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_As2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55887946 _cell_length_b 6.55887946 _cell_length_c 7.60623451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2C _chemical_formula_sum 'As8 C4' _cell_volume 283.37376577 _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 As As0 1 0.00000000 0.00000000 3.80311726 1 As As1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 1.50979445 4.65845105 5.70467588 1 As As3 1 1.76964528 1.02170518 1.90155863 1 As As4 1 -1.50979445 4.65845105 5.70467588 1 As As5 1 0.00000000 2.04341036 5.70467588 1 As As6 1 3.27943973 3.63674587 1.90155863 1 As As7 1 4.78923418 1.02170518 1.90155863 1 C C8 1 3.27943973 1.89338541 2.89454904 1 C C9 1 0.00000000 3.78677082 6.69766630 1 C C10 1 0.00000000 3.78677082 4.71168547 1 C C11 1 3.27943973 1.89338541 0.90856821 1 [/CIF]
C4As8
P6_3/mmc
194
hexagonal
6/mmm
3,793.784133
false
[CIF] data_GaB4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22852087 _cell_length_b 4.22852087 _cell_length_c 4.22852087 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaB4Os _chemical_formula_sum 'Ga1 B4 Os1' _cell_volume 53.46264445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.33886310 2.33886310 3.64116846 1 B B1 1 2.33886310 3.64116846 2.33886310 1 B B2 1 3.64116846 2.33886310 2.33886310 1 B B3 1 3.64116846 3.64116846 3.64116846 1 Ga Ga4 1 0.00000000 0.00000000 0.00000000 1 Os Os5 1 1.49500789 1.49500789 1.49500789 1 [/CIF]
B4GaOs
F-43m
216
cubic
-43m
9,417.238308
false
[CIF] data_KReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.71879860 _cell_length_b 9.71879860 _cell_length_c 9.71879860 _cell_angle_alpha 16.39507335 _cell_angle_beta 16.39507335 _cell_angle_gamma 16.39507335 _symmetry_Int_Tables_number 1 _chemical_formula_structural KReNi2 _chemical_formula_sum 'K1 Re1 Ni2' _cell_volume 63.77005771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 0.00000000 21.95774341 1 Ni Ni2 1 -0.00000000 -0.00000000 6.80075395 1 Re Re3 1 0.00000000 0.00000000 14.37924868 1 [/CIF]
KNi2Re
R-3m
166
trigonal
-3m
8,923.523675
false
[CIF] data_NaCo2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31451047 _cell_length_b 6.31451047 _cell_length_c 6.31451047 _cell_angle_alpha 37.21921275 _cell_angle_beta 37.21921275 _cell_angle_gamma 37.21921275 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCo2Te _chemical_formula_sum 'Na1 Co2 Te1' _cell_volume 82.57042837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.54525360 1 Co Co1 1 -0.00000000 0.00000000 12.19121248 1 Na Na2 1 0.00000000 0.00000000 8.51931462 1 Te Te3 1 0.00000000 0.00000000 5.16002599 1 [/CIF]
Co2NaTe
R3m
160
trigonal
3m
5,398.808617
false
[CIF] data_ScAl2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38192667 _cell_length_b 4.38192667 _cell_length_c 4.38192667 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Fe _chemical_formula_sum 'Sc1 Al2 Fe1' _cell_volume 59.49497926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.54924503 1.54924503 1.54924503 1 Al Al1 1 4.64773509 4.64773509 4.64773509 1 Fe Fe2 1 3.09849006 3.09849006 3.09849006 1 Sc Sc3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
Al2FeSc
Fm-3m
225
cubic
m-3m
4,319.551891
false
[CIF] data_SbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24524191 _cell_length_b 4.24524191 _cell_length_c 4.24524191 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPd _chemical_formula_sum 'Sb1 Pd1' _cell_volume 54.09938527 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 1.50091967 1.50091967 1.50091967 1 [/CIF]
PdSb
F-43m
216
cubic
-43m
7,003.809791
false
[CIF] data_AlCu4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86780608 _cell_length_b 4.86780608 _cell_length_c 4.86780608 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCu4Au _chemical_formula_sum 'Al1 Cu4 Au1' _cell_volume 81.56142578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72102935 1.72102935 1.72102935 1 Cu Cu2 1 2.57909318 2.57909318 4.30502420 1 Cu Cu3 1 2.57909318 4.30502420 2.57909318 1 Cu Cu4 1 4.30502420 2.57909318 2.57909318 1 Cu Cu5 1 4.30502420 4.30502420 4.30502420 1 [/CIF]
AlAuCu4
F-43m
216
cubic
-43m
9,734.467441
false
[CIF] data_KRhCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01414429 _cell_length_b 5.01414429 _cell_length_c 5.01414429 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRhCl _chemical_formula_sum 'K1 Rh1 Cl1' _cell_volume 89.14058592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 1.77276772 1.77276772 1.77276772 1 Rh Rh2 1 3.54553543 3.54553543 3.54553543 1 [/CIF]
ClKRh
F-43m
216
cubic
-43m
3,305.721473
false
[CIF] data_LiScTa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66546082 _cell_length_b 4.66546082 _cell_length_c 4.66546082 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScTa2 _chemical_formula_sum 'Li1 Sc1 Ta2' _cell_volume 71.80730719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 3.29897898 3.29897898 3.29897898 1 Ta Ta2 1 4.94846847 4.94846847 4.94846847 1 Ta Ta3 1 1.64948949 1.64948949 1.64948949 1 [/CIF]
LiScTa2
Fm-3m
225
cubic
m-3m
9,568.927233
false
[CIF] data_SrMg15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60946647 _cell_length_b 6.60946647 _cell_length_c 10.42288200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMg15 _chemical_formula_sum 'Sr1 Mg15' _cell_volume 394.32222867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 5.21144100 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 -1.60541792 2.88908877 5.21144100 1 Mg Mg3 1 4.94896029 2.85728356 0.00000000 1 Mg Mg4 1 1.60541792 2.88908877 5.21144100 1 Mg Mg5 1 1.66050617 2.85728356 0.00000000 1 Mg Mg6 1 -0.00000000 5.66975418 5.21144100 1 Mg Mg7 1 3.30473323 0.00939875 0.00000000 1 Mg Mg8 1 0.00000000 1.94993766 2.50599437 1 Mg Mg9 1 0.00000000 1.94993766 7.91688763 1 Mg Mg10 1 -1.61603768 4.74899704 2.50599437 1 Mg Mg11 1 -1.61603768 4.74899704 7.91688763 1 Mg Mg12 1 1.61603768 4.74899704 2.50599437 1 Mg Mg13 1 1.61603768 4.74899704 7.91688763 1 Mg Mg14 1 3.30473323 1.90798862 2.64343049 1 Mg Mg15 1 3.30473323 1.90798862 7.77945151 1 [/CIF]
Mg15Sr
P-6m2
187
hexagonal
-6m2
1,904.248465
false
[CIF] data_TaCdFeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26392589 _cell_length_b 4.26392589 _cell_length_c 4.26392589 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCdFeB _chemical_formula_sum 'Ta1 Cd1 Fe1 B1' _cell_volume 54.81683372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 3.01505091 3.01505091 3.01505091 1 Fe Fe1 1 1.50752546 1.50752546 1.50752546 1 B B2 1 -0.00000000 -0.00000000 -0.00000000 1 Cd Cd3 1 4.52257637 4.52257637 4.52257637 1 [/CIF]
BCdFeTa
F-43m
216
cubic
-43m
10,905.751615
false
[CIF] data_BRu2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72153512 _cell_length_b 3.53341354 _cell_length_c 5.22214671 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BRu2Rh _chemical_formula_sum 'B1 Ru2 Rh1' _cell_volume 50.21777663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 2.59761708 1 Rh Rh1 1 1.36076756 1.76670677 3.76401436 1 Ru Ru2 1 0.00000000 0.00000000 0.14002461 1 Ru Ru3 1 1.36076756 1.76670677 1.33156407 1 [/CIF]
BRhRu2
Pmm2
25
orthorhombic
mm2
10,444.350445
false
[CIF] data_InHg2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06003801 _cell_length_b 5.38206273 _cell_length_c 6.28671650 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.06858074 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHg2Se _chemical_formula_sum 'In1 Hg2 Se1' _cell_volume 103.38946855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.63622045 2.69103137 1.55405598 1 Hg Hg1 1 0.08728184 2.69103137 4.72364647 1 In In2 1 1.36175114 0.00000000 3.13885122 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2InSe
P2/m
10
monoclinic
2/m
9,555.625112
false
[CIF] data_Ge2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69705147 _cell_length_b 5.69705147 _cell_length_c 5.69705147 _cell_angle_alpha 150.43020633 _cell_angle_beta 150.43020633 _cell_angle_gamma 42.31027164 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2C _chemical_formula_sum 'Ge2 C1' _cell_volume 44.91995258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 -0.00000000 1 Ge Ge1 1 0.00000000 -0.00000000 6.58856886 1 Ge Ge2 1 0.00000000 -0.00000000 4.03764762 1 [/CIF]
CGe2
I4/mmm
139
tetragonal
4/mmm
5,814.506409
false
[CIF] data_YGeBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19323154 _cell_length_b 4.19323154 _cell_length_c 6.30182141 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGeBi2 _chemical_formula_sum 'Y1 Ge1 Bi2' _cell_volume 110.80612791 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 2.09661577 2.09661577 4.73635470 1 Bi Bi1 1 2.09661577 2.09661577 1.56546671 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 3.15091070 1 [/CIF]
Bi2GeY
P4/mmm
123
tetragonal
4/mmm
8,684.47857
false
[CIF] data_HfTc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18090341 _cell_length_b 3.18090341 _cell_length_c 6.42065987 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTc2Mo _chemical_formula_sum 'Hf1 Tc2 Mo1' _cell_volume 64.96517701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 3.21032994 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.59045170 1.59045170 1.52447955 1 Tc Tc3 1 1.59045170 1.59045170 4.89618032 1 [/CIF]
HfMoTc2
P4/mmm
123
tetragonal
4/mmm
12,071.277641
false
[CIF] data_MoC3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70023400 _cell_length_b 3.70023400 _cell_length_c 3.70023400 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoC3 _chemical_formula_sum 'Mo1 C3' _cell_volume 35.82387564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.92469083 3.92469083 3.92469083 1 C C1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 1.30823027 1.30823028 1.30823027 1 Mo Mo3 1 2.61646055 2.61646055 2.61646055 1 [/CIF]
C3Mo
Fm-3m
225
cubic
m-3m
6,118.211238
false
[CIF] data_TaTiAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65185458 _cell_length_b 4.65185458 _cell_length_c 4.65185458 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiAg2 _chemical_formula_sum 'Ta1 Ti1 Ag2' _cell_volume 71.18088651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 4.93403688 4.93403688 4.93403688 1 Ag Ag1 1 1.64467896 1.64467896 1.64467896 1 Ta Ta2 1 3.28935792 3.28935792 3.28935792 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2TaTi
Fm-3m
225
cubic
m-3m
10,370.688028
false
[CIF] data_BiSbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08550430 _cell_length_b 3.08550430 _cell_length_c 8.99176632 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiSbOs2 _chemical_formula_sum 'Bi1 Sb1 Os2' _cell_volume 85.60464366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.54275215 1.54275215 7.37269179 1 Os Os1 1 0.00000000 0.00000000 0.31791712 1 Os Os2 1 1.54275215 1.54275215 2.01461343 1 Sb Sb3 1 0.00000000 0.00000000 3.78242715 1 [/CIF]
BiOs2Sb
P4mm
99
tetragonal
4mm
13,795.700769
false
[CIF] data_CrMo4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13916361 _cell_length_b 5.13916361 _cell_length_c 5.13916361 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMo4P _chemical_formula_sum 'Cr1 Mo4 P1' _cell_volume 95.97593131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81696872 1.81696872 1.81696872 1 Mo Mo1 1 2.72161508 2.72161508 4.54625980 1 Mo Mo2 1 2.72161508 4.54625980 2.72161508 1 Mo Mo3 1 4.54625980 2.72161508 2.72161508 1 Mo Mo4 1 4.54625980 4.54625980 4.54625980 1 P P5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrMo4P
F-43m
216
cubic
-43m
8,076.566718
false
[CIF] data_HfCoW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19584877 _cell_length_b 3.19584877 _cell_length_c 6.25913980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCoW2 _chemical_formula_sum 'Hf1 Co1 W2' _cell_volume 63.92740739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.07896056 1 Hf Hf1 1 1.59792439 1.59792439 4.61639445 1 W W2 1 0.00000000 0.00000000 0.11294624 1 W W3 1 1.59792439 1.59792439 1.58040845 1 [/CIF]
CoHfW2
P4mm
99
tetragonal
4mm
15,717.788906
false
[CIF] data_Y _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57498481 _cell_length_b 3.57498481 _cell_length_c 3.57498481 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y _chemical_formula_sum Y1 _cell_volume 32.30781622 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Y
Fm-3m
225
cubic
m-3m
4,569.533149
false
[CIF] data_NaZn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.68475110 _cell_length_b 9.68475110 _cell_length_c 9.68475110 _cell_angle_alpha 18.08954042 _cell_angle_beta 18.08954042 _cell_angle_gamma 18.08954042 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZn2Ga _chemical_formula_sum 'Na1 Zn2 Ga1' _cell_volume 76.47497599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 14.28577491 1 Na Na1 1 -0.00000000 -0.00000000 -0.00000000 1 Zn Zn2 1 0.00000000 0.00000000 6.97074844 1 Zn Zn3 1 -0.00000000 -0.00000000 21.60080138 1 [/CIF]
GaNaZn2
R-3m
166
trigonal
-3m
4,852.375029
false
[CIF] data_ScZnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27827208 _cell_length_b 4.27827208 _cell_length_c 4.27827208 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnP _chemical_formula_sum 'Sc1 Zn1 P1' _cell_volume 55.37199915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 3.02519520 3.02519520 3.02519520 1 Zn Zn2 1 1.51259760 1.51259760 1.51259760 1 [/CIF]
PScZn
F-43m
216
cubic
-43m
4,237.705659
false
[CIF] data_KMg2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58901043 _cell_length_b 7.58901043 _cell_length_c 7.58901043 _cell_angle_alpha 145.85454976 _cell_angle_beta 145.85454976 _cell_angle_gamma 49.06285579 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMg2Br _chemical_formula_sum 'K1 Mg2 Br1' _cell_volume 137.08764582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 -0.00000000 6.90397828 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 2.22802190 -0.00000000 3.45198914 1 Mg Mg3 1 -0.00000000 2.22802190 3.45198914 1 [/CIF]
BrKMg2
I4/mmm
139
tetragonal
4/mmm
2,030.283404
false
[CIF] data_Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72296818 _cell_length_b 4.72296818 _cell_length_c 4.72296818 _cell_angle_alpha 97.15249137 _cell_angle_beta 97.15249137 _cell_angle_gamma 138.67524505 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl _chemical_formula_sum Tl2 _cell_volume 65.09221393 _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 Tl Tl0 1 -0.00000000 -0.00000000 0.00000000 1 Tl Tl1 1 0.00000000 3.12482342 0.83327450 1 [/CIF]
Tl2
I4_1/amd
141
tetragonal
4/mmm
10,427.866367
false
[CIF] data_SrCaTaAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36365172 _cell_length_b 5.36365172 _cell_length_c 5.36365172 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaTaAu _chemical_formula_sum 'Sr1 Ca1 Ta1 Au1' _cell_volume 109.11054141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89633725 1.89633725 1.89633725 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.79267450 3.79267450 3.79267450 1 Ta Ta3 1 5.68901175 5.68901175 5.68901175 1 [/CIF]
AuCaSrTa
F-43m
216
cubic
-43m
7,694.849767
false
[CIF] data_SrLiV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32993258 _cell_length_b 6.32993258 _cell_length_c 6.32993258 _cell_angle_alpha 144.99057229 _cell_angle_beta 144.99057229 _cell_angle_gamma 50.34857406 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiV _chemical_formula_sum 'Sr1 Li1 V1' _cell_volume 83.06626841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 11.01095821 1 Sr Sr1 1 0.00000000 0.00000000 7.69732700 1 V V2 1 0.00000000 -0.00000000 4.20652751 1 [/CIF]
LiSrV
I4mm
107
tetragonal
4mm
2,908.818412
false
[CIF] data_NaSbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81404555 _cell_length_b 5.81404555 _cell_length_c 3.08043808 _cell_angle_alpha 96.22155349 _cell_angle_beta 96.22155349 _cell_angle_gamma 90.13518151 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbSe2 _chemical_formula_sum 'Na1 Sb1 Se2' _cell_volume 102.89498961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Sb Sb1 1 4.10629833 -0.00000000 0.00000000 1 Se Se2 1 2.05314916 2.05799901 0.00000000 1 Se Se3 1 2.05314916 -2.05799901 0.00000000 1 [/CIF]
NaSbSe2
C2/m
12
monoclinic
2/m
4,884.542756
false
[CIF] data_CrAgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70352079 _cell_length_b 3.91103581 _cell_length_c 5.55335996 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.51203453 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAgRh2 _chemical_formula_sum 'Cr1 Ag1 Rh2' _cell_volume 58.69837587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 -0.05366218 1.95551791 2.76107121 1 Cr Cr1 1 1.20720605 0.00000000 4.41710237 1 Rh Rh2 1 2.55620125 1.95551791 5.43207103 1 Rh Rh3 1 1.33095633 0.00000000 1.26832115 1 [/CIF]
AgCrRh2
Pm
6
monoclinic
m
10,344.71759
false
[CIF] data_Ba5Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.91668908 _cell_length_b 9.91668908 _cell_length_c 9.91668908 _cell_angle_alpha 98.20428919 _cell_angle_beta 98.20428919 _cell_angle_gamma 135.60993120 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Au3 _chemical_formula_sum 'Ba10 Au6' _cell_volume 631.65213877 _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 Au Au0 1 0.00000000 0.00000000 1.87306693 1 Au Au1 1 0.00000000 -0.00000000 5.61920079 1 Au Au2 1 2.00773593 8.50031644 -0.00000000 1 Au Au3 1 4.48484459 -2.00773593 3.74613386 1 Au Au4 1 2.00773593 4.48484459 3.74613386 1 Au Au5 1 4.48484459 2.00773593 0.00000000 1 Ba Ba6 1 0.00000000 6.49258051 1.87306693 1 Ba Ba7 1 6.49258051 0.00000000 1.87306693 1 Ba Ba8 1 1.07283439 2.67259338 -0.00000000 1 Ba Ba9 1 5.41974612 3.81998714 3.74613386 1 Ba Ba10 1 7.56541491 3.81998714 0.00000000 1 Ba Ba11 1 -1.07283439 2.67259338 3.74613386 1 Ba Ba12 1 3.81998714 5.41974612 0.00000000 1 Ba Ba13 1 2.67259338 1.07283439 3.74613386 1 Ba Ba14 1 -3.81998714 5.41974612 3.74613386 1 Ba Ba15 1 10.31256765 1.07283439 -0.00000000 1 [/CIF]
Au6Ba10
I4/mcm
140
tetragonal
4/mmm
6,716.976512
false
[CIF] data_Mg5Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43377498 _cell_length_b 5.43377498 _cell_length_c 5.06837201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Ga _chemical_formula_sum 'Mg5 Ga1' _cell_volume 129.59922813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 3.64716270 0.00000000 2.53418601 1 Mg Mg1 1 -1.82358135 3.15853555 2.53418601 1 Mg Mg2 1 0.89330614 1.54725162 2.53418601 1 Mg Mg3 1 -0.00000000 3.13719145 0.00000000 1 Mg Mg4 1 2.71688749 1.56859572 0.00000000 1 Ga Ga5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaMg5
P-62m
189
hexagonal
-6m2
2,450.437244
false
[CIF] data_TbNpBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40772438 _cell_length_b 5.40772438 _cell_length_c 5.40772438 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbNpBi2 _chemical_formula_sum 'Tb1 Np1 Bi2' _cell_volume 111.82235831 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.91191929 1.91191929 1.91191929 1 Bi Bi1 1 5.73575787 5.73575787 5.73575787 1 Np Np2 1 3.82383858 3.82383858 3.82383858 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2NpTb
Fm-3m
225
cubic
m-3m
12,086.042257
false
[CIF] data_YTcBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00386831 _cell_length_b 4.43865372 _cell_length_c 5.18771947 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.58897662 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTcBr2 _chemical_formula_sum 'Y1 Tc1 Br2' _cell_volume 92.10092948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.79379149 2.21932686 1.41124170 1 Br Br1 1 0.97574342 2.21932686 3.77118255 1 Tc Tc2 1 1.88476746 0.00000000 2.59121213 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2TcY
P2/m
10
monoclinic
2/m
6,267.435916
false
[CIF] data_Mg(MoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31752726 _cell_length_b 6.31752726 _cell_length_c 6.31752726 _cell_angle_alpha 60.81367107 _cell_angle_beta 60.81367107 _cell_angle_gamma 60.81367107 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(MoO2)2 _chemical_formula_sum 'Mg2 Mo4 O8' _cell_volume 181.56151221 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 -0.00000000 0.05051945 1 Mg Mg1 1 0.00000000 -0.00000000 9.67095177 1 Mo Mo2 1 0.00000000 0.00000000 3.61199872 1 Mo Mo3 1 -1.60915318 -0.92904502 7.02773511 1 Mo Mo4 1 0.00000000 1.85809004 7.02773511 1 Mo Mo5 1 1.60915318 -0.92904502 7.02773511 1 O O6 1 -1.46416865 0.84533816 8.31834860 1 O O7 1 -0.00000000 -1.69067632 8.31834860 1 O O8 1 1.46416865 0.84533816 8.31834860 1 O O9 1 -0.00000000 -0.00000000 5.94947483 1 O O10 1 -0.00000000 -0.00000000 13.37037059 1 O O11 1 -1.49429167 -0.86272970 10.93507140 1 O O12 1 -0.00000000 1.72545939 10.93507140 1 O O13 1 1.49429167 -0.86272970 10.93507140 1 [/CIF]
Mg2Mo4O8
R3m
160
trigonal
3m
5,125.762685
false
[CIF] data_YCdAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90714823 _cell_length_b 4.90714823 _cell_length_c 4.90714823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCdAs _chemical_formula_sum 'Y1 Cd1 As1' _cell_volume 83.55501720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 3.46987779 3.46987779 3.46987779 1 Y Y2 1 1.73493889 1.73493890 1.73493890 1 [/CIF]
AsCdY
F-43m
216
cubic
-43m
5,489.852714
false
[CIF] data_Al2H17C26O10F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72322563 _cell_length_b 11.13029278 _cell_length_c 17.67125004 _cell_angle_alpha 102.47058021 _cell_angle_beta 98.66935663 _cell_angle_gamma 106.94722254 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2H17C26O10F _chemical_formula_sum 'Al2 H17 C26 O10 F1' _cell_volume 1202.34110586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 3.76822347 2.90057197 8.40783130 1 Al Al1 1 0.40629557 2.87675573 8.40162513 1 H H2 1 -1.25607779 4.34722895 9.34099996 1 H H3 1 2.09698846 2.10325520 6.83016291 1 H H4 1 0.82904569 -1.24518857 8.25059914 1 H H5 1 3.26431537 -1.08406574 8.56648862 1 H H6 1 -2.52554719 6.89913821 8.30516022 1 H H7 1 -2.62309249 2.66658176 12.41470228 1 H H8 1 -2.40930027 1.95787907 14.79621357 1 H H9 1 0.27265196 0.46375777 14.64189386 1 H H10 1 0.54540626 5.41131168 2.19491586 1 H H11 1 3.45271470 3.10708084 4.33348699 1 H H12 1 3.25866583 3.84666169 1.96482706 1 H H13 1 -0.77740985 1.97021099 11.71709971 1 H H14 1 -0.15485434 0.41508978 11.22744348 1 H H15 1 -1.01695846 0.55421273 12.78236940 1 H H16 1 1.79163937 5.36524526 4.07842628 1 H H17 1 0.92242481 5.38452518 5.63772470 1 H H18 1 1.62133350 3.89065954 5.06210867 1 C C19 1 2.09083655 2.39980656 10.76295156 1 C C20 1 2.06783486 5.31853871 8.50428299 1 C C21 1 -1.27743883 3.36185859 6.01601090 1 C C22 1 -1.27350691 0.48129512 8.34707357 1 C C23 1 2.06879576 6.81372543 8.47993847 1 C C24 1 -1.30637182 -1.01292354 8.39325689 1 C C25 1 0.90688840 7.59948813 8.55827224 1 C C26 1 -0.12469713 -1.76363493 8.33066493 1 C C27 1 4.18462882 -1.66285027 8.50807692 1 C C28 1 -3.43088626 7.49684454 8.36570158 1 C C29 1 2.08965336 1.97148135 12.19125680 1 C C30 1 -3.45525575 2.18620616 12.92354731 1 C C31 1 -3.33518543 1.79258826 14.24572831 1 C C32 1 2.30004625 1.15711846 14.88043942 1 C C33 1 1.11170145 0.95645954 14.14802460 1 C C34 1 0.97694281 1.34922518 12.81311087 1 C C35 1 2.40352104 0.71634110 16.22066607 1 C C36 1 -1.55668474 5.12819057 0.57804206 1 C C37 1 -1.46307990 4.68038974 1.91636254 1 C C38 1 -0.29005563 4.89407843 2.66943365 1 C C39 1 -0.16512604 4.48285365 3.99954403 1 C C40 1 -1.27114096 3.82574596 4.59793078 1 C C41 1 4.28521960 3.60945313 3.84686681 1 C C42 1 4.17445091 4.02003927 2.52948188 1 C C43 1 -0.31546046 1.05572642 12.10541487 1 C C44 1 1.11157585 4.80047440 4.72720085 1 O O45 1 3.22867972 2.55630433 10.20560346 1 O O46 1 0.94052343 4.73041629 8.47487035 1 O O47 1 -0.15416029 3.12546574 6.57496039 1 O O48 1 4.32782732 1.07609675 8.29744298 1 O O49 1 -2.42094400 3.21733732 6.57107579 1 O O50 1 -0.12984349 1.03744813 8.35804326 1 O O51 1 0.96955176 2.59788213 10.19240385 1 O O52 1 -3.51433142 4.75003463 8.54617090 1 O O53 1 -1.27180361 3.43156410 9.02043404 1 O O54 1 2.09101483 2.39147362 7.75408165 1 F F55 1 -0.31869426 7.02530951 8.70332803 1 [/CIF]
C26H17Al2FO10
P1
1
triclinic
1
776.680699
true
[CIF] data_Zn2FeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65480515 _cell_length_b 4.65480515 _cell_length_c 6.17883941 _cell_angle_alpha 99.70454484 _cell_angle_beta 99.70454484 _cell_angle_gamma 40.09566637 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2FeBr _chemical_formula_sum 'Zn2 Fe1 Br1' _cell_volume 84.82682302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.73159983 -0.00000000 2.82176135 1 Fe Fe1 1 6.64099693 -0.00000000 0.93459713 1 Zn Zn2 1 0.35691084 -0.00000000 0.16467417 1 Zn Zn3 1 1.72565812 -0.00000000 5.19679185 1 [/CIF]
BrFeZn2
Cm
8
monoclinic
m
5,217.083351
false
[CIF] data_FeTe3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26684003 _cell_length_b 5.26684003 _cell_length_c 5.26684003 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTe3Pd _chemical_formula_sum 'Fe1 Te3 Pd1' _cell_volume 146.10005625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 2.63342002 0.00000000 2.63342002 1 Te Te1 1 2.63342002 2.63342002 0.00000000 1 Te Te2 1 0.00000000 2.63342002 2.63342002 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 Pd Pd4 1 2.63342002 2.63342002 2.63342002 1 [/CIF]
FePdTe3
Pm-3m
221
cubic
m-3m
6,195.0813
false
[CIF] data_MgTiCuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38766158 _cell_length_b 4.38766158 _cell_length_c 4.38766158 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiCuSi _chemical_formula_sum 'Mg1 Ti1 Cu1 Si1' _cell_volume 59.72888022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.55127263 1.55127263 1.55127263 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 3.10254526 3.10254526 3.10254526 1 Ti Ti3 1 4.65381789 4.65381789 4.65381789 1 [/CIF]
CuMgSiTi
F-43m
216
cubic
-43m
4,553.946265
false
[CIF] data_FeNiIr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06112889 _cell_length_b 5.06112889 _cell_length_c 5.06112889 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNiIr4 _chemical_formula_sum 'Fe1 Ni1 Ir4' _cell_volume 91.66999235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 4.47400820 4.47400820 2.68350892 1 Ir Ir2 1 2.68350892 2.68350892 2.68350892 1 Ir Ir3 1 4.47400820 2.68350892 4.47400820 1 Ir Ir4 1 2.68350892 4.47400820 4.47400820 1 Ni Ni5 1 5.36813784 5.36813784 5.36813784 1 [/CIF]
FeIr4Ni
F-43m
216
cubic
-43m
16,002.301312
false
[CIF] data_AgSn2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22866859 _cell_length_b 4.77199407 _cell_length_c 6.54874378 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.03822860 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSn2Hg _chemical_formula_sum 'Ag1 Sn2 Hg1' _cell_volume 99.64495068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 1.09995198 0.00000000 3.23371646 1 Sn Sn2 1 -0.00407543 2.38599703 4.97370193 1 Sn Sn3 1 2.20397940 2.38599703 1.49373098 1 [/CIF]
AgHgSn2
P2/m
10
monoclinic
2/m
9,096.818961
false
[CIF] data_LiCaZr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33387195 _cell_length_b 3.33387195 _cell_length_c 9.21907879 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaZr2 _chemical_formula_sum 'Li1 Ca1 Zr2' _cell_volume 102.46731512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.66693597 1.66693597 4.74534970 1 Li Li1 1 0.00000000 0.00000000 7.12396800 1 Zr Zr2 1 1.66693597 1.66693597 9.20198929 1 Zr Zr3 1 0.00000000 0.00000000 1.97638998 1 [/CIF]
CaLiZr2
P4mm
99
tetragonal
4mm
3,718.638647
false
[CIF] data_Zr(InBr3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41416400 _cell_length_b 7.41416400 _cell_length_c 10.83116100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(InBr3)2 _chemical_formula_sum 'Zr2 In4 Br12' _cell_volume 595.38705525 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.23746999 1.40929000 0.00000000 1 Br Br1 1 6.00487400 2.23746999 0.00000000 1 Br Br2 1 1.40929000 5.17669401 0.00000000 1 Br Br3 1 5.17669401 6.00487400 0.00000000 1 Br Br4 1 0.00000000 0.00000000 2.64765998 1 Br Br5 1 3.70708200 3.70708200 2.76792052 1 Br Br6 1 2.29779200 1.46961201 5.41558050 1 Br Br7 1 5.94455199 2.29779200 5.41558050 1 Br Br8 1 1.46961201 5.11637200 5.41558050 1 Br Br9 1 5.11637200 5.94455199 5.41558050 1 Br Br10 1 3.70708200 3.70708200 8.06324048 1 Br Br11 1 0.00000000 0.00000000 8.18350102 1 In In12 1 3.70708200 0.00000000 2.70779025 1 In In13 1 0.00000000 3.70708200 2.70779025 1 In In14 1 3.70708200 0.00000000 8.12337075 1 In In15 1 0.00000000 3.70708200 8.12337075 1 Zr Zr16 1 0.00000000 0.00000000 0.00000000 1 Zr Zr17 1 3.70708200 3.70708200 5.41558050 1 [/CIF]
Br12In4Zr2
P4/mnc
128
tetragonal
4/mmm
4,463.996436
false
[CIF] data_CdCuHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29577101 _cell_length_b 6.29577101 _cell_length_c 6.29577101 _cell_angle_alpha 151.37621843 _cell_angle_beta 151.37621843 _cell_angle_gamma 40.92493800 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCuHg _chemical_formula_sum 'Cd1 Cu1 Hg1' _cell_volume 57.14759598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 -0.00000000 11.56809172 1 Cu Cu1 1 0.00000000 -0.00000000 3.95548330 1 Hg Hg2 1 0.00000000 0.00000000 8.07049127 1 [/CIF]
CdCuHg
I4mm
107
tetragonal
4mm
10,941.335208
false
[CIF] data_Mg6Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61732188 _cell_length_b 8.30384627 _cell_length_c 11.79028047 _cell_angle_alpha 79.81117675 _cell_angle_beta 82.23776956 _cell_angle_gamma 76.28766280 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6Si5 _chemical_formula_sum 'Mg12 Si10' _cell_volume 430.19206785 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 6.75815946 4.56178507 10.41167388 1 Mg Mg1 1 2.72923909 6.25424143 7.42517137 1 Mg Mg2 1 2.73582042 6.46158020 4.34924439 1 Mg Mg3 1 6.91607003 7.74345165 10.50129837 1 Mg Mg4 1 4.51261684 4.00599982 8.22284118 1 Mg Mg5 1 5.19823545 6.59018523 1.96948464 1 Mg Mg6 1 2.03662888 3.01338084 4.00486645 1 Mg Mg7 1 4.37539973 1.99629402 5.78093785 1 Mg Mg8 1 1.51151978 1.49253238 8.43159392 1 Mg Mg9 1 3.27345404 1.90822090 1.44085380 1 Mg Mg10 1 3.07142413 4.90456035 0.66146414 1 Mg Mg11 1 2.88174888 7.97221150 0.19315200 1 Si Si12 1 2.16762498 3.51172018 6.74138867 1 Si Si13 1 5.12075831 8.53244616 3.81291892 1 Si Si14 1 0.81099321 0.61183387 2.87882204 1 Si Si15 1 4.67550907 6.45829564 9.44218075 1 Si Si16 1 5.67839442 8.25737430 7.95903664 1 Si Si17 1 4.85348326 7.34071313 5.90867416 1 Si Si18 1 5.47405427 3.71940675 1.50283107 1 Si Si19 1 5.31702523 5.00424113 5.58698099 1 Si Si20 1 4.76691702 2.53666548 10.55994544 1 Si Si21 1 4.28743936 4.32789283 3.52141841 1 [/CIF]
Mg12Si10
P1
1
triclinic
1
2,209.904819
false
[CIF] data_TlCuCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87116590 _cell_length_b 4.87116590 _cell_length_c 4.86424858 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCuCl3 _chemical_formula_sum 'Tl1 Cu1 Cl3' _cell_volume 115.42014133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 2.43558295 2.43558295 0.02201281 1 Cu Cu1 1 0.00000000 0.00000000 2.50024438 1 Cl Cl2 1 0.00000000 2.43558295 2.50600999 1 Cl Cl3 1 0.00000000 0.00000000 0.06836046 1 Cl Cl4 1 2.43558295 0.00000000 2.50600999 1 [/CIF]
Cl3CuTl
P4mm
99
tetragonal
4mm
5,384.87871
false
[CIF] data_HfSbSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58204275 _cell_length_b 3.58204275 _cell_length_c 7.17911208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSbSe _chemical_formula_sum 'Hf1 Sb1 Se1' _cell_volume 79.77428041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79102139 1.03404666 6.97384490 1 Sb Sb1 1 0.00000002 2.06809334 2.02698238 1 Se Se2 1 0.00000000 0.00000000 5.35739681 1 [/CIF]
HfSbSe
P3m1
156
trigonal
3m
7,893.434017
false
[CIF] data_BaBiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10344923 _cell_length_b 4.03217195 _cell_length_c 7.86010237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBiIr2 _chemical_formula_sum 'Ba1 Bi1 Ir2' _cell_volume 98.35849876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.51561267 1 Bi Bi1 1 1.55172462 2.01608598 6.48551996 1 Ir Ir2 1 0.00000000 0.00000000 0.40707431 1 Ir Ir3 1 1.55172462 2.01608598 1.38194661 1 [/CIF]
BaBiIr2
Pmm2
25
orthorhombic
mm2
12,336.754399
false
[CIF] data_BaCaGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.63430700 _cell_length_b 5.11124600 _cell_length_c 9.25700100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaGe _chemical_formula_sum 'Ba4 Ca4 Ge4' _cell_volume 408.53058943 _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 Ba Ba0 1 0.24496392 1.27781150 1.62816762 1 Ba Ba1 1 8.38934308 3.83343450 7.62883338 1 Ba Ba2 1 4.56211742 1.27781150 3.00033288 1 Ba Ba3 1 4.07218958 3.83343450 6.25666812 1 Ca Ca4 1 7.41353687 3.83343450 3.94220496 1 Ca Ca5 1 5.53792363 1.27781150 8.57070546 1 Ca Ca6 1 3.09638337 3.83343450 0.68629554 1 Ca Ca7 1 1.22077013 1.27781150 5.31479604 1 Ge Ge8 1 2.42582582 1.27781150 8.25364392 1 Ge Ge9 1 1.89132768 3.83343450 3.62514342 1 Ge Ge10 1 6.74297932 1.27781150 5.63185758 1 Ge Ge11 1 6.20848118 3.83343450 1.00335708 1 [/CIF]
Ba4Ca4Ge4
Pnma
62
orthorhombic
mmm
4,065.394383
false
[CIF] data_Hf2FePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28549357 _cell_length_b 5.28549357 _cell_length_c 5.28549357 _cell_angle_alpha 139.04920931 _cell_angle_beta 124.64968979 _cell_angle_gamma 71.10528409 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2FePb _chemical_formula_sum 'Hf2 Fe1 Pb1' _cell_volume 78.07112626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 2.45489016 2.45170750 1 Hf Hf2 1 1.84889267 -0.00000000 1.84847302 1 Pb Pb3 1 0.00000000 0.00000000 4.30018052 1 [/CIF]
FeHf2Pb
Immm
71
orthorhombic
mmm
13,187.663404
false
[CIF] data_NaFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55041188 _cell_length_b 3.48932020 _cell_length_c 7.95877532 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.37644785 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFe _chemical_formula_sum 'Na2 Fe2' _cell_volume 70.38860400 _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 Fe Fe0 1 1.41695411 0.87233005 3.56178535 1 Fe Fe1 1 0.24955283 2.61699015 4.34775424 1 Na Na2 1 -0.72038858 0.87233005 6.46012469 1 Na Na3 1 2.38689552 2.61699015 1.44941490 1 [/CIF]
Fe2Na2
P2_1/m
11
monoclinic
2/m
3,719.585466
false
[CIF] data_MgTl2H12(SeO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47587900 _cell_length_b 12.91012500 _cell_length_c 9.54437514 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.82679857 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTl2H12(SeO7)2 _chemical_formula_sum 'Mg2 Tl4 H24 Se4 O28' _cell_volume 767.70190175 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -1.30152000 6.45506250 4.59127650 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 3.19867467 1.83276008 3.48607360 1 Tl Tl3 1 1.97568433 8.28782258 1.10520290 1 Tl Tl4 1 0.67416433 11.07736492 5.69647940 1 Tl Tl5 1 1.89715467 4.62230242 8.07735010 1 H H6 1 3.64671318 5.31642821 2.67087410 1 H H7 1 1.52764582 11.77149071 1.92040240 1 H H8 1 0.22612582 7.59369679 6.51167890 1 H H9 1 2.34519318 1.13863429 7.26215060 1 H H10 1 5.15443005 4.83519039 2.41301882 1 H H11 1 0.01992895 11.29025289 2.17825768 1 H H12 1 -1.28159105 8.07493461 6.76953418 1 H H13 1 3.85291005 1.61987211 7.00429532 1 H H14 1 -1.56375108 5.20461361 6.99882252 1 H H15 1 4.13507008 11.65967611 6.77500698 1 H H16 1 5.43659008 7.70551139 2.18373048 1 H H17 1 -0.26223108 1.25044889 2.40754602 1 H H18 1 4.79413359 4.09911961 5.87399651 1 H H19 1 -2.22281459 10.55418211 7.89983299 1 H H20 1 -0.92129459 8.81100539 3.30855649 1 H H21 1 6.09565359 2.35594289 1.28272001 1 H H22 1 2.77530872 7.21385510 5.50049617 1 H H23 1 -0.20398972 0.75879260 8.27333333 1 H H24 1 1.09753028 5.69626990 3.68205683 1 H H25 1 4.07682872 12.15133240 0.90921967 1 H H26 1 3.13693555 8.24454784 4.35826922 1 H H27 1 2.03742345 1.78948534 0.23300728 1 H H28 1 0.73590345 4.66557716 4.82428378 1 H H29 1 1.83541555 11.12063966 8.94954572 1 Se Se30 1 1.44729140 4.63362460 0.86622695 1 Se Se31 1 3.72706760 11.08868710 3.72504955 1 Se Se32 1 2.42554760 8.27650040 8.31632605 1 Se Se33 1 0.14577140 1.82143790 5.45750345 1 O O34 1 2.49690843 3.32398279 0.82305059 1 O O35 1 2.67745057 9.77904529 3.76822591 1 O O36 1 1.37593057 9.58614221 8.35950241 1 O O37 1 1.19538843 3.13107971 5.41432709 1 O O38 1 -1.03724846 5.50764007 8.62361100 1 O O39 1 3.60856746 11.96270257 5.15021850 1 O O40 1 4.91008746 7.40248493 0.55894200 1 O O41 1 0.26427154 0.94742243 4.03233450 1 O O42 1 1.94881611 5.65844324 2.11173008 1 O O43 1 3.22554289 12.11350574 2.47954642 1 O O44 1 1.92402289 7.25168176 7.07082292 1 O O45 1 0.64729611 0.79661926 6.70300658 1 O O46 1 -0.13267183 4.11148751 1.12701146 1 O O47 1 5.30703083 10.56655001 3.46426504 1 O O48 1 4.00551083 8.79863749 8.05554154 1 O O49 1 -1.43419183 2.34357499 5.71828796 1 O O50 1 4.51186763 5.11518518 3.10929509 1 O O51 1 0.66249137 11.57024768 1.48198141 1 O O52 1 -0.63902863 7.79493982 6.07325791 1 O O53 1 3.21034763 1.33987732 7.70057159 1 O O54 1 4.61053042 5.05951672 6.06357950 1 O O55 1 -2.03921142 11.51457922 7.71025000 1 O O56 1 -0.73769142 7.85060828 3.11897350 1 O O57 1 5.91205042 1.39554578 1.47230300 1 O O58 1 3.31024411 7.31682625 4.67523258 1 O O59 1 -0.73892511 0.86176375 9.09859692 1 O O60 1 0.56259489 5.59329875 4.50732042 1 O O61 1 4.61176411 12.04836125 0.08395608 1 [/CIF]
H24Mg2O28Se4Tl4
P2_1/c
14
monoclinic
2/m
3,577.941188
true
[CIF] data_Sr2BAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24425488 _cell_length_b 5.24425488 _cell_length_c 5.24425488 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2BAu _chemical_formula_sum 'Sr2 B1 Au1' _cell_volume 101.98501777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 3.70824819 3.70824819 3.70824819 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 5.56237228 5.56237229 5.56237229 1 Sr Sr3 1 1.85412409 1.85412409 1.85412409 1 [/CIF]
AuBSr2
Fm-3m
225
cubic
m-3m
6,236.363442
false
[CIF] data_Sr2TaAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35225310 _cell_length_b 5.35225310 _cell_length_c 5.35225310 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TaAs _chemical_formula_sum 'Sr2 Ta1 As1' _cell_volume 108.41638663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 3.78461446 3.78461446 3.78461446 1 Sr Sr2 1 1.89230723 1.89230723 1.89230723 1 Ta Ta3 1 5.67692169 5.67692169 5.67692169 1 [/CIF]
AsSr2Ta
F-43m
216
cubic
-43m
6,603.006757
false
[CIF] data_ReTc2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74489233 _cell_length_b 2.74489233 _cell_length_c 7.76685356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2Rh _chemical_formula_sum 'Re1 Tc2 Rh1' _cell_volume 58.51884479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 0.00000000 3.88342678 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.37244617 1.37244617 1.95353889 1 Tc Tc3 1 1.37244617 1.37244617 5.81331467 1 [/CIF]
ReRhTc2
P4/mmm
123
tetragonal
4/mmm
13,817.225381
false
[CIF] data_TaCdRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50521396 _cell_length_b 4.50521396 _cell_length_c 4.50521396 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCdRu2 _chemical_formula_sum 'Ta1 Cd1 Ru2' _cell_volume 64.65933964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 4.77850101 4.77850101 4.77850101 1 Ru Ru2 1 1.59283367 1.59283367 1.59283367 1 Ta Ta3 1 3.18566734 3.18566734 3.18566734 1 [/CIF]
CdRu2Ta
Fm-3m
225
cubic
m-3m
12,725.079659
false
[CIF] data_Cu2AgHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49648689 _cell_length_b 4.49648689 _cell_length_c 4.49648689 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2AgHg _chemical_formula_sum 'Cu2 Ag1 Hg1' _cell_volume 64.28431139 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.17949637 3.17949637 3.17949637 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 1.58974819 1.58974819 1.58974818 1 Hg Hg3 1 4.76924456 4.76924456 4.76924456 1 [/CIF]
AgCu2Hg
F-43m
216
cubic
-43m
11,250.771874
false
[CIF] data_HfW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58773486 _cell_length_b 4.58773486 _cell_length_c 2.89398675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfW2 _chemical_formula_sum 'Hf1 W2' _cell_volume 52.75016114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 -0.00000000 2.64872995 1.04142628 1 W W2 1 2.29386743 1.32436498 1.85256047 1 [/CIF]
HfW2
P-3m1
164
trigonal
-3m
17,193.058785
false
[CIF] data_SnBi4Te7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45553850 _cell_length_b 4.45553850 _cell_length_c 25.13392400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnBi4Te7 _chemical_formula_sum 'Sn1 Bi4 Te7' _cell_volume 432.10702863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 2.22776925 1.28620318 3.94235652 1 Bi Bi2 1 0.00000000 2.57240635 21.19156749 1 Bi Bi3 1 2.22776925 1.28620318 10.52794728 1 Bi Bi4 1 0.00000000 2.57240635 14.60597672 1 Te Te5 1 0.00000000 0.00000000 12.56696200 1 Te Te6 1 2.22776925 1.28620318 23.26272849 1 Te Te7 1 0.00000000 2.57240635 1.87119551 1 Te Te8 1 0.00000000 0.00000000 19.48793985 1 Te Te9 1 0.00000000 0.00000000 5.64598415 1 Te Te10 1 2.22776925 1.28620318 16.32832913 1 Te Te11 1 0.00000000 2.57240635 8.80559487 1 [/CIF]
Bi4SnTe7
P-3m1
164
trigonal
-3m
7,101.013549
false
[CIF] data_Co2IrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15520726 _cell_length_b 4.15520726 _cell_length_c 4.15520726 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2IrRu _chemical_formula_sum 'Co2 Ir1 Ru1' _cell_volume 50.72979123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46908762 1.46908762 1.46908762 1 Co Co1 1 4.40726284 4.40726285 4.40726285 1 Ir Ir2 1 2.93817523 2.93817523 2.93817523 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2IrRu
Fm-3m
225
cubic
m-3m
13,458.290481
false
[CIF] data_Cu2NiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78320474 _cell_length_b 4.78320474 _cell_length_c 4.78320474 _cell_angle_alpha 134.16477420 _cell_angle_beta 134.16477420 _cell_angle_gamma 66.83075893 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2NiSn _chemical_formula_sum 'Cu2 Ni1 Sn1' _cell_volume 55.40578361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 -0.00000000 1.86261392 1.99627067 1 Cu Cu1 1 1.86261392 0.00000000 1.99627067 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 -0.00000000 -0.00000000 3.99254134 1 [/CIF]
Cu2NiSn
I4/mmm
139
tetragonal
4/mmm
9,125.879545
false
[CIF] data_Na2LiMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02359015 _cell_length_b 5.01907453 _cell_length_c 6.34663259 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.74911069 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiMn _chemical_formula_sum 'Na2 Li1 Mn1' _cell_volume 94.92320965 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.99348531 0.00000000 3.33491518 1 Mn Mn1 1 -0.00848249 2.50953727 4.55005548 1 Na Na2 1 1.91727396 0.00000000 6.13472148 1 Na Na3 1 1.96994360 2.50953727 1.61775515 1 [/CIF]
LiMnNa2
Pm
6
monoclinic
m
1,886.824016
false
[CIF] data_HfMgZnCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78271790 _cell_length_b 4.78271790 _cell_length_c 4.78271790 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMgZnCd _chemical_formula_sum 'Hf1 Mg1 Zn1 Cd1' _cell_volume 77.35872424 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 5.07283839 5.07283839 5.07283839 1 Hf Hf1 1 1.69094613 1.69094613 1.69094613 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 3.38189226 3.38189226 3.38189226 1 [/CIF]
CdHfMgZn
F-43m
216
cubic
-43m
8,169.446012
false
[CIF] data_GeMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46607797 _cell_length_b 4.46607797 _cell_length_c 2.94230418 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeMoRu2 _chemical_formula_sum 'Ge1 Mo1 Ru2' _cell_volume 58.68676499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 2.23303898 2.23303898 0.00000000 1 Ru Ru2 1 2.23303898 0.00000000 1.47115209 1 Ru Ru3 1 0.00000000 2.23303898 1.47115209 1 [/CIF]
GeMoRu2
P4/mmm
123
tetragonal
4/mmm
10,490.069672
false
[CIF] data_Co3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86870104 _cell_length_b 4.86870104 _cell_length_c 4.86870104 _cell_angle_alpha 148.93265735 _cell_angle_beta 64.06047073 _cell_angle_gamma 125.51111976 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Ir _chemical_formula_sum 'Co3 Ir1' _cell_volume 47.97982477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.18025960 0.00314550 1 Co Co1 1 -0.00000000 -0.00000000 2.97316183 1 Co Co2 1 0.00000000 2.07480156 0.00314550 1 Ir Ir3 1 1.30386069 -0.00000000 0.73526582 1 [/CIF]
Co3Ir
Imm2
44
orthorhombic
mm2
12,771.335839
false
[CIF] data_KAgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65250427 _cell_length_b 6.65250427 _cell_length_c 6.65250427 _cell_angle_alpha 156.99556844 _cell_angle_beta 135.16923675 _cell_angle_gamma 50.97444637 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAgW2 _chemical_formula_sum 'K1 Ag1 W2' _cell_volume 80.83058293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 -0.00000000 -0.00000000 6.00509097 1 K K1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 1.32654814 0.00000000 3.38806800 1 W W3 1 -0.00000000 2.53672339 2.61702297 1 [/CIF]
AgKW2
Immm
71
orthorhombic
mmm
10,572.991196
false
[CIF] data_Tc2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41241674 _cell_length_b 4.41241674 _cell_length_c 4.41241674 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2MoW _chemical_formula_sum 'Tc2 Mo1 W1' _cell_volume 60.74556463 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 -0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 4.68007470 4.68007470 4.68007470 1 Tc Tc2 1 1.56002490 1.56002490 1.56002490 1 W W3 1 3.12004980 3.12004980 3.12004980 1 [/CIF]
MoTc2W
Fm-3m
225
cubic
m-3m
13,055.999294
false
[CIF] data_CoHg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33416796 _cell_length_b 6.33416796 _cell_length_c 4.44778396 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.08525851 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoHg3 _chemical_formula_sum 'Co2 Hg6' _cell_volume 155.94923281 _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 Co Co0 1 3.21077170 -1.51035008 1.11194599 1 Co Co1 1 3.21077170 1.51035008 3.33583797 1 Hg Hg2 1 1.65583520 -0.99925102 3.33583797 1 Hg Hg3 1 3.21077170 -3.48172637 3.33583797 1 Hg Hg4 1 1.65583520 0.99925102 1.11194599 1 Hg Hg5 1 4.76570820 -0.99925102 3.33583797 1 Hg Hg6 1 3.21077170 3.48172637 1.11194599 1 Hg Hg7 1 4.76570820 0.99925102 1.11194599 1 [/CIF]
Co2Hg6
Cmcm
63
orthorhombic
mmm
14,070.264367
false
[CIF] data_SnHgB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23902346 _cell_length_b 6.23902346 _cell_length_c 6.23902346 _cell_angle_alpha 147.79137501 _cell_angle_beta 147.79137501 _cell_angle_gamma 46.19343409 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnHgB2 _chemical_formula_sum 'Sn1 Hg1 B2' _cell_volume 68.75370759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73062380 -0.00000000 2.86946408 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 0.00000000 1.73062380 2.86946408 1 Sn Sn3 1 0.00000000 -0.00000000 5.73892815 1 [/CIF]
B2HgSn
I-4m2
119
tetragonal
-42m
8,233.945768
false
[CIF] data_AlZnNiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26036293 _cell_length_b 4.26036293 _cell_length_c 4.26036293 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnNiPt _chemical_formula_sum 'Al1 Zn1 Ni1 Pt1' _cell_volume 54.67953272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 3.01253152 3.01253152 3.01253152 1 Pt Pt2 1 1.50626576 1.50626576 1.50626576 1 Zn Zn3 1 4.51879728 4.51879728 4.51879728 1 [/CIF]
AlNiPtZn
F-43m
216
cubic
-43m
10,511.743635
false
[CIF] data_ScGaFePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40913486 _cell_length_b 4.40913486 _cell_length_c 4.40913486 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGaFePt _chemical_formula_sum 'Sc1 Ga1 Fe1 Pt1' _cell_volume 60.61012092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 1.55886458 1.55886458 1.55886458 1 Ga Ga1 1 4.67659374 4.67659374 4.67659374 1 Pt Pt2 1 3.11772916 3.11772916 3.11772916 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeGaPtSc
F-43m
216
cubic
-43m
10,016.581583
false
[CIF] data_K2CuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68201207 _cell_length_b 3.68201207 _cell_length_c 9.92849807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CuPb _chemical_formula_sum 'K2 Cu1 Pb1' _cell_volume 134.60276199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 1.84100604 1.84100604 2.15672435 1 K K2 1 1.84100604 1.84100604 7.77177372 1 Pb Pb3 1 0.00000000 0.00000000 4.96424904 1 [/CIF]
CuK2Pb
P4/mmm
123
tetragonal
4/mmm
4,304.870059
false
[CIF] data_Tc2HgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83981346 _cell_length_b 2.83981346 _cell_length_c 7.94998586 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2HgRh _chemical_formula_sum 'Tc2 Hg1 Rh1' _cell_volume 64.11298284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 1.41990673 1.41990673 4.00320751 1 Rh Rh1 1 0.00000000 0.00000000 6.14927161 1 Tc Tc2 1 1.41990673 1.41990673 0.02001321 1 Tc Tc3 1 0.00000000 0.00000000 1.75248646 1 [/CIF]
HgRhTc2
P4mm
99
tetragonal
4mm
12,983.97478
false
[CIF] data_Sc2GaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83822363 _cell_length_b 3.83822363 _cell_length_c 5.41983368 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GaP _chemical_formula_sum 'Sc2 Ga1 P1' _cell_volume 79.84477642 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 1.91911182 1.91911182 2.06646709 1 P P1 1 0.00000000 0.00000000 4.71011594 1 Sc Sc2 1 1.91911182 1.91911182 4.76534080 1 Sc Sc3 1 0.00000000 0.00000000 2.00766037 1 [/CIF]
GaPSc2
P4mm
99
tetragonal
4mm
3,964.104074
false
[CIF] data_LaReSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82156640 _cell_length_b 4.66449019 _cell_length_c 5.33758667 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.09400691 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaReSe2 _chemical_formula_sum 'La1 Re1 Se2' _cell_volume 93.36798714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 1.21753967 0.00000000 2.42092261 1 Re Re1 1 -0.50694281 2.33224510 4.21449435 1 Se Se2 1 -0.63674658 0.00000000 4.77472981 1 Se Se3 1 3.09086228 2.33224510 1.68445849 1 [/CIF]
LaReSe2
Pm
6
monoclinic
m
8,590.67772
false
[CIF] data_Tl2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02885220 _cell_length_b 5.02885220 _cell_length_c 3.05047141 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Rh _chemical_formula_sum 'Tl2 Rh1' _cell_volume 66.80905587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Tl Tl1 1 0.00000000 2.90340917 1.52523571 1 Tl Tl2 1 2.51442610 1.45170459 1.52523571 1 [/CIF]
Rh2Tl4
P6/mmm
191
hexagonal
6/mmm
12,717.610183
false
[CIF] data_Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62563824 _cell_length_b 2.62563824 _cell_length_c 2.62563824 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt _chemical_formula_sum Pt1 _cell_volume 18.10108737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt2
Pm-3m
221
cubic
m-3m
17,896.84738
false
[CIF] data_Ca2PdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13292974 _cell_length_b 4.13292974 _cell_length_c 5.84861048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2PdPt _chemical_formula_sum 'Ca2 Pd1 Pt1' _cell_volume 99.90074864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 2.06646487 2.06646487 2.92430524 1 Pd Pd2 1 0.00000000 0.00000000 2.92430524 1 Pt Pt3 1 2.06646487 2.06646487 0.00000000 1 [/CIF]
Ca2PdPt
P4/mmm
123
tetragonal
4/mmm
6,343.909818
false
[CIF] data_V2BRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94305811 _cell_length_b 2.94305811 _cell_length_c 5.39059936 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2BRu _chemical_formula_sum 'V2 B1 Ru1' _cell_volume 46.69116711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 2.67197035 1 Ru Ru1 1 1.47152905 1.47152905 3.83372548 1 V V2 1 0.00000000 0.00000000 0.10647469 1 V V3 1 1.47152905 1.47152905 1.47372852 1 [/CIF]
BRuV2
P4mm
99
tetragonal
4mm
7,602.370238
false
[CIF] data_LiLaZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00189836 _cell_length_b 5.00189836 _cell_length_c 5.00189836 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaZn _chemical_formula_sum 'Li1 La1 Zn1' _cell_volume 88.48906168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.30531438 5.30531438 5.30531438 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 3.53687625 3.53687625 3.53687625 1 [/CIF]
LaLiZn
F-43m
216
cubic
-43m
3,963.764545
false
[CIF] data_Be2NiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18460807 _cell_length_b 4.18460807 _cell_length_c 4.18460807 _cell_angle_alpha 132.60463365 _cell_angle_beta 132.60463365 _cell_angle_gamma 69.27573387 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiP _chemical_formula_sum 'Be2 Ni1 P1' _cell_volume 38.95446522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68183897 0.00000000 1.72146595 1 Be Be1 1 -0.00000000 1.68183897 1.72146595 1 Ni Ni2 1 0.00000000 -0.00000000 3.44293190 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2NiP
I4/mmm
139
tetragonal
4/mmm
4,590.774665
false
[CIF] data_MnVCrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15551098 _cell_length_b 4.15551098 _cell_length_c 4.15551098 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVCrRe _chemical_formula_sum 'Mn1 V1 Cr1 Re1' _cell_volume 50.74091602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.40758499 4.40758499 4.40758499 1 Mn Mn1 1 2.93838999 2.93838999 2.93838999 1 Re Re2 1 1.46919500 1.46919500 1.46919500 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrMnReV
F-43m
216
cubic
-43m
11,260.393366
false
[CIF] data_AsIrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62562837 _cell_length_b 4.62562837 _cell_length_c 4.62562837 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsIrS3 _chemical_formula_sum 'As1 Ir1 S3' _cell_volume 98.97196978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 2.31281419 2.31281419 2.31281419 1 S S2 1 2.31281419 0.00000000 2.31281419 1 S S3 1 2.31281419 2.31281419 0.00000000 1 S S4 1 0.00000000 2.31281419 2.31281419 1 [/CIF]
AsIrS3
Pm-3m
221
cubic
m-3m
6,095.964729
false
[CIF] data_Cr2FePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58253926 _cell_length_b 2.58253926 _cell_length_c 7.29406969 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2FePd _chemical_formula_sum 'Cr2 Fe1 Pd1' _cell_volume 48.64786366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.29126963 1.29126963 5.65512513 1 Cr Cr1 1 1.29126963 1.29126963 1.63894456 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.00000000 0.00000000 3.64703484 1 [/CIF]
Cr2FePd
P4/mmm
123
tetragonal
4/mmm
9,088.384342
false
[CIF] data_Ge2AsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65364417 _cell_length_b 4.65364417 _cell_length_c 4.65364417 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2AsPd _chemical_formula_sum 'Ge2 As1 Pd1' _cell_volume 71.26306869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 4.93593502 4.93593502 4.93593502 1 Ge Ge2 1 1.64531167 1.64531167 1.64531167 1 Pd Pd3 1 3.29062335 3.29062335 3.29062335 1 [/CIF]
AsGe2Pd
Fm-3m
225
cubic
m-3m
7,610.785457
false
[CIF] data_Ca2MgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13199133 _cell_length_b 5.13199133 _cell_length_c 4.31710051 _cell_angle_alpha 90.94918653 _cell_angle_beta 90.94918653 _cell_angle_gamma 91.05813655 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MgSb _chemical_formula_sum 'Ca2 Mg1 Sb1' _cell_volume 113.64974507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.74655866 1.83110978 2.15794667 1 Ca Ca1 1 1.74655866 -1.83110979 2.15794667 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 3.59520275 -0.00000000 0.00000000 1 [/CIF]
Ca2MgSb
C2/m
12
monoclinic
2/m
3,305.320289
false
[CIF] data_AlZnCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.16550715 _cell_length_b 10.16550715 _cell_length_c 10.16550715 _cell_angle_alpha 16.95375815 _cell_angle_beta 16.95375815 _cell_angle_gamma 16.95375815 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnCd2 _chemical_formula_sum 'Al1 Zn1 Cd2' _cell_volume 77.92001815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 -0.00000000 -0.00000000 22.58948916 1 Cd Cd2 1 0.00000000 -0.00000000 7.46199630 1 Zn Zn3 1 -0.00000000 -0.00000000 15.02574273 1 [/CIF]
AlCd2Zn
R-3m
166
trigonal
-3m
6,759.439609
false
[CIF] data_KTe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43543373 _cell_length_b 6.43543373 _cell_length_c 6.43543373 _cell_angle_alpha 140.51600308 _cell_angle_beta 117.52857385 _cell_angle_gamma 76.46772138 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTe2Br _chemical_formula_sum 'K1 Te2 Br1' _cell_volume 146.68125441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.17379476 0.00000000 4.72754392 1 K K1 1 0.00000000 0.00000000 7.28973793 1 Te Te2 1 2.17379476 0.00000000 0.61802251 1 Te Te3 1 0.00000000 0.00000000 2.52962702 1 [/CIF]
BrKTe2
Imm2
44
orthorhombic
mm2
4,236.243687
false
[CIF] data_V2PbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22186295 _cell_length_b 3.22186295 _cell_length_c 7.87557489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2PbCl _chemical_formula_sum 'V2 Pb1 Cl1' _cell_volume 81.75162443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 3.09043024 1 Pb Pb1 1 1.61093147 1.61093147 6.45117463 1 V V2 1 0.00000000 0.00000000 0.61419766 1 V V3 1 1.61093147 1.61093147 1.65755980 1 [/CIF]
ClPbV2
P4mm
99
tetragonal
4mm
6,998.215532
false
[CIF] data_RhN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04841925 _cell_length_b 3.04841925 _cell_length_c 5.15494812 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhN _chemical_formula_sum 'Rh2 N2' _cell_volume 41.48626358 _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 Rh Rh0 1 0.00000000 0.00000000 2.57747406 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 -0.00000000 1.76000568 1.28873703 1 N N3 1 1.52420963 0.88000284 3.86621109 1 [/CIF]
N2Rh2
P6_3/mmc
194
hexagonal
6/mmm
9,359.242593
false
[CIF] data_EuCd2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12588777 _cell_length_b 5.12588777 _cell_length_c 5.12588777 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuCd2In _chemical_formula_sum 'Eu1 Cd2 In1' _cell_volume 95.23405597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 5.43682500 5.43682500 5.43682500 1 Cd Cd1 1 1.81227500 1.81227500 1.81227500 1 Eu Eu2 1 3.62455000 3.62455000 3.62455000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2EuIn
Fm-3m
225
cubic
m-3m
8,571.803847
false
[CIF] data_BaMn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03811391 _cell_length_b 6.03811391 _cell_length_c 3.18452338 _cell_angle_alpha 103.96767565 _cell_angle_beta 103.96767565 _cell_angle_gamma 120.62681414 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2Pd _chemical_formula_sum 'Ba1 Mn2 Pd1' _cell_volume 87.23892046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.99040850 -0.00000000 0.00000000 1 Mn Mn1 1 0.71917780 -2.62279796 1.39035256 1 Mn Mn2 1 0.71917780 2.62279796 1.39035256 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaMn2Pd
C2/m
12
monoclinic
2/m
6,730.997503
false
[CIF] data_LiMn2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96459440 _cell_length_b 2.96459440 _cell_length_c 9.38026081 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.90572758 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMn2Tl _chemical_formula_sum 'Li1 Mn2 Tl1' _cell_volume 75.94062865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 1.63830252 0.00000000 2.21588044 1 Mn Mn2 1 1.63830252 0.00000000 7.16438037 1 Tl Tl3 1 0.00000000 0.00000000 4.69013040 1 [/CIF]
LiMn2Tl
Cmmm
65
orthorhombic
mmm
7,023.457736
false
[CIF] data_PdRh2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29811216 _cell_length_b 9.29811216 _cell_length_c 9.29811216 _cell_angle_alpha 17.26480169 _cell_angle_beta 17.26480169 _cell_angle_gamma 17.26480169 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRh2Au _chemical_formula_sum 'Pd1 Rh2 Au1' _cell_volume 61.78480932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 -0.00000000 -0.00000000 13.75892147 1 Pd Pd1 1 -0.00000000 -0.00000000 20.51072974 1 Rh Rh2 1 0.00000000 -0.00000000 27.42084520 1 Rh Rh3 1 -0.00000000 -0.00000000 6.99000379 1 [/CIF]
AuPdRh2
R3m
160
trigonal
3m
13,685.280643
false
[CIF] data_AcIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70684303 _cell_length_b 3.70684303 _cell_length_c 3.70684303 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcIr _chemical_formula_sum 'Ac1 Ir1' _cell_volume 50.93456334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 1.85342152 1.85342152 1.85342152 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AcIr
Pm-3m
221
cubic
m-3m
13,667.069279
false
[CIF] data_LiCa2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00264562 _cell_length_b 5.00264562 _cell_length_c 5.00264562 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Ir _chemical_formula_sum 'Li1 Ca2 Ir1' _cell_volume 88.52872695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.76870232 1.76870232 1.76870232 1 Ca Ca1 1 5.30610696 5.30610696 5.30610696 1 Ir Ir2 1 3.53740464 3.53740464 3.53740464 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca2IrLi
Fm-3m
225
cubic
m-3m
5,239.228919
false
[CIF] data_CuB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22354971 _cell_length_b 4.22354971 _cell_length_c 4.22354971 _cell_angle_alpha 135.31658381 _cell_angle_beta 124.19093720 _cell_angle_gamma 74.15978277 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuB _chemical_formula_sum 'Cu2 B2' _cell_volume 42.77220825 _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 B B0 1 1.60549609 0.98831001 1.85902707 1 B B1 1 -0.00000000 0.98831001 1.51050223 1 Cu Cu2 1 0.00000000 2.96493004 0.71835346 1 Cu Cu3 1 1.60549609 -0.98831002 2.65117584 1 [/CIF]
B2Cu2
Imma
74
orthorhombic
mmm
5,773.501459
false
[CIF] data_Re2WAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82868374 _cell_length_b 3.97795548 _cell_length_c 5.67843433 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2WAu _chemical_formula_sum 'Re2 W1 Au1' _cell_volume 63.89588944 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.41434187 1.98897774 4.25758825 1 Re Re1 1 0.00000000 0.00000000 0.16849050 1 Re Re2 1 1.41434187 1.98897774 1.37070040 1 W W3 1 0.00000000 0.00000000 2.72087235 1 [/CIF]
AuRe2W
Pmm2
25
orthorhombic
mm2
19,574.845761
false
[CIF] data_Zr2TlPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89929515 _cell_length_b 5.89929515 _cell_length_c 5.89929515 _cell_angle_alpha 136.83847764 _cell_angle_beta 136.83847764 _cell_angle_gamma 62.68666509 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TlPb _chemical_formula_sum 'Zr2 Tl1 Pb1' _cell_volume 94.88645133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 2.16983350 -0.00000000 2.51919275 1 Tl Tl1 1 0.00000000 0.00000000 5.03838550 1 Zr Zr2 1 -0.00000000 2.16983350 2.51919275 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbTlZr2
I-4m2
119
tetragonal
-42m
10,395.711575
false