 5.29309019 1 S S60 1 3.54193331 10.78171921 3.48860440 1 S S61 1 2.19288081 8.11753671 7.87945169 1 [/CIF]
Cs4H24Mg2O28S4
P2_1/c
14
monoclinic
2/m
2,843.583064
true
[CIF] data_LiB2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71335370 _cell_length_b 3.71335370 _cell_length_c 3.71335370 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiB2Ir _chemical_formula_sum 'Li1 B2 Ir1' _cell_volume 36.20628414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 3.93860637 3.93860637 3.93860637 1 B B1 1 2.62573758 2.62573758 2.62573758 1 Ir Ir2 1 1.31286879 1.31286879 1.31286879 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2IrLi
F-43m
216
cubic
-43m
10,125.695685
false
[CIF] data_Ce2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41112900 _cell_length_b 7.29058400 _cell_length_c 11.31500400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2SiTeO4 _chemical_formula_sum 'Ce8 Si4 Te4 O16' _cell_volume 528.87318204 _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 Ce Ce0 1 0.71907223 0.28613355 2.82875100 1 Ce Ce1 1 0.71907223 3.35915845 8.48625300 1 Ce Ce2 1 5.69205677 3.93142555 2.82875100 1 Ce Ce3 1 5.69205677 7.00445045 8.48625300 1 Ce Ce4 1 3.91135928 1.82264600 0.00000000 1 Ce Ce5 1 2.49976972 5.46793800 5.65750200 1 Ce Ce6 1 2.49976972 5.46793800 0.00000000 1 Ce Ce7 1 3.91135928 1.82264600 5.65750200 1 Si Si8 1 0.72868251 1.82264600 0.00000000 1 Si Si9 1 5.68244649 5.46793800 5.65750200 1 Si Si10 1 5.68244649 5.46793800 0.00000000 1 Si Si11 1 0.72868251 1.82264600 5.65750200 1 Te Te12 1 2.57728027 3.12673463 2.82875100 1 Te Te13 1 2.57728027 0.51855737 8.48625300 1 Te Te14 1 3.83384873 6.77202663 2.82875100 1 Te Te15 1 3.83384873 4.16384937 8.48625300 1 O O16 1 0.29910481 5.61672424 1.30095390 1 O O17 1 0.29910481 5.31915176 10.01405010 1 O O18 1 6.11202419 1.97143224 4.35654810 1 O O19 1 6.11202419 1.67385976 6.95845590 1 O O20 1 6.11202419 1.67385976 10.01405010 1 O O21 1 6.11202419 1.97143224 1.30095390 1 O O22 1 0.29910481 5.31915176 6.95845590 1 O O23 1 0.29910481 5.61672424 4.35654810 1 O O24 1 1.71573352 0.56941648 0.40616338 1 O O25 1 1.71573352 3.07587552 10.90884062 1 O O26 1 4.69539548 4.21470848 5.25133862 1 O O27 1 4.69539548 6.72116752 6.06366538 1 O O28 1 4.69539548 6.72116752 10.90884062 1 O O29 1 4.69539548 4.21470848 0.40616338 1 O O30 1 1.71573352 3.07587552 6.06366538 1 O O31 1 1.71573352 0.56941648 5.25133862 1 [/CIF]
Ce8O16Si4Te4
Pbcm
57
orthorhombic
mmm
6,278.469635
false
[CIF] data_LiTaBe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64024944 _cell_length_b 4.64024944 _cell_length_c 4.64024944 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaBe3 _chemical_formula_sum 'Li1 Ta1 Be3' _cell_volume 99.91345590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 2.32012472 0.00000000 2.32012472 1 Be Be1 1 2.32012472 2.32012472 0.00000000 1 Be Be2 1 0.00000000 2.32012472 2.32012472 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 Ta Ta4 1 2.32012472 2.32012472 2.32012472 1 [/CIF]
Be3LiTa
Pm-3m
221
cubic
m-3m
3,572.012029
false
[CIF] data_Nb2RhBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01011256 _cell_length_b 3.01011256 _cell_length_c 8.58875531 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.40523348 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RhBr _chemical_formula_sum 'Nb2 Rh1 Br1' _cell_volume 75.37415005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97852723 1 Nb Nb1 1 1.84481059 -0.00000000 8.57145584 1 Nb Nb2 1 0.00000000 0.00000000 6.36248243 1 Rh Rh3 1 1.84481059 -0.00000000 4.55942278 1 [/CIF]
BrNb2Rh
Cmm2
35
orthorhombic
mm2
8,120.975999
false
[CIF] data_ZnIn4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29488139 _cell_length_b 6.29488139 _cell_length_c 6.29488139 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIn4Se _chemical_formula_sum 'Zn1 In4 Se1' _cell_volume 176.37931723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.56485897 5.56485897 3.33744767 1 In In1 1 5.56485897 3.33744767 5.56485897 1 In In2 1 3.33744767 5.56485897 5.56485897 1 In In3 1 3.33744767 3.33744767 3.33744767 1 Se Se4 1 6.67672998 6.67672998 6.67672998 1 Zn Zn5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In4SeZn
F-43m
216
cubic
-43m
5,682.759877
false