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_SbSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33056798 _cell_length_b 3.33056798 _cell_length_c 11.47027544 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 116.98141598 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbSeCl2 _chemical_formula_sum 'Sb1 Se1 Cl2' _cell_volume 113.38695197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 1.74067751 0.00000000 3.67012545 1 Cl Cl1 1 1.74067751 0.00000000 7.80014999 1 Sb Sb2 1 0.00000000 0.00000000 5.73513772 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2SbSe
Cmmm
65
orthorhombic
mmm
3,977.931999
false
[CIF] data_SrFePbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14744055 _cell_length_b 5.14744055 _cell_length_c 5.14744055 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFePbAu _chemical_formula_sum 'Sr1 Fe1 Pb1 Au1' _cell_volume 96.44040401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.63979012 3.63979012 3.63979012 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 5.45968518 5.45968518 5.45968518 1 Sr Sr3 1 1.81989506 1.81989506 1.81989506 1 [/CIF]
AuFePbSr
F-43m
216
cubic
-43m
9,429.280433
false
[CIF] data_ReBi2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94812318 _cell_length_b 4.94812318 _cell_length_c 3.38552093 _cell_angle_alpha 99.13269114 _cell_angle_beta 99.13269114 _cell_angle_gamma 89.29650588 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReBi2B _chemical_formula_sum 'Re1 Bi2 B1' _cell_volume 80.79551575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 1.38247686 -1.73865285 1.65009517 1 Bi Bi2 1 1.38247686 1.73865285 1.65009517 1 Re Re3 1 3.52026534 0.00000000 0.00000000 1 [/CIF]
BBi2Re
C2/m
12
monoclinic
2/m
12,639.269804
false
[CIF] data_RhAu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85171704 _cell_length_b 4.81204729 _cell_length_c 4.97909878 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhAu3 _chemical_formula_sum 'Rh1 Au3' _cell_volume 68.32616725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.40602364 0.02572860 1 Au Au1 1 1.42585852 2.40602364 2.46006541 1 Au Au2 1 1.42585852 0.00000000 4.14462637 1 Rh Rh3 1 0.00000000 0.00000000 1.66807761 1 [/CIF]
Au3Rh
Pmm2
25
orthorhombic
mm2
16,861.631455
false
[CIF] data_KMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92029133 _cell_length_b 4.92029133 _cell_length_c 6.62908685 _cell_angle_alpha 96.20529702 _cell_angle_beta 96.20529702 _cell_angle_gamma 32.60320410 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMoOs2 _chemical_formula_sum 'K1 Mo1 Os2' _cell_volume 85.92225440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.38524064 -0.00000000 3.34783907 1 Mo Mo1 1 6.68866710 -0.00000000 0.97576119 1 Os Os2 1 8.65880062 0.00000000 6.55425083 1 Os Os3 1 2.01330682 -0.00000000 5.58943479 1 [/CIF]
KMoOs2
Cm
8
monoclinic
m
9,962.940134
false
[CIF] data_ScB2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82448500 _cell_length_b 3.82448500 _cell_length_c 3.13122362 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScB2Rh _chemical_formula_sum 'Sc1 B2 Rh1' _cell_volume 45.79942305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 1.91224250 1.56561181 1 B B1 1 1.91224250 0.00000000 1.56561181 1 Rh Rh2 1 1.91224250 1.91224250 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2RhSc
P4/mmm
123
tetragonal
4/mmm
6,145.722476
false
[CIF] data_K2GaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88281525 _cell_length_b 5.40350503 _cell_length_c 5.76952263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2GaRe _chemical_formula_sum 'K2 Ga1 Re1' _cell_volume 89.87362354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 1.44140763 2.70175251 1.46776488 1 K K2 1 1.44140763 2.70175251 4.30175775 1 Re Re3 1 0.00000000 0.00000000 2.88476131 1 [/CIF]
GaK2Re
Pmmm
47
orthorhombic
mmm
6,173.449457
false
[CIF] data_Zn3Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81803890 _cell_length_b 5.81803890 _cell_length_c 9.54455309 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Hg _chemical_formula_sum 'Zn12 Hg4' _cell_volume 279.79469167 _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 Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 0.00000000 0.00000000 4.77227655 1 Hg Hg2 1 -0.00000000 3.35904632 2.38613827 1 Hg Hg3 1 2.90901945 1.67952316 7.15841482 1 Zn Zn4 1 -1.45450972 2.51928474 0.00000000 1 Zn Zn5 1 -1.45450972 2.51928474 4.77227655 1 Zn Zn6 1 -0.00000000 1.75589708 7.15841482 1 Zn Zn7 1 -1.38836797 4.16062095 7.15841482 1 Zn Zn8 1 1.52065147 0.87794854 2.38613827 1 Zn Zn9 1 2.90901945 0.00000000 0.00000000 1 Zn Zn10 1 2.90901945 0.00000000 4.77227655 1 Zn Zn11 1 1.45450972 2.51928474 0.00000000 1 Zn Zn12 1 1.45450972 2.51928474 4.77227655 1 Zn Zn13 1 1.38836797 4.16062095 7.15841482 1 Zn Zn14 1 4.29738742 0.87794854 2.38613827 1 Zn Zn15 1 2.90901945 3.28267241 2.38613827 1 [/CIF]
Hg4Zn12
P6_3/mmc
194
hexagonal
6/mmm
9,418.129349
false
[CIF] data_ZrMn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41254538 _cell_length_b 4.41254538 _cell_length_c 4.41254538 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn2Rh _chemical_formula_sum 'Zr1 Mn2 Rh1' _cell_volume 60.75087766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 1.56007038 1.56007038 1.56007038 1 Mn Mn1 1 4.68021114 4.68021114 4.68021114 1 Rh Rh2 1 3.12014076 3.12014076 3.12014076 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mn2RhZr
Fm-3m
225
cubic
m-3m
8,309.561576
false
[CIF] data_BaNbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27547437 _cell_length_b 3.27547437 _cell_length_c 7.93890832 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNbRh2 _chemical_formula_sum 'Ba1 Nb1 Rh2' _cell_volume 85.17442228 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.96945416 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 1.63773718 1.63773718 1.40974672 1 Rh Rh3 1 1.63773718 1.63773718 6.52916160 1 [/CIF]
BaNbRh2
P4/mmm
123
tetragonal
4/mmm
8,501.199988
false
[CIF] data_Sr2ScRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59834847 _cell_length_b 4.59834847 _cell_length_c 5.12292696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ScRu _chemical_formula_sum 'Sr2 Sc1 Ru1' _cell_volume 108.32331031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 2.29917423 2.29917423 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 0.00000000 2.29917423 2.56146348 1 Sr Sr3 1 2.29917423 0.00000000 2.56146348 1 [/CIF]
RuScSr2
P4/mmm
123
tetragonal
4/mmm
4,924.954711
false
[CIF] data_MnAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31768623 _cell_length_b 4.31768623 _cell_length_c 4.31768623 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAl2Si _chemical_formula_sum 'Mn1 Al2 Si1' _cell_volume 56.91650669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52653261 1.52653261 1.52653261 1 Al Al1 1 4.57959782 4.57959782 4.57959782 1 Mn Mn2 1 3.05306521 3.05306521 3.05306521 1 Si Si3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
Al2MnSi
Fm-3m
225
cubic
m-3m
3,996.584664
false
[CIF] data_Ti2TcGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87768222 _cell_length_b 2.87768222 _cell_length_c 8.44205054 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.30159240 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2TcGe _chemical_formula_sum 'Ti2 Tc1 Ge1' _cell_volume 64.20697728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 4.14517927 1 Tc Tc1 1 1.58197812 0.00000000 2.11311338 1 Ti Ti2 1 0.00000000 0.00000000 0.13919084 1 Ti Ti3 1 1.58197812 0.00000000 6.26559232 1 [/CIF]
GeTcTi2
Cmm2
35
orthorhombic
mm2
6,912.47638
false
[CIF] data_CrCoCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42790221 _cell_length_b 2.42790221 _cell_length_c 7.74498861 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCoCu2 _chemical_formula_sum 'Cr1 Co1 Cu2' _cell_volume 45.65445516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.87249431 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 1.21395111 1.21395111 1.99851841 1 Cu Cu3 1 1.21395111 1.21395111 5.74647020 1 [/CIF]
CoCrCu2
P4/mmm
123
tetragonal
4/mmm
8,657.28564
false
[CIF] data_TaAg2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59781992 _cell_length_b 5.59781992 _cell_length_c 2.84813245 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 123.35000028 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAg2Se _chemical_formula_sum 'Ta1 Ag2 Se1' _cell_volume 74.55126719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.32800537 -2.46379762 1.42406622 1 Ag Ag1 1 1.32800536 2.46379762 1.42406622 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 2.65601073 -0.00000000 0.00000000 1 [/CIF]
Ag2SeTa
Cmmm
65
orthorhombic
mmm
10,594.399511
false
[CIF] data_Ba2NiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74717425 _cell_length_b 3.79418532 _cell_length_c 7.57738689 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.01529132 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NiRh _chemical_formula_sum 'Ba2 Ni1 Rh1' _cell_volume 107.71438404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.76451205 1.89709266 5.68678897 1 Ba Ba1 1 1.84839659 1.89709266 1.88940829 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 -0.06713280 0.00000000 3.78809863 1 [/CIF]
Ba2NiRh
P2/m
10
monoclinic
2/m
6,725.331903
false
[CIF] data_CaFeCuHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73105419 _cell_length_b 4.73105419 _cell_length_c 4.73105419 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeCuHg _chemical_formula_sum 'Ca1 Fe1 Cu1 Hg1' _cell_volume 74.87878172 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 5.01804075 5.01804075 5.01804075 1 Fe Fe2 1 1.67268025 1.67268025 1.67268025 1 Hg Hg3 1 3.34536050 3.34536050 3.34536050 1 [/CIF]
CaCuFeHg
F-43m
216
cubic
-43m
7,984.799192
false
[CIF] data_Sb2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59984828 _cell_length_b 3.59984828 _cell_length_c 7.23091853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2AsSe _chemical_formula_sum 'Sb2 As1 Se1' _cell_volume 93.70480538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 1.79992414 1.79992414 1.71831694 1 Sb Sb2 1 1.79992414 1.79992414 5.51260159 1 Se Se3 1 0.00000000 0.00000000 3.61545927 1 [/CIF]
AsSb2Se
P4/mmm
123
tetragonal
4/mmm
7,042.337683
false
[CIF] data_MnHg2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99634830 _cell_length_b 2.99634830 _cell_length_c 9.43325911 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnHg2Se _chemical_formula_sum 'Mn1 Hg2 Se1' _cell_volume 84.69277329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.02301753 1 Hg Hg1 1 1.49817415 1.49817415 2.93698834 1 Mn Mn2 1 0.00000000 0.00000000 4.98545933 1 Se Se3 1 1.49817415 1.49817415 6.20442356 1 [/CIF]
Hg2MnSe
P4mm
99
tetragonal
4mm
10,491.103926
false
[CIF] data_Tc2WAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19437186 _cell_length_b 5.19437186 _cell_length_c 5.19437186 _cell_angle_alpha 143.16342214 _cell_angle_beta 129.41215835 _cell_angle_gamma 64.19922584 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2WAu _chemical_formula_sum 'Tc2 W1 Au1' _cell_volume 64.10944915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 -0.00000000 0.00000000 4.40028492 1 Tc Tc1 1 1.64117168 0.00000000 2.00427918 1 Tc Tc2 1 -0.00000000 2.21935738 2.39600574 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuTc2W
Immm
71
orthorhombic
mmm
14,987.172958
false
[CIF] data_ScVCrHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54145547 _cell_length_b 4.54145547 _cell_length_c 4.54145547 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScVCrHg _chemical_formula_sum 'Sc1 V1 Cr1 Hg1' _cell_volume 66.23235281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.21129396 3.21129396 3.21129396 1 Hg Hg1 1 1.60564698 1.60564698 1.60564698 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 4.81694094 4.81694094 4.81694094 1 [/CIF]
CrHgScV
F-43m
216
cubic
-43m
8,736.976133
false
[CIF] data_BaZrTaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90015188 _cell_length_b 4.90015188 _cell_length_c 4.90015188 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZrTaRh _chemical_formula_sum 'Ba1 Zr1 Ta1 Rh1' _cell_volume 83.19814140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.73246531 1.73246531 1.73246531 1 Rh Rh1 1 5.19739593 5.19739593 5.19739593 1 Ta Ta2 1 3.46493062 3.46493062 3.46493062 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaRhTaZr
F-43m
216
cubic
-43m
10,227.001188
false
[CIF] data_HoIrPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61692362 _cell_length_b 4.61692362 _cell_length_c 4.61692362 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoIrPt2 _chemical_formula_sum 'Ho1 Ir1 Pt2' _cell_volume 69.58939676 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 3.26465800 3.26465800 3.26465800 1 Pt Pt2 1 4.89698700 4.89698700 4.89698700 1 Pt Pt3 1 1.63232900 1.63232900 1.63232900 1 [/CIF]
HoIrPt2
Fm-3m
225
cubic
m-3m
17,832.404672
false
[CIF] data_MnCuMoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27231393 _cell_length_b 4.27231393 _cell_length_c 4.27231393 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCuMoPt _chemical_formula_sum 'Mn1 Cu1 Mo1 Pt1' _cell_volume 55.14097909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51049108 1.51049108 1.51049108 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 4.53147323 4.53147323 4.53147323 1 Pt Pt3 1 3.02098215 3.02098215 3.02098215 1 [/CIF]
CuMnMoPt
F-43m
216
cubic
-43m
12,332.702989
false
[CIF] data_Ni6GeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33727547 _cell_length_b 6.33727547 _cell_length_c 10.36860481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.56810110 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni6GeSb _chemical_formula_sum 'Ni24 Ge4 Sb4' _cell_volume 392.36377519 _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 Ge Ge0 1 3.65445177 -2.57472063 0.00000000 1 Ge Ge1 1 3.65445177 2.57472063 0.00000000 1 Ge Ge2 1 0.00000000 0.00000000 7.82843402 1 Ge Ge3 1 0.00000000 0.00000000 2.54017079 1 Ni Ni4 1 3.65445177 -2.62930996 7.84528289 1 Ni Ni5 1 1.79063042 -1.31153939 9.11437462 1 Ni Ni6 1 5.51827312 1.31153939 9.11437462 1 Ni Ni7 1 3.65445177 2.62930996 7.84528289 1 Ni Ni8 1 5.51827312 -1.31153939 9.11437462 1 Ni Ni9 1 1.79063042 1.31153939 9.11437462 1 Ni Ni10 1 0.00000000 0.00000000 5.18430240 1 Ni Ni11 1 5.52254956 1.27437945 6.52684895 1 Ni Ni12 1 5.52254956 -1.27437945 6.52684895 1 Ni Ni13 1 3.65445177 -2.62930996 2.52332192 1 Ni Ni14 1 1.78635398 -1.27437945 3.84175586 1 Ni Ni15 1 5.52254956 1.27437945 3.84175586 1 Ni Ni16 1 3.65445177 2.62930996 2.52332192 1 Ni Ni17 1 5.52254956 -1.27437945 3.84175586 1 Ni Ni18 1 1.78635398 1.27437945 3.84175586 1 Ni Ni19 1 0.00000000 0.00000000 0.00000000 1 Ni Ni20 1 5.51827312 1.31153939 1.25423019 1 Ni Ni21 1 5.51827312 -1.31153939 1.25423019 1 Ni Ni22 1 3.65445177 0.00000000 5.18430240 1 Ni Ni23 1 1.78635398 1.27437945 6.52684895 1 Ni Ni24 1 1.78635398 -1.27437945 6.52684895 1 Ni Ni25 1 3.65445177 0.00000000 0.00000000 1 Ni Ni26 1 1.79063042 1.31153939 1.25423019 1 Ni Ni27 1 1.79063042 -1.31153939 1.25423019 1 Sb Sb28 1 3.65445177 -2.56850644 5.18430240 1 Sb Sb29 1 3.65445177 2.56850644 5.18430240 1 Sb Sb30 1 3.65445177 0.00000000 7.81823763 1 Sb Sb31 1 3.65445177 0.00000000 2.55036718 1 [/CIF]
Ge4Ni24Sb4
Cmmm
65
orthorhombic
mmm
9,252.484086
false
[CIF] data_V2BiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39848973 _cell_length_b 3.39848973 _cell_length_c 6.05952891 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2BiW _chemical_formula_sum 'V2 Bi1 W1' _cell_volume 69.98593765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69924486 1.69924486 4.60135715 1 V V1 1 0.00000000 0.00000000 0.29262150 1 V V2 1 1.69924486 1.69924486 1.48762556 1 W W3 1 0.00000000 0.00000000 2.70768916 1 [/CIF]
BiV2W
P4mm
99
tetragonal
4mm
11,737.716263
false
[CIF] data_SnBi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.88993711 _cell_length_b 9.88993711 _cell_length_c 9.88993711 _cell_angle_alpha 21.34765980 _cell_angle_beta 21.34765980 _cell_angle_gamma 21.34765980 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnBi2Au _chemical_formula_sum 'Sn1 Bi2 Au1' _cell_volume 112.29741176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 21.86957862 1 Bi Bi1 1 0.00000000 -0.00000000 0.44746112 1 Bi Bi2 1 -0.00000000 -0.00000000 7.05087922 1 Sn Sn3 1 -0.00000000 0.00000000 14.10704325 1 [/CIF]
AuBi2Sn
R3m
160
trigonal
3m
10,848.277743
false
[CIF] data_ZrInCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03614474 _cell_length_b 5.03614474 _cell_length_c 5.03614474 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInCuPb _chemical_formula_sum 'Zr1 In1 Cu1 Pb1' _cell_volume 90.31910251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.56109210 3.56109210 3.56109210 1 Pb Pb2 1 5.34163815 5.34163815 5.34163815 1 Zr Zr3 1 1.78054605 1.78054605 1.78054605 1 [/CIF]
CuInPbZr
F-43m
216
cubic
-43m
8,765.865454
false
[CIF] data_ScAgTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02975873 _cell_length_b 4.02975873 _cell_length_c 6.53866539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAgTe2 _chemical_formula_sum 'Sc1 Ag1 Te2' _cell_volume 106.18109579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.01487937 2.01487937 3.10265996 1 Sc Sc1 1 0.00000000 0.00000000 5.05140848 1 Te Te2 1 2.01487937 2.01487937 5.91895246 1 Te Te3 1 0.00000000 0.00000000 2.27364258 1 [/CIF]
AgScTe2
P4mm
99
tetragonal
4mm
6,380.984987
false
[CIF] data_NaMgTiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61627406 _cell_length_b 4.61627406 _cell_length_c 4.61627406 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgTiPt _chemical_formula_sum 'Na1 Mg1 Ti1 Pt1' _cell_volume 69.56002896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63209935 1.63209935 1.63209935 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 3.26419869 3.26419869 3.26419869 1 Ti Ti3 1 4.89629804 4.89629804 4.89629804 1 [/CIF]
MgNaPtTi
F-43m
216
cubic
-43m
6,928.75558
false
[CIF] data_LiZrVFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35077411 _cell_length_b 4.35077411 _cell_length_c 4.35077411 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrVFe _chemical_formula_sum 'Li1 Zr1 V1 Fe1' _cell_volume 58.23507112 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53823094 1.53823094 1.53823094 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 4.61469282 4.61469282 4.61469282 1 Zr Zr3 1 3.07646188 3.07646188 3.07646188 1 [/CIF]
FeLiVZr
F-43m
216
cubic
-43m
5,844.072411
false
[CIF] data_CaEr2(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.07394602 _cell_length_b 10.07394602 _cell_length_c 5.07966300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.01295787 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaEr2(GeO3)4 _chemical_formula_sum 'Ca2 Er4 Ge8 O24' _cell_volume 515.50647994 _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 Ca Ca0 1 3.56127500 -3.56208050 0.00000000 1 Ca Ca1 1 3.56127500 3.56208050 0.00000000 1 Er Er2 1 7.12255000 0.00000000 0.00000000 1 Er Er3 1 0.00000000 0.00000000 0.00000000 1 Er Er4 1 3.56127500 0.00000000 0.00000000 1 Er Er5 1 10.68382500 0.00000000 0.00000000 1 Ge Ge6 1 8.76295161 -5.19615643 2.53207993 1 Ge Ge7 1 5.48214839 5.19615643 2.54758307 1 Ge Ge8 1 8.76295161 1.92800457 2.54758307 1 Ge Ge9 1 5.48214839 -1.92800457 2.53207993 1 Ge Ge10 1 5.48214839 1.92800457 2.54758307 1 Ge Ge11 1 8.76295161 -1.92800457 2.53207993 1 Ge Ge12 1 5.48214839 -5.19615643 2.53207993 1 Ge Ge13 1 8.76295161 5.19615643 2.54758307 1 O O14 1 2.78782305 -1.81009258 3.83009130 1 O O15 1 8.76712543 -0.80043511 3.86168172 1 O O16 1 12.60052457 0.80043511 3.86168172 1 O O17 1 4.33472695 1.81009258 3.83009130 1 O O18 1 11.45727695 1.81009258 1.24957170 1 O O19 1 5.47797457 0.80043511 1.21798128 1 O O20 1 1.64457543 -0.80043511 1.21798128 1 O O21 1 9.91037305 -1.81009258 1.24957170 1 O O22 1 4.33472695 -1.81009258 1.24957170 1 O O23 1 12.60052457 -0.80043511 1.21798128 1 O O24 1 8.76712543 0.80043511 1.21798128 1 O O25 1 2.78782305 1.81009258 1.24957170 1 O O26 1 9.91037305 1.81009258 3.83009130 1 O O27 1 1.64457543 0.80043511 3.86168172 1 O O28 1 5.47797457 -0.80043511 3.86168172 1 O O29 1 11.45727695 -1.81009258 3.83009130 1 O O30 1 8.83814437 -3.56208050 3.33169001 1 O O31 1 7.12255000 5.35459065 3.37963187 1 O O32 1 7.12255000 1.76957035 3.37963187 1 O O33 1 5.40695563 -3.56208050 3.33169001 1 O O34 1 5.40695563 3.56208050 1.74797299 1 O O35 1 7.12255000 -5.35459065 1.70003113 1 O O36 1 7.12255000 -1.76957035 1.70003113 1 O O37 1 8.83814437 3.56208050 1.74797299 1 [/CIF]
Ca2Er4Ge8O24
Cmme
67
orthorhombic
mmm
5,522.060822
false
[CIF] data_La2ZnAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83741626 _cell_length_b 3.83741626 _cell_length_c 7.38417414 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ZnAg _chemical_formula_sum 'La2 Zn1 Ag1' _cell_volume 108.73760233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.69208707 1 La La1 1 1.91870813 1.91870813 5.62178518 1 La La2 1 1.91870813 1.91870813 1.76238897 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgLa2Zn
P4/mmm
123
tetragonal
4/mmm
6,888.309546
false
[CIF] data_LaAlGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76747597 _cell_length_b 4.76747597 _cell_length_c 4.76747597 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlGe _chemical_formula_sum 'La1 Al1 Ge1' _cell_volume 76.62148085 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.68555729 1.68555729 1.68555729 1 La La2 1 5.05667189 5.05667189 5.05667189 1 [/CIF]
AlGeLa
F-43m
216
cubic
-43m
5,169.352143
false
[CIF] data_NaSn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58403865 _cell_length_b 6.58403865 _cell_length_c 8.02792368 _cell_angle_alpha 105.95472439 _cell_angle_beta 105.95472439 _cell_angle_gamma 29.85634986 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSn5 _chemical_formula_sum 'Na1 Sn5' _cell_volume 166.08915066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00451594 0.00000000 0.00526953 1 Sn Sn1 1 7.76447984 0.00000000 2.61407531 1 Sn Sn2 1 2.65585633 0.00000000 5.06452273 1 Sn Sn3 1 4.27690608 -0.00000000 2.15360451 1 Sn Sn4 1 -0.66373842 0.00000000 4.69629146 1 Sn Sn5 1 7.05918779 0.00000000 7.27221625 1 [/CIF]
NaSn5
Cm
8
monoclinic
m
6,164.0894
false
[CIF] data_LaReB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03538405 _cell_length_b 3.03538405 _cell_length_c 6.02663271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaReB2 _chemical_formula_sum 'La1 Re1 B2' _cell_volume 55.52672012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51769203 1.51769203 3.94240441 1 B B1 1 1.51769203 1.51769203 2.08422830 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.00000000 0.00000000 3.01331636 1 [/CIF]
B2LaRe
P4/mmm
123
tetragonal
4/mmm
10,369.21546
false
[CIF] data_AlCuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63255286 _cell_length_b 4.63255286 _cell_length_c 4.63255286 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuBr _chemical_formula_sum 'Al1 Cu1 Br1' _cell_volume 70.29851520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Br Br1 1 1.63785477 1.63785477 1.63785477 1 Cu Cu2 1 4.91356431 4.91356431 4.91356431 1 [/CIF]
AlBrCu
F-43m
216
cubic
-43m
4,025.806622
false
[CIF] data_NbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63260503 _cell_length_b 9.63260503 _cell_length_c 3.61687700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbI3 _chemical_formula_sum 'Nb2 I6' _cell_volume 290.63765314 _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 I I0 1 6.68678711 1.70076877 0.90421925 1 I I1 1 2.94581792 1.70076877 0.90421925 1 I I2 1 4.81630252 4.94054312 0.90421925 1 I I3 1 -1.87048460 6.64131189 2.71265775 1 I I4 1 1.87048460 6.64131189 2.71265775 1 I I5 1 0.00000000 3.40153754 2.71265775 1 Nb Nb6 1 4.81630252 2.78069355 2.71265775 1 Nb Nb7 1 -0.00000000 5.56138711 0.90421925 1 [/CIF]
I6Nb2
P6_3/mmc
194
hexagonal
6/mmm
5,411.99068
false
[CIF] data_LaAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.97147069 _cell_length_b 9.19584370 _cell_length_c 6.79535105 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAg _chemical_formula_sum 'La12 Ag12' _cell_volume 685.59607991 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.53405297 7.98450795 1.69883776 1 Ag Ag1 1 9.43741772 1.21133575 5.09651329 1 Ag Ag2 1 9.43741772 3.38658610 1.69883776 1 Ag Ag3 1 1.53405297 5.80925760 5.09651329 1 Ag Ag4 1 4.65881703 4.20102740 1.69883776 1 Ag Ag5 1 6.31265366 4.99481630 5.09651329 1 Ag Ag6 1 6.31265366 8.79894925 1.69883776 1 Ag Ag7 1 4.65881703 0.39689445 5.09651329 1 Ag Ag8 1 0.62987751 2.29896092 0.00000000 1 Ag Ag9 1 10.34159318 6.89688278 3.39767552 1 Ag Ag10 1 10.34159318 6.89688278 0.00000000 1 Ag Ag11 1 0.62987751 2.29896092 3.39767552 1 La La12 1 1.37343821 4.86659516 1.69883776 1 La La13 1 9.59803248 4.32924854 5.09651329 1 La La14 1 9.59803248 0.26867331 1.69883776 1 La La15 1 1.37343821 8.92717039 5.09651329 1 La La16 1 3.35269339 1.30554340 1.69883776 1 La La17 1 7.61877730 7.89030030 5.09651329 1 La La18 1 7.61877730 5.90346525 1.69883776 1 La La19 1 3.35269339 3.29237845 5.09651329 1 La La20 1 6.71277102 2.29896092 0.00000000 1 La La21 1 4.25869967 6.89688278 3.39767552 1 La La22 1 4.25869967 6.89688278 0.00000000 1 La La23 1 6.71277102 2.29896092 3.39767552 1 [/CIF]
Ag12La12
Pbcm
57
orthorhombic
mmm
7,172.339486
false
[CIF] data_KNaMnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76196300 _cell_length_b 4.76196300 _cell_length_c 4.76196300 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaMnMo _chemical_formula_sum 'K1 Na1 Mn1 Mo1' _cell_volume 76.35597947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.05082450 5.05082450 5.05082450 1 Mn Mn1 1 3.36721633 3.36721633 3.36721633 1 Mo Mo2 1 1.68360817 1.68360817 1.68360817 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
KMnMoNa
F-43m
216
cubic
-43m
4,631.880383
false
[CIF] data_SrRu2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14169279 _cell_length_b 5.14169279 _cell_length_c 5.14169279 _cell_angle_alpha 132.77291984 _cell_angle_beta 132.77291984 _cell_angle_gamma 69.01098949 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrRu2Pt _chemical_formula_sum 'Sr1 Ru2 Pt1' _cell_volume 71.89367736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.23712437 1 Ru Ru1 1 0.00000000 2.05958513 2.11856219 1 Ru Ru2 1 2.05958513 0.00000000 2.11856218 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtRu2Sr
I4/mmm
139
tetragonal
4/mmm
11,198.514706
false
[CIF] data_ReSiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10411954 _cell_length_b 3.95480916 _cell_length_c 4.54094430 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.41117200 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSiCl2 _chemical_formula_sum 'Re1 Si1 Cl2' _cell_volume 71.05397619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.51476405 1.97740458 3.10822925 1 Cl Cl1 1 2.38262634 1.97740458 1.26943906 1 Re Re2 1 1.44869519 0.00000000 2.18883416 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2ReSi
P2/m
10
monoclinic
2/m
6,665.119623
false
[CIF] data_AgBP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03968212 _cell_length_b 4.03968212 _cell_length_c 4.03968212 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBP _chemical_formula_sum 'Ag1 B1 P1' _cell_volume 46.61509548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.85648662 2.85648662 2.85648662 1 B B1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 4.28472993 4.28472993 4.28472993 1 [/CIF]
AgBP
F-43m
216
cubic
-43m
5,330.989614
false
[CIF] data_HfNiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80966038 _cell_length_b 2.80966038 _cell_length_c 6.78544104 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNiOs _chemical_formula_sum 'Hf1 Ni1 Os1' _cell_volume 46.38914480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.62215818 0.05906102 1 Ni Ni1 1 0.00000000 0.00000000 2.34899043 1 Os Os2 1 1.40483017 0.81107910 4.37738959 1 [/CIF]
HfNiOs
P3m1
156
trigonal
3m
15,299.627759
false
[CIF] data_MgAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89252485 _cell_length_b 4.72347330 _cell_length_c 10.95092234 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.05115253 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl _chemical_formula_sum 'Mg4 Al4' _cell_volume 149.03881600 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 2.36173665 0.00000000 1 Al Al1 1 0.96417495 0.00000000 1.36354929 1 Al Al2 1 1.92834990 2.36173665 2.72709858 1 Al Al3 1 0.96417495 2.36173665 5.45419716 1 Mg Mg4 1 -0.00000000 0.00000000 4.09064787 1 Mg Mg5 1 1.92834990 0.00000000 6.81774645 1 Mg Mg6 1 0.00000000 2.36173665 8.18129574 1 Mg Mg7 1 0.96417495 0.00000000 9.54484503 1 [/CIF]
Al4Mg4
Pm
6
monoclinic
m
2,285.667673
false
[CIF] data_TaTiReSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61687313 _cell_length_b 4.61687313 _cell_length_c 4.61687313 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiReSb _chemical_formula_sum 'Ta1 Ti1 Re1 Sb1' _cell_volume 69.58711352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 3.26462229 3.26462230 3.26462230 1 Re Re2 1 1.63231115 1.63231115 1.63231115 1 Sb Sb3 1 4.89693344 4.89693344 4.89693344 1 [/CIF]
ReSbTaTi
F-43m
216
cubic
-43m
12,809.085431
false
[CIF] data_LiCdSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19559591 _cell_length_b 5.19559591 _cell_length_c 5.19559591 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdSn2 _chemical_formula_sum 'Li1 Cd1 Sn2' _cell_volume 99.17246335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.83692055 1.83692055 1.83692055 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.51076165 5.51076165 5.51076165 1 Sn Sn3 1 3.67384110 3.67384110 3.67384110 1 [/CIF]
CdLiSn2
F-43m
216
cubic
-43m
5,973.773605
false
[CIF] data_Mg2PAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76091609 _cell_length_b 3.76091609 _cell_length_c 5.39988789 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2PAu _chemical_formula_sum 'Mg2 P1 Au1' _cell_volume 76.37865938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.88045804 1.88045804 4.36455756 1 Mg Mg1 1 0.00000000 0.00000000 5.10713756 1 Mg Mg2 1 1.88045804 1.88045804 1.66737922 1 P P3 1 0.00000000 0.00000000 2.36064545 1 [/CIF]
AuMg2P
P4mm
99
tetragonal
4mm
6,012.446831
false
[CIF] data_ScSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91998319 _cell_length_b 6.91998319 _cell_length_c 3.38883200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiRu _chemical_formula_sum 'Sc3 Si3 Ru3' _cell_volume 140.53702304 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 1.39469493 2.41568248 0.00000000 1 Sc Sc1 1 4.13059332 0.00000000 0.00000000 1 Sc Sc2 1 -2.06529666 3.57719875 0.00000000 1 Si Si3 1 3.45999159 1.99762708 1.69441600 1 Si Si4 1 -0.00000000 3.99525416 1.69441600 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 Ru Ru6 1 2.58798029 4.48251336 1.69441600 1 Ru Ru7 1 1.74402260 0.00000000 1.69441600 1 Ru Ru8 1 -0.87201130 1.51036788 1.69441600 1 [/CIF]
Ru3Sc3Si3
P-62m
189
hexagonal
-6m2
6,171.728403
false
[CIF] data_LaTa2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76931513 _cell_length_b 4.76931513 _cell_length_c 4.76931513 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTa2Tc _chemical_formula_sum 'La1 Ta2 Tc1' _cell_volume 76.71019021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 3.37241507 3.37241507 3.37241507 1 Ta Ta1 1 5.05862260 5.05862261 5.05862261 1 Ta Ta2 1 1.68620753 1.68620753 1.68620753 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaTa2Tc
Fm-3m
225
cubic
m-3m
12,981.816539
false
[CIF] data_MnGe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42563371 _cell_length_b 4.42563371 _cell_length_c 4.42563371 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnGe2Pd _chemical_formula_sum 'Mn1 Ge2 Pd1' _cell_volume 61.29307397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 4.69409342 4.69409342 4.69409342 1 Ge Ge1 1 1.56469781 1.56469781 1.56469780 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 3.12939561 3.12939561 3.12939561 1 [/CIF]
Ge2MnPd
Fm-3m
225
cubic
m-3m
8,307.373412
false
[CIF] data_TlAs2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.02769328 _cell_length_b 10.02769328 _cell_length_c 10.02769328 _cell_angle_alpha 18.52944424 _cell_angle_beta 18.52944424 _cell_angle_gamma 18.52944424 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAs2W _chemical_formula_sum 'Tl1 As2 W1' _cell_volume 88.95851871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.04962499 1 As As1 1 0.00000000 -0.00000000 21.50905327 1 Tl Tl2 1 0.00000000 -0.00000000 14.77933913 1 W W3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
As2TlW
R-3m
166
trigonal
-3m
10,043.787352
false
[CIF] data_AgSnAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53245955 _cell_length_b 3.53245955 _cell_length_c 6.07304087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSnAu2 _chemical_formula_sum 'Ag1 Sn1 Au2' _cell_volume 75.78104657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 1.76622978 1.76622978 1.45067043 1 Au Au2 1 1.76622978 1.76622978 4.62237044 1 Sn Sn3 1 0.00000000 0.00000000 3.03652044 1 [/CIF]
AgAu2Sn
P4/mmm
123
tetragonal
4/mmm
13,596.847295
false
[CIF] data_OsCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83888932 _cell_length_b 5.83888932 _cell_length_c 9.76090772 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsCl2 _chemical_formula_sum 'Os4 Cl8' _cell_volume 288.19160425 _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 Cl Cl0 1 0.00000000 0.00000000 4.88045386 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Cl Cl2 1 1.40969373 4.18497138 7.32068079 1 Cl Cl3 1 1.50975093 0.87165510 2.44022693 1 Cl Cl4 1 -1.40969373 4.18497138 7.32068079 1 Cl Cl5 1 0.00000000 1.74331021 7.32068079 1 Cl Cl6 1 2.91944466 3.31331627 2.44022693 1 Cl Cl7 1 4.32913839 0.87165510 2.44022693 1 Os Os8 1 2.91944466 1.68554216 4.07972268 1 Os Os9 1 -0.00000000 3.37108432 8.96017654 1 Os Os10 1 -0.00000000 3.37108432 5.68118504 1 Os Os11 1 2.91944466 1.68554216 0.80073118 1 [/CIF]
Cl8Os4
P6_3/mmc
194
hexagonal
6/mmm
6,018.58657
false
[CIF] data_MgRe3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38341406 _cell_length_b 4.38341406 _cell_length_c 4.38341406 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRe3Cl _chemical_formula_sum 'Mg1 Re3 Cl1' _cell_volume 84.22431528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19170703 0.00000000 2.19170703 1 Re Re1 1 2.19170703 2.19170703 0.00000000 1 Re Re2 1 0.00000000 2.19170703 2.19170703 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 Cl Cl4 1 2.19170703 2.19170703 2.19170703 1 [/CIF]
ClMgRe3
Pm-3m
221
cubic
m-3m
12,191.758213
false
[CIF] data_HfGaSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83037069 _cell_length_b 5.83037069 _cell_length_c 5.83037069 _cell_angle_alpha 140.63947794 _cell_angle_beta 140.63947794 _cell_angle_gamma 56.88361766 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaSe2 _chemical_formula_sum 'Hf1 Ga1 Se2' _cell_volume 79.05972377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 -0.00000000 -0.00000000 1 Hf Hf1 1 1.96349914 0.00000000 2.56332619 1 Se Se2 1 0.00000000 -0.00000000 5.12665238 1 Se Se3 1 -0.00000000 1.96349914 2.56332619 1 [/CIF]
GaHfSe2
I-4m2
119
tetragonal
-42m
8,530.256376
false
[CIF] data_Be2CoSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00176001 _cell_length_b 4.00176001 _cell_length_c 4.00176001 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CoSe _chemical_formula_sum 'Be2 Co1 Se1' _cell_volume 45.31459702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.24450746 4.24450746 4.24450746 1 Be Be1 1 1.41483582 1.41483582 1.41483582 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 2.82967164 2.82967164 2.82967164 1 [/CIF]
Be2CoSe
Fm-3m
225
cubic
m-3m
5,713.549605
false
[CIF] data_VPdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37962379 _cell_length_b 4.37962379 _cell_length_c 4.37962379 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPdPt2 _chemical_formula_sum 'V1 Pd1 Pt2' _cell_volume 59.40122748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.09686168 3.09686168 3.09686168 1 Pt Pt1 1 1.54843084 1.54843084 1.54843084 1 Pt Pt2 1 4.64529252 4.64529252 4.64529252 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PdPt2V
Fm-3m
225
cubic
m-3m
15,305.982105
false
[CIF] data_FeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76314518 _cell_length_b 4.76314518 _cell_length_c 4.76314518 _cell_angle_alpha 144.92672129 _cell_angle_beta 128.21971517 _cell_angle_gamma 64.08122328 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCu _chemical_formula_sum 'Fe2 Cu2' _cell_volume 48.20827202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 -0.00000000 1.03990656 5.03673999 1 Cu Cu1 1 1.43521004 1.03990656 -0.99915390 1 Fe Fe2 1 0.00000000 1.03990656 1.06679045 1 Fe Fe3 1 1.43521004 1.03990656 2.97079565 1 [/CIF]
Cu2Fe2
Imma
74
orthorhombic
mmm
8,224.871434
false
[CIF] data_La2SiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53451814 _cell_length_b 3.53451814 _cell_length_c 7.76355499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2SiRh _chemical_formula_sum 'La2 Si1 Rh1' _cell_volume 96.98868327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76725907 1.76725907 2.04071370 1 La La1 1 1.76725907 1.76725907 5.72284129 1 Rh Rh2 1 0.00000000 0.00000000 3.88177750 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La2RhSi
P4/mmm
123
tetragonal
4/mmm
6,999.080398
false
[CIF] data_InReSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60429679 _cell_length_b 4.60429679 _cell_length_c 4.60429679 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InReSb _chemical_formula_sum 'In1 Re1 Sb1' _cell_volume 69.01999630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 3.25572948 3.25572948 3.25572948 1 Sb Sb2 1 1.62786474 1.62786474 1.62786474 1 [/CIF]
InReSb
F-43m
216
cubic
-43m
10,171.704534
false
[CIF] data_KCa5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56759022 _cell_length_b 10.69218412 _cell_length_c 10.69218412 _cell_angle_alpha 21.38833155 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCa5 _chemical_formula_sum 'K1 Ca5' _cell_volume 273.81635401 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.28379511 0.00000000 0.09011617 1 Ca Ca1 1 3.28379511 -0.00000000 14.00066604 1 Ca Ca2 1 3.28379511 0.00000000 6.89601408 1 Ca Ca3 1 0.00000000 -0.00000000 11.79943071 1 Ca Ca4 1 0.00000000 0.00000000 4.55399761 1 K K5 1 0.00000000 0.00000000 18.69433048 1 [/CIF]
Ca5K
Amm2
38
orthorhombic
mm2
1,452.359117
false
[CIF] data_YTaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27692899 _cell_length_b 4.27692899 _cell_length_c 4.27692899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaO3 _chemical_formula_sum 'Y1 Ta1 O3' _cell_volume 78.23410510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 0.00000000 0.00000000 2.13846450 1 O O1 1 0.00000000 2.13846450 0.00000000 1 O O2 1 2.13846450 0.00000000 0.00000000 1 Ta Ta3 1 2.13846450 2.13846450 2.13846450 1 Y Y4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
O3TaY
Pm-3m
221
cubic
m-3m
6,746.489226
false
[CIF] data_Te5Au4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18009172 _cell_length_b 8.18009172 _cell_length_c 7.86222185 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te5Au4 _chemical_formula_sum 'Te10 Au8' _cell_volume 455.60897718 _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 3.93111093 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 Au Au2 1 1.67450707 2.90033132 5.89666639 1 Au Au3 1 4.83107759 0.00000000 5.89666639 1 Au Au4 1 -2.41553879 4.18383592 5.89666639 1 Au Au5 1 2.41553879 4.18383592 1.96555546 1 Au Au6 1 3.34901413 0.00000000 1.96555546 1 Au Au7 1 -1.67450707 2.90033132 1.96555546 1 Te Te8 1 3.06873994 5.31521349 5.89666639 1 Te Te9 1 2.04261185 0.00000000 5.89666639 1 Te Te10 1 -1.02130592 1.76895375 5.89666639 1 Te Te11 1 1.02130592 1.76895375 1.96555546 1 Te Te12 1 6.13747987 0.00000000 1.96555546 1 Te Te13 1 -3.06873994 5.31521349 1.96555546 1 Te Te14 1 0.00000000 4.72277816 3.93111093 1 Te Te15 1 4.09004586 2.36138908 0.00000000 1 Te Te16 1 4.09004586 2.36138908 3.93111093 1 Te Te17 1 -0.00000000 4.72277816 0.00000000 1 [/CIF]
Au8Te10
P6_3/mcm
193
hexagonal
6/mmm
10,393.590878
false
[CIF] data_CaTaBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40976267 _cell_length_b 3.40976267 _cell_length_c 8.90224693 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTaBr2 _chemical_formula_sum 'Ca1 Ta1 Br2' _cell_volume 103.50180924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.24940101 1 Br Br1 1 1.70488134 1.70488134 2.69767085 1 Ca Ca2 1 0.00000000 0.00000000 4.38562741 1 Ta Ta3 1 1.70488134 1.70488134 6.92291805 1 [/CIF]
Br2CaTa
P4mm
99
tetragonal
4mm
6,109.996617
false
[CIF] data_CrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11130791 _cell_length_b 3.11130791 _cell_length_c 3.11130791 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrN _chemical_formula_sum 'Cr1 N1' _cell_volume 21.29678177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.30004038 3.30004038 3.30004038 1 N N1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrN
F-43m
216
cubic
-43m
5,146.328169
false
[CIF] data_InCuMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46389006 _cell_length_b 4.46389006 _cell_length_c 4.46389006 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuMoOs _chemical_formula_sum 'In1 Cu1 Mo1 Os1' _cell_volume 62.89635405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 4.73467040 4.73467040 4.73467040 1 Mo Mo2 1 1.57822347 1.57822347 1.57822347 1 Os Os3 1 3.15644693 3.15644693 3.15644693 1 [/CIF]
CuInMoOs
F-43m
216
cubic
-43m
12,264.781913
false
[CIF] data_MnIr2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68150000 _cell_length_b 4.68150000 _cell_length_c 4.67466493 _cell_angle_alpha 100.44571137 _cell_angle_beta 100.44571137 _cell_angle_gamma 33.52073656 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnIr2Pd _chemical_formula_sum 'Mn1 Ir2 Pd1' _cell_volume 55.55449079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.66759823 0.00000000 3.50579780 1 Ir Ir1 1 6.41251820 0.00000000 1.08430316 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 4.04005822 0.00000000 2.29505048 1 [/CIF]
Ir2MnPd
C2/m
12
monoclinic
2/m
16,313.874901
false
[CIF] data_BaCa2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12908301 _cell_length_b 7.12908301 _cell_length_c 3.82900469 _cell_angle_alpha 104.34323207 _cell_angle_beta 104.34323207 _cell_angle_gamma 120.02687172 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCa2Be _chemical_formula_sum 'Ba1 Ca2 Be1' _cell_volume 146.33355318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.56309361 -0.00000000 0.00000000 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 0.83260162 3.08740136 1.66277547 1 Ca Ca3 1 0.83260162 -3.08740136 1.66277547 1 [/CIF]
BaBeCa2
C2/m
12
monoclinic
2/m
2,570.183597
false
[CIF] data_TaNi6Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28136596 _cell_length_b 6.28136596 _cell_length_c 10.25033452 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.60223854 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi6Ge _chemical_formula_sum 'Ta4 Ni24 Ge4' _cell_volume 380.99351159 _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 Ge Ge0 1 3.62068206 -2.51660524 0.00000000 1 Ge Ge1 1 3.62068206 2.51660524 0.00000000 1 Ge Ge2 1 0.00000000 0.00000000 7.73507135 1 Ge Ge3 1 0.00000000 0.00000000 2.51526317 1 Ni Ni4 1 3.62068206 -2.57655464 7.69765610 1 Ni Ni5 1 1.80290534 -1.28067494 8.97742881 1 Ni Ni6 1 5.43845878 1.28067494 8.97742881 1 Ni Ni7 1 3.62068206 2.57655464 7.69765610 1 Ni Ni8 1 5.43845878 -1.28067494 8.97742881 1 Ni Ni9 1 1.80290534 1.28067494 8.97742881 1 Ni Ni10 1 0.00000000 0.00000000 5.12516726 1 Ni Ni11 1 5.45118319 1.27512751 6.41705136 1 Ni Ni12 1 5.45118319 -1.27512751 6.41705136 1 Ni Ni13 1 3.62068206 -2.57655464 2.55267842 1 Ni Ni14 1 1.79018093 -1.27512751 3.83328316 1 Ni Ni15 1 5.45118319 1.27512751 3.83328316 1 Ni Ni16 1 3.62068206 2.57655464 2.55267842 1 Ni Ni17 1 5.45118319 -1.27512751 3.83328316 1 Ni Ni18 1 1.79018093 1.27512751 3.83328316 1 Ni Ni19 1 0.00000000 0.00000000 0.00000000 1 Ni Ni20 1 5.43845878 1.28067494 1.27290571 1 Ni Ni21 1 5.43845878 -1.28067494 1.27290571 1 Ni Ni22 1 3.62068206 0.00000000 5.12516726 1 Ni Ni23 1 1.79018093 1.27512751 6.41705136 1 Ni Ni24 1 1.79018093 -1.27512751 6.41705136 1 Ni Ni25 1 3.62068206 0.00000000 0.00000000 1 Ni Ni26 1 1.80290534 1.28067494 1.27290571 1 Ni Ni27 1 1.80290534 -1.28067494 1.27290571 1 Ta Ta28 1 3.62068206 -2.50445340 5.12516726 1 Ta Ta29 1 3.62068206 2.50445340 5.12516726 1 Ta Ta30 1 3.62068206 0.00000000 7.71931229 1 Ta Ta31 1 3.62068206 0.00000000 2.53102223 1 [/CIF]
Ge4Ni24Ta4
Cmmm
65
orthorhombic
mmm
10,560.480983
false
[CIF] data_TaSiAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06875984 _cell_length_b 5.06875984 _cell_length_c 5.27473263 _cell_angle_alpha 108.18888466 _cell_angle_beta 108.18888466 _cell_angle_gamma 32.22787899 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiAg2 _chemical_formula_sum 'Ta1 Si1 Ag2' _cell_volume 68.35003318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.03221879 -0.00000000 0.18267223 1 Ag Ag1 1 7.18461537 0.00000000 1.03983508 1 Si Si2 1 3.73917024 -0.00000000 2.87957625 1 Ta Ta3 1 1.08207783 -0.00000000 3.38072760 1 [/CIF]
Ag2SiTa
Cm
8
monoclinic
m
10,319.626505
false
[CIF] data_ScAlBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65033957 _cell_length_b 4.60801246 _cell_length_c 5.84305067 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.02208668 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlBr2 _chemical_formula_sum 'Sc1 Al1 Br2' _cell_volume 98.26920862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Br Br1 1 2.56293887 2.30400623 1.50643209 1 Br Br2 1 0.98317334 2.30400623 4.33568892 1 Sc Sc3 1 1.77305611 0.00000000 2.92106050 1 [/CIF]
AlBr2Sc
P2/m
10
monoclinic
2/m
3,916.00156
false
[CIF] data_HfMg2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20555707 _cell_length_b 3.20555707 _cell_length_c 7.26448332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg2Co _chemical_formula_sum 'Hf1 Mg2 Co1' _cell_volume 74.64689668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.80995983 1 Hf Hf1 1 1.60277854 1.60277854 5.03375765 1 Mg Mg2 1 0.00000000 0.00000000 7.22618867 1 Mg Mg3 1 1.60277854 1.60277854 2.09130215 1 [/CIF]
CoHfMg2
P4mm
99
tetragonal
4mm
6,362.880652
false
[CIF] data_BeCu2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08878887 _cell_length_b 4.08878887 _cell_length_c 4.08878887 _cell_angle_alpha 121.83824344 _cell_angle_beta 121.83824344 _cell_angle_gamma 86.84450627 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCu2Ir _chemical_formula_sum 'Be1 Cu2 Ir1' _cell_volume 46.91540253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 -0.00000000 1 Cu Cu1 1 1.98733025 0.00000000 1.48485954 1 Cu Cu2 1 0.00000000 0.00000000 2.96971908 1 Ir Ir3 1 0.00000000 1.98733025 1.48485954 1 [/CIF]
BeCu2Ir
I-4m2
119
tetragonal
-42m
11,620.707052
false
[CIF] data_SiHgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72600552 _cell_length_b 4.72600552 _cell_length_c 2.87077839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiHgP _chemical_formula_sum 'Si1 Hg1 P1' _cell_volume 55.52885896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.36300278 1.36428027 0.04889076 1 P P1 1 0.00000002 2.72856055 1.41434073 1 Si Si2 1 0.00000000 0.00000000 1.40754692 1 [/CIF]
HgPSi
P3m1
156
trigonal
3m
7,764.570555
false
[CIF] data_CuTe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87104007 _cell_length_b 4.70367890 _cell_length_c 6.44831671 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.78597328 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTe2W _chemical_formula_sum 'Cu1 Te2 W1' _cell_volume 84.92167648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 0.40894701 2.35183945 1.59028682 1 Te Te2 1 1.03501762 2.35183945 4.69813461 1 W W3 1 0.72198232 0.00000000 3.14421071 1 [/CIF]
CuTe2W
P2/m
10
monoclinic
2/m
9,827.451858
false
[CIF] data_P2AuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72829534 _cell_length_b 4.72829534 _cell_length_c 3.08509444 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2AuSe _chemical_formula_sum 'P2 Au1 Se1' _cell_volume 68.97276787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.36414767 2.36414767 0.00000000 1 P P1 1 2.36414767 0.00000000 1.54254722 1 P P2 1 0.00000000 2.36414767 1.54254722 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuP2Se
P4/mmm
123
tetragonal
4/mmm
8,134.415195
false
[CIF] data_ScBiPdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77829050 _cell_length_b 4.77829050 _cell_length_c 4.77829050 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBiPdPt _chemical_formula_sum 'Sc1 Bi1 Pd1 Pt1' _cell_volume 77.14408847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 5.06814243 5.06814243 5.06814243 1 Bi Bi2 1 3.37876162 3.37876162 3.37876162 1 Pt Pt3 1 1.68938081 1.68938081 1.68938081 1 [/CIF]
BiPdPtSc
F-43m
216
cubic
-43m
11,955.943165
false
[CIF] data_Li2LaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44555042 _cell_length_b 3.44555042 _cell_length_c 7.63556049 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2LaCl _chemical_formula_sum 'Li2 La1 Cl1' _cell_volume 90.64798215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41124262 1 La La1 1 1.72277521 1.72277521 5.62490614 1 Li Li2 1 0.00000000 0.00000000 0.35158274 1 Li Li3 1 1.72277521 1.72277521 2.06560924 1 [/CIF]
ClLaLi2
P4mm
99
tetragonal
4mm
3,448.291368
false
[CIF] data_TiCuAgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44600238 _cell_length_b 4.44600238 _cell_length_c 4.44600238 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuAgPt _chemical_formula_sum 'Ti1 Cu1 Ag1 Pt1' _cell_volume 62.14326594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.14379843 3.14379843 3.14379843 1 Cu Cu1 1 1.57189921 1.57189922 1.57189921 1 Pt Pt2 1 4.71569764 4.71569764 4.71569764 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCuPtTi
F-43m
216
cubic
-43m
11,072.31157
false
[CIF] data_TiGaRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23825112 _cell_length_b 3.23825112 _cell_length_c 5.62601595 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGaRu2 _chemical_formula_sum 'Ti1 Ga1 Ru2' _cell_volume 58.99592405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61912556 1.61912556 4.30204888 1 Ru Ru1 1 0.00000000 0.00000000 5.39460497 1 Ru Ru2 1 1.61912556 1.61912556 1.59439818 1 Ti Ti3 1 0.00000000 0.00000000 2.77398784 1 [/CIF]
GaRu2Ti
P4mm
99
tetragonal
4mm
8,999.336213
false
[CIF] data_Mn2TlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89881288 _cell_length_b 4.89881288 _cell_length_c 5.54556713 _cell_angle_alpha 100.70528837 _cell_angle_beta 100.70528837 _cell_angle_gamma 38.05143682 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2TlIn _chemical_formula_sum 'Mn2 Tl1 In1' _cell_volume 80.43004131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 -0.00000000 -0.00000000 0.00000000 1 Mn Mn1 1 1.49850624 -0.00000000 4.18422533 1 Mn Mn2 1 6.67424324 0.00000000 1.25323428 1 Tl Tl3 1 4.08637474 -0.00000000 2.71872980 1 [/CIF]
InMn2Tl
C2/m
12
monoclinic
2/m
8,858.627412
false
[CIF] data_SrLaReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01238847 _cell_length_b 5.01238847 _cell_length_c 5.01238847 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaReMo _chemical_formula_sum 'Sr1 La1 Re1 Mo1' _cell_volume 89.04697489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.31644082 5.31644082 5.31644082 1 Mo Mo1 1 3.54429388 3.54429388 3.54429388 1 Re Re2 1 1.77214694 1.77214694 1.77214694 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaMoReSr
F-43m
216
cubic
-43m
9,486.046217
false
[CIF] data_BaTlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71326926 _cell_length_b 6.71326926 _cell_length_c 6.71326926 _cell_angle_alpha 149.32168269 _cell_angle_beta 149.32168269 _cell_angle_gamma 43.93801963 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTlB _chemical_formula_sum 'Ba1 Tl1 B1' _cell_volume 78.53803151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 -0.00000000 0.00000000 0.13532399 1 Ba Ba1 1 0.00000000 -0.00000000 4.44360307 1 Tl Tl2 1 -0.00000000 0.00000000 7.87266130 1 [/CIF]
BBaTl
I4mm
107
tetragonal
4mm
7,453.400336
false
[CIF] data_LaVSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07629981 _cell_length_b 5.07629981 _cell_length_c 5.07629981 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaVSnAu _chemical_formula_sum 'La1 V1 Sn1 Au1' _cell_volume 92.49681834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79474301 1.79474301 1.79474301 1 La La1 1 3.58948602 3.58948602 3.58948602 1 Sn Sn2 1 5.38422903 5.38422903 5.38422903 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuLaSnV
F-43m
216
cubic
-43m
9,075.356328
false
[CIF] data_Ti2AlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81701260 _cell_length_b 3.23851663 _cell_length_c 5.83353211 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2AlB _chemical_formula_sum 'Ti2 Al1 B1' _cell_volume 53.21897598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 2.91676606 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.40850630 1.61925831 1.23217825 1 Ti Ti3 1 1.40850630 1.61925831 4.60135386 1 [/CIF]
AlBTi2
Pmmm
47
orthorhombic
mmm
4,166.296508
false
[CIF] data_KP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23539118 _cell_length_b 6.23539118 _cell_length_c 6.23539118 _cell_angle_alpha 149.41233768 _cell_angle_beta 149.41233768 _cell_angle_gamma 43.80471720 _symmetry_Int_Tables_number 1 _chemical_formula_structural KP2 _chemical_formula_sum 'K1 P2' _cell_volume 62.59842586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 0.00000000 -0.00000000 8.28569531 1 P P2 1 -0.00000000 0.00000000 3.28495719 1 [/CIF]
KP2
I4/mmm
139
tetragonal
4/mmm
2,680.427438
false
[CIF] data_LiAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05800097 _cell_length_b 6.05800097 _cell_length_c 6.83858991 _cell_angle_alpha 94.51951766 _cell_angle_beta 94.51951766 _cell_angle_gamma 27.15190608 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAs2 _chemical_formula_sum 'Li2 As4' _cell_volume 114.15443170 _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 As As0 1 1.83969089 -0.00000000 0.82640679 1 As As1 1 9.38342418 0.00000000 5.98967682 1 As As2 1 1.00652983 -0.00000000 3.23222318 1 As As3 1 10.21658524 -0.00000000 3.58386043 1 Li Li4 1 5.98149794 -0.00000000 5.56482767 1 Li Li5 1 5.24161713 0.00000000 1.25125594 1 [/CIF]
As4Li2
C2/m
12
monoclinic
2/m
4,561.299728
false
[CIF] data_Zn2CrPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14588538 _cell_length_b 5.14588538 _cell_length_c 5.14588538 _cell_angle_alpha 135.18753351 _cell_angle_beta 135.18753351 _cell_angle_gamma 65.23895405 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CrPb _chemical_formula_sum 'Zn2 Cr1 Pb1' _cell_volume 66.70076871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 1.96146205 0.00000000 2.16711038 1 Zn Zn2 1 -0.00000000 0.00000000 4.33422076 1 Zn Zn3 1 0.00000000 1.96146205 2.16711038 1 [/CIF]
CrPbZn2
I-4m2
119
tetragonal
-42m
9,708.094086
false
[CIF] data_Si2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97174954 _cell_length_b 2.97174954 _cell_length_c 5.53109540 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2Rh _chemical_formula_sum 'Si2 Rh1' _cell_volume 42.30251497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 1.48587477 0.85787020 3.74269264 1 Si Si2 1 0.00000000 1.71574039 1.78840276 1 [/CIF]
RhSi2
P-3m1
164
trigonal
-3m
6,244.374423
false
[CIF] data_ZrCd2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41423022 _cell_length_b 4.41423022 _cell_length_c 4.76785931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCd2Pb _chemical_formula_sum 'Zr1 Cd2 Pb1' _cell_volume 92.90378137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.20711511 2.38392966 1 Cd Cd1 1 2.20711511 0.00000000 2.38392966 1 Pb Pb2 1 2.20711511 2.20711511 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2PbZr
P4/mmm
123
tetragonal
4/mmm
9,352.36878
false
[CIF] data_GeAs2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10105835 _cell_length_b 3.10105835 _cell_length_c 7.45916716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeAs2Ir _chemical_formula_sum 'Ge1 As2 Ir1' _cell_volume 71.73155010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.55052918 1.55052918 5.28407141 1 As As1 1 1.55052918 1.55052918 2.17509575 1 Ge Ge2 1 0.00000000 0.00000000 0.00000000 1 Ir Ir3 1 0.00000000 0.00000000 3.72958358 1 [/CIF]
As2GeIr
P4/mmm
123
tetragonal
4/mmm
9,600.041851
false
[CIF] data_CrRuWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46128187 _cell_length_b 4.46128187 _cell_length_c 4.46128187 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRuWAu _chemical_formula_sum 'Cr1 Ru1 W1 Au1' _cell_volume 62.78616994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57730133 1.57730133 1.57730133 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 4.73190399 4.73190399 4.73190399 1 W W3 1 3.15460266 3.15460266 3.15460266 1 [/CIF]
AuCrRuW
F-43m
216
cubic
-43m
14,119.613033
false
[CIF] data_LiCdCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70645621 _cell_length_b 4.70645621 _cell_length_c 4.70645621 _cell_angle_alpha 131.60463547 _cell_angle_beta 131.60463547 _cell_angle_gamma 70.85418353 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdCu2 _chemical_formula_sum 'Li1 Cd1 Cu2' _cell_volume 57.08844442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.92911115 0.00000000 1.91753686 1 Cu Cu1 1 -0.00000000 0.00000000 3.83507371 1 Cu Cu2 1 -0.00000000 1.92911115 1.91753685 1 Li Li3 1 -0.00000000 0.00000000 -0.00000000 1 [/CIF]
CdCu2Li
I-4m2
119
tetragonal
-42m
7,168.348935
false
[CIF] data_LiAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75990635 _cell_length_b 2.75990635 _cell_length_c 9.57813516 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAs2Au _chemical_formula_sum 'Li1 As2 Au1' _cell_volume 72.95745131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.37995318 1.37995318 9.10126098 1 As As1 1 0.00000000 0.00000000 2.70514582 1 Au Au2 1 1.37995318 1.37995318 5.05887618 1 Li Li3 1 0.00000000 0.00000000 7.08005493 1 [/CIF]
As2AuLi
P4mm
99
tetragonal
4mm
8,051.501027
false
[CIF] data_Zn(CoO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98232215 _cell_length_b 5.98232215 _cell_length_c 5.98232215 _cell_angle_alpha 120.97043309 _cell_angle_beta 120.58758436 _cell_angle_gamma 88.65625870 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(CoO2)2 _chemical_formula_sum 'Zn2 Co4 O8' _cell_volume 149.55968956 _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 Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.00000000 2.96455637 -0.00000000 1 Co Co2 1 2.94717972 1.48227818 -1.01503526 1 Co Co3 1 0.00000000 1.48227818 5.29448797 1 Co Co4 1 1.47358986 1.48227818 2.13972636 1 Co Co5 1 -1.47358986 1.48227818 2.13972636 1 O O6 1 1.49481551 1.48227818 4.13806704 1 O O7 1 2.94717972 2.89714191 2.14225539 1 O O8 1 1.45236421 4.44683455 -0.14138567 1 O O9 1 2.94717972 0.06741446 2.14225539 1 O O10 1 0.00000000 2.89714191 2.13719733 1 O O11 1 0.00000000 0.06741446 2.13719733 1 O O12 1 1.49481551 -1.48227818 4.42083839 1 O O13 1 1.45236421 1.48227818 0.14138567 1 [/CIF]
Co4O8Zn2
Imma
74
orthorhombic
mmm
5,490.226753
false
[CIF] data_CuAgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40265032 _cell_length_b 6.40265032 _cell_length_c 6.40265032 _cell_angle_alpha 151.99795074 _cell_angle_beta 151.99795074 _cell_angle_gamma 40.01629503 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAgSb _chemical_formula_sum 'Cu1 Ag1 Sb1' _cell_volume 57.74512507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.77165090 1 Cu Cu1 1 0.00000000 0.00000000 4.09100586 1 Sb Sb2 1 0.00000000 -0.00000000 8.20219045 1 [/CIF]
AgCuSb
I4mm
107
tetragonal
4mm
8,430.620105
false
[CIF] data_GaIrPdPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67528963 _cell_length_b 4.67528963 _cell_length_c 4.67528963 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaIrPdPb _chemical_formula_sum 'Ga1 Ir1 Pd1 Pb1' _cell_volume 72.26209731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 4.95889350 4.95889350 4.95889350 1 Pb Pb2 1 1.65296450 1.65296450 1.65296450 1 Pd Pd3 1 3.30592900 3.30592900 3.30592900 1 [/CIF]
GaIrPbPd
F-43m
216
cubic
-43m
13,226.018906
false
[CIF] data_ScSi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45574291 _cell_length_b 4.45574291 _cell_length_c 4.45574291 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSi2Ir _chemical_formula_sum 'Sc1 Si2 Ir1' _cell_volume 62.55260169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 4.72602905 4.72602905 4.72602905 1 Sc Sc1 1 3.15068603 3.15068603 3.15068603 1 Si Si2 1 1.57534302 1.57534302 1.57534302 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrScSi2
F-43m
216
cubic
-43m
7,787.190503
false
[CIF] data_VAgOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39002813 _cell_length_b 4.39002813 _cell_length_c 4.39002813 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAgOs2 _chemical_formula_sum 'V1 Ag1 Os2' _cell_volume 59.82557911 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.65632799 4.65632799 4.65632799 1 Os Os1 1 1.55210933 1.55210933 1.55210933 1 Os Os2 1 3.10421866 3.10421866 3.10421866 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgOs2V
F-43m
216
cubic
-43m
14,968.152713
false