Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_LiMg4Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72612947 _cell_length_b 5.72612947 _cell_length_c 5.72612947 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMg4Mn _chemical_formula_sum 'Li1 Mg4 Mn1' _cell_volume 132.76038184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 5.05674816 5.05674816 3.04122180 1 Mg Mg2 1 5.05674816 3.04122180 5.05674816 1 Mg Mg3 1 3.04122180 5.05674816 5.05674816 1 Mg Mg4 1 3.04122180 3.04122180 3.04122180 1 Mn Mn5 1 6.07347747 6.07347747 6.07347747 1 [/CIF]
LiMg4Mn
F-43m
216
cubic
-43m
1,989.977552
false
[CIF] data_YHfCdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84148719 _cell_length_b 4.84148719 _cell_length_c 4.84148719 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfCdRh _chemical_formula_sum 'Y1 Hf1 Cd1 Rh1' _cell_volume 80.24562470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.42344842 3.42344842 3.42344842 1 Hf Hf1 1 1.71172421 1.71172421 1.71172421 1 Rh Rh2 1 5.13517263 5.13517263 5.13517263 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdHfRhY
F-43m
216
cubic
-43m
9,988.86504
false
[CIF] data_MgZr2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69198005 _cell_length_b 5.69198005 _cell_length_c 2.93829898 _cell_angle_alpha 97.59364260 _cell_angle_beta 97.59364260 _cell_angle_gamma 119.99369800 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr2Cu _chemical_formula_sum 'Mg1 Zr2 Cu1' _cell_volume 79.51707010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 2.84626111 -0.00000000 0.00000000 1 Mg Mg1 1 -0.00000000 -0.00000000 0.00000000 1 Zr Zr2 1 1.03488189 2.46462140 1.41692032 1 Zr Zr3 1 1.03488189 -2.46462140 1.41692032 1 [/CIF]
CuMgZr2
C2/m
12
monoclinic
2/m
5,644.599941
false
[CIF] data_KNaTaAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95848561 _cell_length_b 4.95848561 _cell_length_c 4.95848561 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaTaAu _chemical_formula_sum 'K1 Na1 Ta1 Au1' _cell_volume 86.20494400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 5.25926820 5.25926820 5.25926820 1 K K1 1 1.75308940 1.75308940 1.75308940 1 Na Na2 1 0.00000000 -0.00000000 0.00000000 1 Ta Ta3 1 3.50617880 3.50617880 3.50617880 1 [/CIF]
AuKNaTa
F-43m
216
cubic
-43m
8,475.631873
false
[CIF] data_LiOsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82778854 _cell_length_b 4.82778854 _cell_length_c 4.82778854 _cell_angle_alpha 142.18350869 _cell_angle_beta 142.18350869 _cell_angle_gamma 54.55247212 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiOsW _chemical_formula_sum 'Li1 Os1 W1' _cell_volume 42.00935216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.53865332 1 Os Os1 1 0.00000000 -0.00000000 2.85671044 1 W W2 1 0.00000000 -0.00000000 5.76853268 1 [/CIF]
LiOsW
I4mm
107
tetragonal
4mm
15,060.542897
false
[CIF] data_FeReIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72833756 _cell_length_b 3.80437094 _cell_length_c 5.39965794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeReIr2 _chemical_formula_sum 'Fe1 Re1 Ir2' _cell_volume 56.04633345 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.36416878 1.90218547 1.32923849 1 Ir Ir2 1 1.36416878 1.90218547 4.07041944 1 Re Re3 1 0.00000000 0.00000000 2.69982897 1 [/CIF]
FeIr2Re
Pmmm
47
orthorhombic
mmm
18,561.904623
false
[CIF] data_MgBRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77534350 _cell_length_b 3.77534350 _cell_length_c 3.77534350 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBRu _chemical_formula_sum 'Mg1 B1 Ru1' _cell_volume 38.04997873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 4.00435648 4.00435648 4.00435648 1 Ru Ru2 1 1.33478550 1.33478550 1.33478549 1 [/CIF]
BMgRu
F-43m
216
cubic
-43m
5,943.293028
false
[CIF] data_BAsAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51579215 _cell_length_b 4.51579215 _cell_length_c 4.51579215 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BAsAu2 _chemical_formula_sum 'B1 As1 Au2' _cell_volume 65.11586815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.19314725 3.19314725 3.19314725 1 Au Au1 1 4.78972088 4.78972088 4.78972088 1 Au Au2 1 1.59657363 1.59657363 1.59657363 1 B B3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsAu2B
Fm-3m
225
cubic
m-3m
12,232.098249
false
[CIF] data_TaMnRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36863480 _cell_length_b 4.36863480 _cell_length_c 3.18594680 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnRe2 _chemical_formula_sum 'Ta1 Mn1 Re2' _cell_volume 60.80369915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 0.00000000 2.18431740 1.59297340 1 Re Re2 1 2.18431740 0.00000000 1.59297340 1 Ta Ta3 1 2.18431740 2.18431740 0.00000000 1 [/CIF]
MnRe2Ta
P4/mmm
123
tetragonal
4/mmm
16,612.571337
false
[CIF] data_KSb2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85400451 _cell_length_b 5.85400451 _cell_length_c 3.09470025 _cell_angle_alpha 90.71533960 _cell_angle_beta 90.71533960 _cell_angle_gamma 114.00337503 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSb2Pt _chemical_formula_sum 'K1 Sb2 Pt1' _cell_volume 96.85662336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 3.18817477 -0.00000000 0.00000000 1 Sb Sb2 1 1.55861602 2.45483760 1.54694350 1 Sb Sb3 1 1.55861602 -2.45483759 1.54694350 1 [/CIF]
KPtSb2
C2/m
12
monoclinic
2/m
8,189.871831
false
[CIF] data_BaVZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82564111 _cell_length_b 4.90519288 _cell_length_c 5.09073839 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaVZn2 _chemical_formula_sum 'Ba1 V1 Zn2' _cell_volume 95.53028961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.45259644 2.54536920 1 V V1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.91282056 0.00000000 2.54536920 1 Zn Zn3 1 1.91282056 2.45259644 0.00000000 1 [/CIF]
BaVZn2
Pmmm
47
orthorhombic
mmm
5,545.458825
false
[CIF] data_KSi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16210199 _cell_length_b 3.16210199 _cell_length_c 7.80014090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSi2Ir _chemical_formula_sum 'K1 Si2 Ir1' _cell_volume 77.99274301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.90007045 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.58105100 1.58105100 2.57708980 1 Si Si3 1 1.58105100 1.58105100 5.22305110 1 [/CIF]
IrKSi2
P4/mmm
123
tetragonal
4/mmm
6,120.854503
false
[CIF] data_TaFeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89504390 _cell_length_b 4.89504390 _cell_length_c 4.89504390 _cell_angle_alpha 147.59816427 _cell_angle_beta 147.59816427 _cell_angle_gamma 46.47891137 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaFeB _chemical_formula_sum 'Ta1 Fe1 B1' _cell_volume 33.55904061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.27835645 1 Fe Fe1 1 0.00000000 0.00000000 5.63791544 1 Ta Ta2 1 -0.00000000 0.00000000 3.07948579 1 [/CIF]
BFeTa
I4mm
107
tetragonal
4mm
12,251.845448
false
[CIF] data_Gd2AgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03032512 _cell_length_b 5.03032512 _cell_length_c 5.03032512 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2AgW _chemical_formula_sum 'Gd2 Ag1 W1' _cell_volume 90.00635346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Gd Gd1 1 5.33546550 5.33546550 5.33546550 1 Gd Gd2 1 1.77848850 1.77848850 1.77848850 1 W W3 1 3.55697700 3.55697700 3.55697700 1 [/CIF]
AgGd2W
Fm-3m
225
cubic
m-3m
11,184.014904
false
[CIF] data_AlRhBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95169908 _cell_length_b 5.95169908 _cell_length_c 5.95169908 _cell_angle_alpha 149.10166937 _cell_angle_beta 149.10166937 _cell_angle_gamma 44.26167548 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlRhBr _chemical_formula_sum 'Al1 Rh1 Br1' _cell_volume 55.43202613 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34650040 1 Br Br1 1 0.00000000 -0.00000000 3.66019055 1 Rh Rh2 1 0.00000000 0.00000000 7.01973630 1 [/CIF]
AlBrRh
I4mm
107
tetragonal
4mm
6,284.565796
false
[CIF] data_YHfGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13991890 _cell_length_b 5.13991890 _cell_length_c 3.13431379 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.38580858 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfGa2 _chemical_formula_sum 'Y1 Hf1 Ga2' _cell_volume 80.87746000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61059442 2.00266752 1.56715689 1 Ga Ga1 1 1.61059442 -2.00266752 1.56715689 1 Hf Hf2 1 3.22118883 -0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2HfY
Cmmm
65
orthorhombic
mmm
8,353.091033
false
[CIF] data_SeS2(NO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.72589346 _cell_length_b 8.72589346 _cell_length_c 7.85704359 _cell_angle_alpha 95.01676561 _cell_angle_beta 95.01676561 _cell_angle_gamma 31.40866693 _symmetry_Int_Tables_number 1 _chemical_formula_structural SeS2(NO)2 _chemical_formula_sum 'Se2 S4 N4 O4' _cell_volume 310.47961795 _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 Se Se0 1 8.22173725 -1.74292957 1.95614000 1 Se Se1 1 7.86487775 1.74292957 5.86842000 1 S S2 1 5.53227024 -0.78522361 2.85470465 1 S S3 1 10.91120426 -0.78522361 1.05757535 1 S S4 1 10.55434476 0.78522361 4.96985535 1 S S5 1 5.17541074 0.78522361 6.76698465 1 N N6 1 6.95721731 -0.47496417 2.35785291 1 N N7 1 9.48625719 -0.47496417 1.55442709 1 N N8 1 9.12939769 0.47496417 5.46670709 1 N N9 1 6.60035781 0.47496417 6.27013291 1 O O10 1 13.54149087 0.16367023 3.03762721 1 O O11 1 2.90198363 0.16367023 0.87465279 1 O O12 1 13.18463137 -0.16367023 6.94990721 1 O O13 1 2.54512413 -0.16367023 4.78693279 1 [/CIF]
N4O4S4Se2
C2/c
15
monoclinic
2/m
2,172.504204
false
[CIF] data_TaAgGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79602748 _cell_length_b 4.79602748 _cell_length_c 5.47196301 _cell_angle_alpha 100.85136295 _cell_angle_beta 100.85136295 _cell_angle_gamma 35.48574505 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAgGe2 _chemical_formula_sum 'Ta1 Ag1 Ge2' _cell_volume 71.62335087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.46814651 0.00000000 3.83873079 1 Ge Ge2 1 6.58604020 -0.00000000 1.52526953 1 Ta Ta3 1 4.02709336 0.00000000 2.68200016 1 [/CIF]
AgGe2Ta
C2/m
12
monoclinic
2/m
10,064.224736
false
[CIF] data_ZrTl2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05429480 _cell_length_b 5.05429480 _cell_length_c 5.05429480 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTl2P _chemical_formula_sum 'Zr1 Tl2 P1' _cell_volume 91.29914510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tl Tl1 1 3.57392613 3.57392613 3.57392613 1 Tl Tl2 1 1.78696307 1.78696307 1.78696307 1 Zr Zr3 1 5.36088920 5.36088920 5.36088920 1 [/CIF]
PTl2Zr
F-43m
216
cubic
-43m
9,657.122912
false
[CIF] data_ZrCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48858450 _cell_length_b 4.48858450 _cell_length_c 4.48858450 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuPb _chemical_formula_sum 'Zr1 Cu1 Pb1' _cell_volume 63.94597585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 4.76086281 4.76086281 4.76086281 1 Zr Zr2 1 1.58695427 1.58695427 1.58695427 1 [/CIF]
CuPbZr
F-43m
216
cubic
-43m
9,399.580161
false
[CIF] data_Th2PtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08758945 _cell_length_b 5.08758945 _cell_length_c 5.08758945 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2PtRh _chemical_formula_sum 'Th2 Pt1 Rh1' _cell_volume 93.11532778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.59746900 3.59746900 3.59746900 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Th Th2 1 1.79873450 1.79873450 1.79873450 1 Th Th3 1 5.39620350 5.39620350 5.39620350 1 [/CIF]
PtRhTh2
Fm-3m
225
cubic
m-3m
13,590.026084
false
[CIF] data_AlInRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81380618 _cell_length_b 4.81380618 _cell_length_c 4.81380618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlInRh3 _chemical_formula_sum 'Al1 In1 Rh3' _cell_volume 111.54903059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 2.40690309 0.00000000 2.40690309 1 Rh Rh1 1 2.40690309 2.40690309 0.00000000 1 Rh Rh2 1 0.00000000 2.40690309 2.40690309 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 In In4 1 2.40690309 2.40690309 2.40690309 1 [/CIF]
AlInRh3
Pm-3m
221
cubic
m-3m
6,706.463322
false
[CIF] data_K2AgBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61941109 _cell_length_b 8.61941109 _cell_length_c 8.61941109 _cell_angle_alpha 32.11097377 _cell_angle_beta 32.11097377 _cell_angle_gamma 32.11097377 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AgBr _chemical_formula_sum 'K2 Ag1 Br1' _cell_volume 160.79373241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.25209248 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 0.00000000 -0.00000000 18.25547273 1 K K3 1 -0.00000000 0.00000000 6.24871223 1 [/CIF]
AgBrK2
R-3m
166
trigonal
-3m
2,746.696504
false
[CIF] data_Zn2InNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86195794 _cell_length_b 3.86195794 _cell_length_c 4.10357763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2InNi _chemical_formula_sum 'Zn2 In1 Ni1' _cell_volume 61.20370762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.93097897 1.93097897 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 1.93097897 2.05178882 1 Zn Zn3 1 1.93097897 0.00000000 2.05178882 1 [/CIF]
InNiZn2
P4/mmm
123
tetragonal
4/mmm
8,255.688147
false
[CIF] data_Al2HgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55244656 _cell_length_b 6.55244656 _cell_length_c 6.55244656 _cell_angle_alpha 151.85269971 _cell_angle_beta 137.45828292 _cell_angle_gamma 51.79164622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2HgCl _chemical_formula_sum 'Al2 Hg1 Cl1' _cell_volume 89.30239943 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04989976 1 Al Al1 1 1.59335155 -0.00000000 2.49962031 1 Cl Cl2 1 0.00000000 0.00000000 5.83194655 1 Hg Hg3 1 0.00000000 2.37707895 3.40755920 1 [/CIF]
Al2ClHg
Imm2
44
orthorhombic
mm2
5,392.53619
false
[CIF] data_TlIn2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23375197 _cell_length_b 5.23375197 _cell_length_c 5.23375197 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlIn2Si _chemical_formula_sum 'Tl1 In2 Si1' _cell_volume 101.37349381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.85041075 1.85041076 1.85041076 1 In In1 1 5.55123226 5.55123226 5.55123226 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.70082151 3.70082151 3.70082151 1 [/CIF]
In2SiTl
Fm-3m
225
cubic
m-3m
7,569.464604
false
[CIF] data_CsNd2U _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95472117 _cell_length_b 5.95472117 _cell_length_c 5.95472117 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNd2U _chemical_formula_sum 'Cs1 Nd2 U1' _cell_volume 149.30326097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Nd Nd1 1 6.31593558 6.31593558 6.31593558 1 Nd Nd2 1 2.10531186 2.10531186 2.10531186 1 U U3 1 4.21062372 4.21062372 4.21062372 1 [/CIF]
CsNd2U
Fm-3m
225
cubic
m-3m
7,333.998896
false
[CIF] data_B2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44679521 _cell_length_b 4.44679521 _cell_length_c 8.13016320 _cell_angle_alpha 109.48602053 _cell_angle_beta 109.48602053 _cell_angle_gamma 39.53483144 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2Sb _chemical_formula_sum 'B4 Sb2' _cell_volume 95.69032848 _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 -0.46798243 0.00000000 2.24403278 1 B B1 1 4.50190186 -0.00000000 2.40922535 1 B B2 1 1.20902232 -0.00000000 2.36750045 1 B B3 1 2.81726345 0.00000000 2.26082315 1 Sb Sb4 1 6.20165064 -0.00000000 5.13299378 1 Sb Sb5 1 4.07637595 -0.00000000 7.12518402 1 [/CIF]
B4Sb2
Cm
8
monoclinic
m
4,976.290002
false
[CIF] data_TaBPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97447436 _cell_length_b 4.97447436 _cell_length_c 4.97447436 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBPb2 _chemical_formula_sum 'Ta1 B1 Pb2' _cell_volume 87.04154501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 5.27622683 5.27622683 5.27622683 1 Pb Pb2 1 1.75874228 1.75874228 1.75874228 1 Ta Ta3 1 3.51748455 3.51748455 3.51748455 1 [/CIF]
BPb2Ta
Fm-3m
225
cubic
m-3m
11,564.023831
false
[CIF] data_HfGe2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47216738 _cell_length_b 3.47216738 _cell_length_c 5.21575749 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGe2B _chemical_formula_sum 'Hf1 Ge2 B1' _cell_volume 62.88089240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.73608369 1.73608369 1.20844876 1 Ge Ge2 1 1.73608369 1.73608369 4.00730873 1 Hf Hf3 1 0.00000000 0.00000000 2.60787875 1 [/CIF]
BGe2Hf
P4/mmm
123
tetragonal
4/mmm
8,835.79498
false
[CIF] data_TiAlZnCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25397463 _cell_length_b 4.25397463 _cell_length_c 4.25397463 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAlZnCo _chemical_formula_sum 'Ti1 Al1 Zn1 Co1' _cell_volume 54.43392989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 4.51202147 4.51202147 4.51202147 1 Ti Ti2 1 1.50400716 1.50400716 1.50400716 1 Zn Zn3 1 3.00801431 3.00801431 3.00801431 1 [/CIF]
AlCoTiZn
F-43m
216
cubic
-43m
6,075.545893
false
[CIF] data_SrTlCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22135827 _cell_length_b 5.22135827 _cell_length_c 5.22135827 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTlCr4 _chemical_formula_sum 'Sr1 Tl1 Cr4' _cell_volume 100.65503031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 2.76908229 2.76908229 4.61503339 1 Cr Cr1 1 2.76908229 4.61503339 2.76908229 1 Cr Cr2 1 4.61503339 2.76908229 2.76908229 1 Cr Cr3 1 4.61503339 4.61503339 4.61503339 1 Sr Sr4 1 0.00000000 0.00000000 0.00000000 1 Tl Tl5 1 1.84602892 1.84602892 1.84602892 1 [/CIF]
Cr4SrTl
F-43m
216
cubic
-43m
8,248.461166
false
[CIF] data_La2MgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13885608 _cell_length_b 5.13885608 _cell_length_c 5.13885608 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgPt _chemical_formula_sum 'La2 Mg1 Pt1' _cell_volume 95.95870233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.63371998 3.63371998 3.63371998 1 La La1 1 1.81685999 1.81685999 1.81685999 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 5.45057997 5.45057997 5.45057997 1 [/CIF]
La2MgPt
F-43m
216
cubic
-43m
8,603.908809
false
[CIF] data_NaRhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43511366 _cell_length_b 3.43511366 _cell_length_c 6.95089044 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaRhPb _chemical_formula_sum 'Na1 Rh1 Pb1' _cell_volume 71.03187796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.74803767 1 Pb Pb1 1 1.71755683 0.99163190 2.64735360 1 Rh Rh2 1 0.00000000 1.98326379 4.50638954 1 [/CIF]
NaPbRh
P3m1
156
trigonal
3m
7,786.89404
false
[CIF] data_Nb2FeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57114804 _cell_length_b 4.57114804 _cell_length_c 2.85160141 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2FeCl _chemical_formula_sum 'Nb2 Fe1 Cl1' _cell_volume 59.58533614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 2.28557402 2.28557402 0.00000000 1 Nb Nb2 1 2.28557402 0.00000000 1.42580070 1 Nb Nb3 1 0.00000000 2.28557402 1.42580070 1 [/CIF]
ClFeNb2
P4/mmm
123
tetragonal
4/mmm
7,722.592043
false
[CIF] data_MgIn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25589475 _cell_length_b 5.25589475 _cell_length_c 5.25589475 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgIn2Ni _chemical_formula_sum 'Mg1 In2 Ni1' _cell_volume 102.66560734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 5.57471822 5.57471822 5.57471822 1 In In1 1 1.85823941 1.85823941 1.85823941 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 3.71647882 3.71647882 3.71647882 1 [/CIF]
In2MgNi
Fm-3m
225
cubic
m-3m
5,056.62654
false
[CIF] data_ReBi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32939887 _cell_length_b 5.32939887 _cell_length_c 5.32939887 _cell_angle_alpha 131.91247746 _cell_angle_beta 131.91247746 _cell_angle_gamma 70.36729439 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReBi2Ir _chemical_formula_sum 'Re1 Bi2 Ir1' _cell_volume 82.14786204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.17137974 -0.00000000 2.17788386 1 Bi Bi1 1 0.00000000 -0.00000000 4.35576771 1 Ir Ir2 1 -0.00000000 2.17137974 2.17788386 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2IrRe
I-4m2
119
tetragonal
-42m
16,098.143513
false
[CIF] data_NaVCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60852297 _cell_length_b 2.60852297 _cell_length_c 8.76857266 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVCu2 _chemical_formula_sum 'Na1 V1 Cu2' _cell_volume 59.66480640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.09905076 1 Cu Cu1 1 1.30426149 1.30426149 1.84271160 1 Na Na2 1 0.00000000 0.00000000 4.21265011 1 V V3 1 1.30426149 1.30426149 6.99844660 1 [/CIF]
Cu2NaV
P4mm
99
tetragonal
4mm
5,594.70502
false
[CIF] data_Ta2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50484934 _cell_length_b 8.50484934 _cell_length_c 2.96443776 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Bi _chemical_formula_sum 'Ta6 Bi3' _cell_volume 185.69756851 _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 Bi Bi0 1 0.00000000 4.91027705 1.48221888 1 Bi Bi1 1 4.25242467 2.45513853 1.48221888 1 Bi Bi2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 2.67515192 0.00000000 1.48221888 1 Ta Ta4 1 -1.33757596 2.31674952 1.48221888 1 Ta Ta5 1 2.91484871 5.04866606 1.48221888 1 Ta Ta6 1 5.51064479 0.00000000 0.00000000 1 Ta Ta7 1 -2.75532240 4.77235838 0.00000000 1 Ta Ta8 1 1.49710227 2.59305720 0.00000000 1 [/CIF]
Bi3Ta6
P-62m
189
hexagonal
-6m2
15,314.613539
false
[CIF] data_CaGe4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53862503 _cell_length_b 5.53862503 _cell_length_c 5.53862503 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGe4Pt _chemical_formula_sum 'Ca1 Ge4 Pt1' _cell_volume 120.14090391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 4.89187820 4.89187820 2.94092044 1 Ge Ge2 1 4.89187820 2.94092044 4.89187820 1 Ge Ge3 1 2.94092044 4.89187820 4.89187820 1 Ge Ge4 1 2.94092044 2.94092044 2.94092044 1 Pt Pt5 1 5.87459898 5.87459898 5.87459898 1 [/CIF]
CaGe4Pt
F-43m
216
cubic
-43m
7,266.317222
false
[CIF] data_YBePdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59517843 _cell_length_b 4.59517843 _cell_length_c 4.59517843 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBePdPt _chemical_formula_sum 'Y1 Be1 Pd1 Pt1' _cell_volume 68.61074603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 4.87392275 4.87392275 4.87392275 1 Pt Pt2 1 1.62464092 1.62464092 1.62464092 1 Y Y3 1 3.24928183 3.24928183 3.24928183 1 [/CIF]
BePdPtY
F-43m
216
cubic
-43m
9,666.938877
false
[CIF] data_YTe2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08261443 _cell_length_b 5.08261443 _cell_length_c 4.33534500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.22140438 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTe2Se _chemical_formula_sum 'Y1 Te2 Se1' _cell_volume 108.56260087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 1.56071282 2.00559664 2.16767250 1 Te Te2 1 1.56071282 -2.00559663 2.16767250 1 Y Y3 1 3.12142563 -0.00000000 0.00000000 1 [/CIF]
SeTe2Y
Cmmm
65
orthorhombic
mmm
6,471.080888
false
[CIF] data_NbAlCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38382792 _cell_length_b 3.38382792 _cell_length_c 7.39103261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlCl2 _chemical_formula_sum 'Nb1 Al1 Cl2' _cell_volume 84.62947682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.24864521 1 Cl Cl1 1 1.69191396 1.69191396 6.72061976 1 Cl Cl2 1 0.00000000 0.00000000 2.44725471 1 Nb Nb3 1 1.69191396 1.69191396 4.06106185 1 [/CIF]
AlCl2Nb
P4mm
99
tetragonal
4mm
3,743.622504
false
[CIF] data_Ca2LaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.04125475 _cell_length_b 12.04125475 _cell_length_c 12.04125475 _cell_angle_alpha 17.75402837 _cell_angle_beta 17.75402837 _cell_angle_gamma 17.75402837 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2LaPb _chemical_formula_sum 'Ca2 La1 Pb1' _cell_volume 141.71320441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 26.96814141 1 Ca Ca1 1 0.00000000 0.00000000 8.57752469 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 -0.00000000 -0.00000000 17.77283305 1 [/CIF]
Ca2LaPb
R-3m
166
trigonal
-3m
4,994.762675
false
[CIF] data_LiWAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45319070 _cell_length_b 5.45319070 _cell_length_c 5.45319070 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiWAu4 _chemical_formula_sum 'Li1 W1 Au4' _cell_volume 114.66663219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.89103869 2.89103869 4.82093755 1 Au Au1 1 2.89103869 4.82093755 2.89103869 1 Au Au2 1 4.82093755 2.89103869 2.89103869 1 Au Au3 1 4.82093755 4.82093755 4.82093755 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 W W5 1 1.92799406 1.92799406 1.92799406 1 [/CIF]
Au4LiW
F-43m
216
cubic
-43m
14,172.231304
false
[CIF] data_NaZrBeNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49727625 _cell_length_b 4.49727625 _cell_length_c 4.49727625 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrBeNi _chemical_formula_sum 'Na1 Zr1 Be1 Ni1' _cell_volume 64.31817263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 1.59002727 1.59002727 1.59002727 1 Ni Ni2 1 3.18005453 3.18005453 3.18005453 1 Zr Zr3 1 4.77008180 4.77008180 4.77008180 1 [/CIF]
BeNaNiZr
F-43m
216
cubic
-43m
4,696.715989
false
[CIF] data_V2SbAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14182307 _cell_length_b 3.14182307 _cell_length_c 6.62339422 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2SbAs _chemical_formula_sum 'V2 Sb1 As1' _cell_volume 65.37987011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.31169711 1 V V2 1 1.57091154 1.57091154 5.25280234 1 V V3 1 1.57091154 1.57091154 1.37059188 1 [/CIF]
AsSbV2
P4/mmm
123
tetragonal
4/mmm
7,583.040183
false
[CIF] data_BaLaMnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37471979 _cell_length_b 5.37471979 _cell_length_c 5.37471979 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaMnW _chemical_formula_sum 'Ba1 La1 Mn1 W1' _cell_volume 109.78739590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 5.70075122 5.70075122 5.70075122 1 La La1 1 1.90025040 1.90025040 1.90025040 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.80050081 3.80050081 3.80050081 1 [/CIF]
BaLaMnW
F-43m
216
cubic
-43m
7,789.556104
false
[CIF] data_Ba2CaCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02132821 _cell_length_b 4.02132821 _cell_length_c 10.07619250 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CaCu _chemical_formula_sum 'Ba2 Ca1 Cu1' _cell_volume 162.94292078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.01066411 2.01066411 6.91873566 1 Ba Ba1 1 2.01066411 2.01066411 3.15745684 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 5.03809625 1 [/CIF]
Ba2CaCu
P4/mmm
123
tetragonal
4/mmm
3,855.002685
false
[CIF] data_V2AsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40787425 _cell_length_b 3.48776676 _cell_length_c 4.67442525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2AsP _chemical_formula_sum 'V2 As1 P1' _cell_volume 55.55961333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74388338 2.33721262 1 P P1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 1.70393713 0.00000000 2.33721262 1 V V3 1 1.70393713 1.74388338 0.00000000 1 [/CIF]
AsPV2
Pmmm
47
orthorhombic
mmm
6,209.979995
false
[CIF] data_MnCdOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44501282 _cell_length_b 4.44501282 _cell_length_c 4.44501282 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCdOs2 _chemical_formula_sum 'Mn1 Cd1 Os2' _cell_volume 62.10178121 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.71464806 4.71464807 4.71464807 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 1.57154935 1.57154935 1.57154936 1 Os Os3 1 3.14309871 3.14309871 3.14309871 1 [/CIF]
CdMnOs2
F-43m
216
cubic
-43m
14,647.861987
false
[CIF] data_Zn2GaB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32058138 _cell_length_b 4.32058138 _cell_length_c 4.32058138 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2GaB _chemical_formula_sum 'Zn2 Ga1 B1' _cell_volume 57.03107661 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 4.58266859 4.58266859 4.58266859 1 Zn Zn2 1 3.05511239 3.05511239 3.05511239 1 Zn Zn3 1 1.52755620 1.52755620 1.52755620 1 [/CIF]
BGaZn2
F-43m
216
cubic
-43m
6,152.118501
false
[CIF] data_SrSm2Er _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89920944 _cell_length_b 5.89920944 _cell_length_c 5.89920944 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSm2Er _chemical_formula_sum 'Sr1 Sm2 Er1' _cell_volume 145.16651413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 4.17137100 4.17137100 4.17137100 1 Sm Sm1 1 2.08568550 2.08568550 2.08568550 1 Sm Sm2 1 6.25705650 6.25705650 6.25705650 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ErSm2Sr
Fm-3m
225
cubic
m-3m
6,355.41778
false
[CIF] data_Ga2FeRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98851642 _cell_length_b 4.98851642 _cell_length_c 2.74196086 _cell_angle_alpha 104.05429434 _cell_angle_beta 104.05429434 _cell_angle_gamma 113.83463396 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2FeRe _chemical_formula_sum 'Ga2 Fe1 Re1' _cell_volume 55.89817986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 0.75155573 2.08989837 1.22783155 1 Ga Ga2 1 0.75155573 -2.08989837 1.22783155 1 Re Re3 1 2.72297543 -0.00000000 0.00000000 1 [/CIF]
FeGa2Re
C2/m
12
monoclinic
2/m
11,332.968881
false
[CIF] data_ScBiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71624621 _cell_length_b 5.71624621 _cell_length_c 10.03607209 _cell_angle_alpha 105.89458428 _cell_angle_beta 105.89458428 _cell_angle_gamma 60.86523438 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBiO3 _chemical_formula_sum 'Sc4 Bi4 O12' _cell_volume 271.60880588 _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 Bi Bi0 1 4.24597486 -1.11547932 6.00337919 1 Bi Bi1 1 2.42365775 1.11547932 3.51297364 1 Bi Bi2 1 5.83985155 1.11547932 1.24520278 1 Bi Bi3 1 0.82978106 -1.11547932 8.27115006 1 O O4 1 1.32183628 -0.16396314 6.34303534 1 O O5 1 6.27572587 -0.19861127 6.01157287 1 O O6 1 3.85330048 1.07412114 5.51009429 1 O O7 1 2.81633212 -1.07412114 4.00625855 1 O O8 1 0.39390674 0.19861127 3.50477996 1 O O9 1 5.34779633 0.16396314 3.17331750 1 O O10 1 2.91571297 0.16396314 1.58485892 1 O O11 1 7.86960256 0.19861127 1.25339645 1 O O12 1 5.44717718 -1.07412114 0.75191787 1 O O13 1 1.22245543 1.07412114 8.76443496 1 O O14 1 -1.19996995 -0.19861127 8.26295638 1 O O15 1 3.75391963 -0.16396314 7.93149391 1 Sc Sc16 1 2.53787796 1.42845790 7.13726463 1 Sc Sc17 1 0.87046981 -1.44770992 4.75817642 1 Sc Sc18 1 4.13175465 -1.42845790 2.37908821 1 Sc Sc19 1 2.46434650 1.44770992 0.00000000 1 [/CIF]
Bi4O12Sc4
C2/c
15
monoclinic
2/m
7,383.767269
false
[CIF] data_CaYTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26434806 _cell_length_b 7.26434806 _cell_length_c 7.26434806 _cell_angle_alpha 150.10693932 _cell_angle_beta 150.10693932 _cell_angle_gamma 42.78445035 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYTl _chemical_formula_sum 'Ca1 Y1 Tl1' _cell_volume 94.97523698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 13.27603695 1 Tl Tl1 1 0.00000000 -0.00000000 4.45010675 1 Y Y2 1 0.00000000 0.00000000 9.32934864 1 [/CIF]
CaTlY
I4mm
107
tetragonal
4mm
5,828.563252
false
[CIF] data_LaAgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83164562 _cell_length_b 4.83164562 _cell_length_c 4.83164562 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAgW2 _chemical_formula_sum 'La1 Ag1 W2' _cell_volume 79.75725912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 5.12473407 5.12473407 5.12473407 1 W W2 1 3.41648938 3.41648938 3.41648938 1 W W3 1 1.70824469 1.70824469 1.70824469 1 [/CIF]
AgLaW2
F-43m
216
cubic
-43m
12,792.870956
false
[CIF] data_Ca2CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92442105 _cell_length_b 4.92442105 _cell_length_c 4.92442105 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CuNi _chemical_formula_sum 'Ca2 Cu1 Ni1' _cell_volume 84.44045022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.22313728 5.22313728 5.22313728 1 Ca Ca1 1 1.74104576 1.74104576 1.74104576 1 Cu Cu2 1 3.48209152 3.48209152 3.48209152 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca2CuNi
Fm-3m
225
cubic
m-3m
3,980.147758
false
[CIF] data_MgInWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71310143 _cell_length_b 4.71310143 _cell_length_c 4.71310143 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInWAu _chemical_formula_sum 'Mg1 In1 W1 Au1' _cell_volume 74.02959276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 4.99899897 4.99899897 4.99899897 1 In In1 1 3.33266598 3.33266598 3.33266598 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.66633299 1.66633299 1.66633299 1 [/CIF]
AuInMgW
F-43m
216
cubic
-43m
11,662.408627
false
[CIF] data_BaBiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54681750 _cell_length_b 5.54681750 _cell_length_c 5.54681750 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBiSe2 _chemical_formula_sum 'Ba1 Bi1 Se2' _cell_volume 120.67481285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.92219227 3.92219227 3.92219227 1 Bi Bi1 1 5.88328841 5.88328841 5.88328841 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 1.96109613 1.96109613 1.96109614 1 [/CIF]
BaBiSe2
F-43m
216
cubic
-43m
6,938.393161
false
[CIF] data_MnCrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78069268 _cell_length_b 3.78069268 _cell_length_c 3.78069268 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCrO3 _chemical_formula_sum 'Mn1 Cr1 O3' _cell_volume 54.03984931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 1.89034634 1.89034634 1.89034634 1 O O2 1 0.00000000 1.89034634 1.89034634 1 O O3 1 1.89034634 0.00000000 1.89034634 1 O O4 1 1.89034634 1.89034634 0.00000000 1 [/CIF]
CrMnO3
Pm-3m
221
cubic
m-3m
4,760.768486
false
[CIF] data_Li2CdSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79048076 _cell_length_b 4.79048076 _cell_length_c 4.79048076 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CdSe _chemical_formula_sum 'Li2 Cd1 Se1' _cell_volume 77.73602022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.38738143 3.38738143 3.38738143 1 Li Li1 1 5.08107215 5.08107215 5.08107215 1 Li Li2 1 1.69369072 1.69369072 1.69369072 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdLi2Se
Fm-3m
225
cubic
m-3m
4,384.461979
false
[CIF] data_TaVW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45255053 _cell_length_b 4.45255053 _cell_length_c 2.79382883 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaVW _chemical_formula_sum 'Ta1 V1 W1' _cell_volume 47.96761653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.57068126 2.78672803 1 V V1 1 0.00000000 0.00000000 0.96872927 1 W W2 1 2.22627524 1.28534064 1.83220035 1 [/CIF]
TaVW
P3m1
156
trigonal
3m
14,391.686044
false
[CIF] data_In2CuRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53910320 _cell_length_b 3.53910320 _cell_length_c 5.78757270 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2CuRe _chemical_formula_sum 'In2 Cu1 Re1' _cell_volume 72.49080341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.26841138 1 In In1 1 1.76955160 1.76955160 5.64440245 1 In In2 1 0.00000000 0.00000000 1.64952946 1 Re Re3 1 1.76955160 1.76955160 2.90658852 1 [/CIF]
CuIn2Re
P4mm
99
tetragonal
4mm
10,981.312458
false
[CIF] data_YBi2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53171834 _cell_length_b 3.53171834 _cell_length_c 7.74601394 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBi2Mo _chemical_formula_sum 'Y1 Bi2 Mo1' _cell_volume 96.61629859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76585917 1.76585917 2.20624161 1 Bi Bi1 1 1.76585917 1.76585917 5.53977233 1 Mo Mo2 1 0.00000000 0.00000000 3.87300697 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2MoY
P4/mmm
123
tetragonal
4/mmm
10,360.787139
false
[CIF] data_Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97232443 _cell_length_b 3.97232443 _cell_length_c 3.97232443 _cell_angle_alpha 97.07695720 _cell_angle_beta 97.07695720 _cell_angle_gamma 138.90277625 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga _chemical_formula_sum Ga2 _cell_volume 38.58096056 _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 Ga Ga0 1 -0.00000000 2.63014320 0.69714684 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2
I4_1/amd
141
tetragonal
4/mmm
6,001.808335
false
[CIF] data_Sm _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38523964 _cell_length_b 5.38523964 _cell_length_c 5.52364706 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm _chemical_formula_sum Sm4 _cell_volume 138.72879714 _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 Sm Sm0 1 0.00000000 0.00000000 1.38091177 1 Sm Sm1 1 0.00000000 3.10916956 1.38091177 1 Sm Sm2 1 0.00000000 0.00000000 4.14273530 1 Sm Sm3 1 2.69261982 1.55458478 4.14273530 1 [/CIF]
Sm4
P6_3/mmc
194
hexagonal
6/mmm
7,199.043162
false
[CIF] data_HfTi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70098664 _cell_length_b 4.70098664 _cell_length_c 4.70098664 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi2Hg _chemical_formula_sum 'Hf1 Ti2 Hg1' _cell_volume 73.46019081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 3.32409953 3.32409953 3.32409953 1 Ti Ti2 1 1.66204976 1.66204976 1.66204976 1 Ti Ti3 1 4.98614929 4.98614929 4.98614929 1 [/CIF]
HfHgTi2
Fm-3m
225
cubic
m-3m
10,732.985958
false
[CIF] data_YTcCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49479580 _cell_length_b 4.49479580 _cell_length_c 4.49479580 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTcCl _chemical_formula_sum 'Y1 Tc1 Cl1' _cell_volume 64.21180841 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 1.58915030 1.58915030 1.58915029 1 Y Y2 1 3.17830059 3.17830059 3.17830059 1 [/CIF]
ClTcY
F-43m
216
cubic
-43m
5,773.709648
false
[CIF] data_Sb4PIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97971437 _cell_length_b 5.97971437 _cell_length_c 5.97971437 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb4PIr _chemical_formula_sum 'Sb4 P1 Ir1' _cell_volume 151.19113289 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.34244487 6.34244487 6.34244487 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 5.28851996 5.28851996 3.16807320 1 Sb Sb3 1 5.28851996 3.16807320 5.28851996 1 Sb Sb4 1 3.16807320 5.28851996 5.28851996 1 Sb Sb5 1 3.16807320 3.16807320 3.16807320 1 [/CIF]
IrPSb4
F-43m
216
cubic
-43m
7,800.496656
false
[CIF] data_Fe2RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67864879 _cell_length_b 2.67864879 _cell_length_c 8.48725293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.99400952 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2RhAu _chemical_formula_sum 'Fe2 Rh1 Au1' _cell_volume 57.58168813 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55561327 0.00000000 2.03086162 1 Fe Fe1 1 0.00000000 0.00000000 8.31291627 1 Fe Fe2 1 1.55561327 0.00000000 6.43401916 1 Rh Rh3 1 0.00000000 0.00000000 4.44033527 1 [/CIF]
AuFe2Rh
Cmm2
35
orthorhombic
mm2
11,868.615112
false
[CIF] data_ScMoIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75797728 _cell_length_b 4.75797728 _cell_length_c 2.89533748 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.35740946 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMoIr2 _chemical_formula_sum 'Sc1 Mo1 Ir2' _cell_volume 63.49851894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45879748 1.87922773 1.44766874 1 Ir Ir1 1 1.45879748 -1.87922773 1.44766874 1 Mo Mo2 1 2.91759495 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir2MoSc
Cmmm
65
orthorhombic
mmm
13,738.497019
false
[CIF] data_YMn2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10905319 _cell_length_b 4.10905319 _cell_length_c 3.80454027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMn2P _chemical_formula_sum 'Y1 Mn2 P1' _cell_volume 64.23706823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.05452660 0.00000000 1.90227013 1 Mn Mn1 1 0.00000000 2.05452660 1.90227013 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 2.05452660 2.05452660 0.00000000 1 [/CIF]
Mn2PY
P4/mmm
123
tetragonal
4/mmm
5,939.480874
false
[CIF] data_ZrCu2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69648474 _cell_length_b 4.43353985 _cell_length_c 5.24353886 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.48020516 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCu2W _chemical_formula_sum 'Zr1 Cu2 W1' _cell_volume 62.00100509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52503069 2.21676992 5.17862600 1 Cu Cu1 1 2.17486810 0.00000000 1.39831584 1 W W2 1 1.01259007 2.21676992 2.33132623 1 Zr Zr3 1 0.09559129 0.00000000 4.05725836 1 [/CIF]
Cu2WZr
Pm
6
monoclinic
m
10,770.72457
false
[CIF] data_CaTi2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72321395 _cell_length_b 5.72321395 _cell_length_c 5.42566388 _cell_angle_alpha 102.03402377 _cell_angle_beta 102.03402377 _cell_angle_gamma 31.39336219 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2In _chemical_formula_sum 'Ca1 Ti2 In1' _cell_volume 90.37845637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 4.92226545 -0.00000000 2.64844920 1 Ti Ti2 1 1.68870533 -0.00000000 3.73564761 1 Ti Ti3 1 8.15582557 -0.00000000 1.56125079 1 [/CIF]
CaInTi2
C2/m
12
monoclinic
2/m
4,604.868494
false
[CIF] data_BaNi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13379432 _cell_length_b 3.60205440 _cell_length_c 6.83802023 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNi2Pd _chemical_formula_sum 'Ba1 Ni2 Pd1' _cell_volume 77.18823988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41901011 1 Ni Ni1 1 1.56689716 1.80102720 5.67270021 1 Ni Ni2 1 1.56689716 1.80102720 1.16532002 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaNi2Pd
Pmmm
47
orthorhombic
mmm
7,769.017458
false
[CIF] data_AlZnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39799047 _cell_length_b 4.39799047 _cell_length_c 2.99914748 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.62213829 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnPd2 _chemical_formula_sum 'Al1 Zn1 Pd2' _cell_volume 57.82181005 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.49095764 1.61636176 1.49957374 1 Pd Pd2 1 1.49095764 -1.61636177 1.49957374 1 Zn Zn3 1 2.98191528 -0.00000000 0.00000000 1 [/CIF]
AlPd2Zn
Cmmm
65
orthorhombic
mmm
8,764.842843
false
[CIF] data_CoSbIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89439751 _cell_length_b 2.89439751 _cell_length_c 7.37752455 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSbIr2 _chemical_formula_sum 'Co1 Sb1 Ir2' _cell_volume 61.80548462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.67438184 1 Ir Ir1 1 1.44719876 1.44719876 7.25817125 1 Ir Ir2 1 0.00000000 0.00000000 1.73189905 1 Sb Sb3 1 1.44719876 1.44719876 3.77935931 1 [/CIF]
CoIr2Sb
P4mm
99
tetragonal
4mm
15,183.443949
false
[CIF] data_Ti2CrCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68751629 _cell_length_b 2.68751629 _cell_length_c 7.80487911 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.71634607 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CrCo _chemical_formula_sum 'Ti2 Cr1 Co1' _cell_volume 53.69915298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.90243955 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.58505961 0.00000000 1.99095941 1 Ti Ti3 1 1.58505961 0.00000000 5.81391970 1 [/CIF]
CoCrTi2
Cmmm
65
orthorhombic
mmm
6,390.649683
false
[CIF] data_Na2TlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45148883 _cell_length_b 3.45148883 _cell_length_c 8.51537251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TlCl _chemical_formula_sum 'Na2 Tl1 Cl1' _cell_volume 101.44171798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 1.72574442 1.72574442 1.69831500 1 Na Na2 1 1.72574442 1.72574442 6.81705751 1 Tl Tl3 1 0.00000000 0.00000000 4.25768626 1 [/CIF]
ClNa2Tl
P4/mmm
123
tetragonal
4/mmm
4,678.630994
false
[CIF] data_V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95342897 _cell_length_b 4.67601740 _cell_length_c 2.60759762 _cell_angle_alpha 80.25374204 _cell_angle_beta 68.49279447 _cell_angle_gamma 31.25346350 _symmetry_Int_Tables_number 1 _chemical_formula_structural V _chemical_formula_sum V2 _cell_volume 27.82414198 _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 V V0 1 1.43670552 2.17610721 7.68585398 1 V V1 1 1.43670552 2.17610721 1.21381252 1 [/CIF]
V4
Fmmm
69
orthorhombic
mmm
6,080.356471
false
[CIF] data_Ba2TaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50078692 _cell_length_b 6.50078692 _cell_length_c 6.50078692 _cell_angle_alpha 141.08333535 _cell_angle_beta 141.08333535 _cell_angle_gamma 56.21204281 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TaMo _chemical_formula_sum 'Ba2 Ta1 Mo1' _cell_volume 107.56454031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16555024 2.86709849 1 Ba Ba1 1 2.16555024 -0.00000000 2.86709849 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 5.73419697 1 [/CIF]
Ba2MoTa
I4/mmm
139
tetragonal
4/mmm
8,514.795366
false
[CIF] data_Sr2GaHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60968063 _cell_length_b 5.60968063 _cell_length_c 5.60968063 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GaHg _chemical_formula_sum 'Sr2 Ga1 Hg1' _cell_volume 124.82437851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 3.96664321 3.96664321 3.96664321 1 Sr Sr2 1 5.94996482 5.94996482 5.94996482 1 Sr Sr3 1 1.98332161 1.98332161 1.98332161 1 [/CIF]
GaHgSr2
Fm-3m
225
cubic
m-3m
5,927.414007
false
[CIF] data_NaCd2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63790615 _cell_length_b 4.63790615 _cell_length_c 4.54965028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCd2Sn _chemical_formula_sum 'Na1 Cd2 Sn1' _cell_volume 97.86376669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.31895307 0.00000000 2.27482514 1 Cd Cd1 1 0.00000000 2.31895307 2.27482514 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 2.31895307 2.31895307 0.00000000 1 [/CIF]
Cd2NaSn
P4/mmm
123
tetragonal
4/mmm
6,219.417151
false
[CIF] data_Sc4BPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47270236 _cell_length_b 5.47270236 _cell_length_c 5.47270236 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4BPd _chemical_formula_sum 'Sc4 B1 Pd1' _cell_volume 115.90188238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.93489248 1.93489248 1.93489247 1 Sc Sc2 1 2.89834391 2.89834391 4.84122599 1 Sc Sc3 1 2.89834391 4.84122599 2.89834391 1 Sc Sc4 1 4.84122599 2.89834391 2.89834391 1 Sc Sc5 1 4.84122599 4.84122599 4.84122599 1 [/CIF]
BPdSc4
F-43m
216
cubic
-43m
4,255.934742
false
[CIF] data_Li2TcBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58645317 _cell_length_b 4.58645317 _cell_length_c 4.58645317 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TcBi _chemical_formula_sum 'Li2 Tc1 Bi1' _cell_volume 68.22065635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.86466821 4.86466821 4.86466821 1 Li Li1 1 1.62155607 1.62155607 1.62155607 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 3.24311214 3.24311214 3.24311214 1 [/CIF]
BiLi2Tc
F-43m
216
cubic
-43m
7,832.075493
false
[CIF] data_KPd4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42828746 _cell_length_b 5.42828746 _cell_length_c 5.42828746 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPd4Au _chemical_formula_sum 'K1 Pd4 Au1' _cell_volume 113.10284133 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 5.75756831 5.75756831 5.75756831 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 4.79303119 4.79303119 2.88372655 1 Pd Pd3 1 4.79303119 2.88372655 4.79303119 1 Pd Pd4 1 2.88372655 4.79303119 4.79303119 1 Pd Pd5 1 2.88372655 2.88372655 2.88372655 1 [/CIF]
AuKPd4
F-43m
216
cubic
-43m
9,715.522564
false
[CIF] data_NbOs3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73955188 _cell_length_b 4.73955188 _cell_length_c 4.73955188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbOs3Au _chemical_formula_sum 'Nb1 Os3 Au1' _cell_volume 106.46622231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 2.36977594 0.00000000 2.36977594 1 Os Os1 1 2.36977594 2.36977594 0.00000000 1 Os Os2 1 0.00000000 2.36977594 2.36977594 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 2.36977594 2.36977594 2.36977594 1 [/CIF]
AuNbOs3
Pm-3m
221
cubic
m-3m
13,422.082282
false
[CIF] data_LiTa2Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33681920 _cell_length_b 4.33681920 _cell_length_c 3.09307976 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTa2Mn _chemical_formula_sum 'Li1 Ta2 Mn1' _cell_volume 58.17464638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16840960 2.16840960 0.00000000 1 Ta Ta2 1 2.16840960 0.00000000 1.54653988 1 Ta Ta3 1 0.00000000 2.16840960 1.54653988 1 [/CIF]
LiMnTa2
P4/mmm
123
tetragonal
4/mmm
12,096.246409
false
[CIF] data_HfAgMoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59246412 _cell_length_b 4.59246412 _cell_length_c 4.59246412 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAgMoOs _chemical_formula_sum 'Hf1 Ag1 Mo1 Os1' _cell_volume 68.48923532 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.87104378 4.87104378 4.87104378 1 Hf Hf1 1 3.24736252 3.24736252 3.24736252 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 1.62368126 1.62368126 1.62368126 1 [/CIF]
AgHfMoOs
F-43m
216
cubic
-43m
13,881.577875
false
[CIF] data_MgGeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89953278 _cell_length_b 4.04612209 _cell_length_c 7.16175113 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.57837776 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGeTe2 _chemical_formula_sum 'Mg1 Ge1 Te2' _cell_volume 112.63743863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66393104 0.00000000 3.56944925 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 2.68749628 2.02306104 1.71468275 1 Te Te3 1 0.64036579 2.02306104 5.42421575 1 [/CIF]
GeMgTe2
P2/m
10
monoclinic
2/m
5,191.440224
false
[CIF] data_TePtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46547426 _cell_length_b 4.46547426 _cell_length_c 4.46547426 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePtW _chemical_formula_sum 'Te1 Pt1 W1' _cell_volume 62.96334219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.15756713 3.15756713 3.15756713 1 Te Te1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 4.73635070 4.73635070 4.73635070 1 [/CIF]
PtTeW
F-43m
216
cubic
-43m
13,358.612502
false
[CIF] data_BeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56843076 _cell_length_b 4.56843076 _cell_length_c 4.56843076 _cell_angle_alpha 105.47877266 _cell_angle_beta 105.47877266 _cell_angle_gamma 117.79032803 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeRh2 _chemical_formula_sum 'Be2 Rh4' _cell_volume 72.22116939 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 -0.00000000 3.54011537 1 Be Be1 1 0.00000000 0.00000000 1.18003846 1 Rh Rh2 1 0.91072102 1.85519624 0.00000000 1 Rh Rh3 1 1.85519624 0.91072102 2.36007691 1 Rh Rh4 1 3.67663828 0.91072102 0.00000000 1 Rh Rh5 1 -0.91072102 1.85519624 2.36007691 1 [/CIF]
Be2Rh4
I4/mcm
140
tetragonal
4/mmm
9,878.607315
false
[CIF] data_KFe3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00140222 _cell_length_b 5.00140222 _cell_length_c 5.00140222 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFe3Cl _chemical_formula_sum 'K1 Fe3 Cl1' _cell_volume 125.10519600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.50070111 2.50070111 2.50070111 1 Fe Fe1 1 2.50070111 0.00000000 2.50070111 1 Fe Fe2 1 2.50070111 2.50070111 0.00000000 1 Fe Fe3 1 0.00000000 2.50070111 2.50070111 1 Cl Cl4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClFe3K
Pm-3m
221
cubic
m-3m
3,213.245904
false
[CIF] data_AsPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01205438 _cell_length_b 4.01205438 _cell_length_c 4.01205438 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPt3 _chemical_formula_sum 'As1 Pt3' _cell_volume 64.58035569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 0.00000000 2.00602719 2.00602719 1 Pt Pt2 1 2.00602719 0.00000000 2.00602719 1 Pt Pt3 1 2.00602719 2.00602719 0.00000000 1 [/CIF]
AsPt3
Pm-3m
221
cubic
m-3m
16,974.884109
false
[CIF] data_Zr3Al2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62433239 _cell_length_b 5.62433239 _cell_length_c 4.92235107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Al2Si _chemical_formula_sum 'Zr3 Al2 Si1' _cell_volume 134.84820656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.81216620 1.62360491 0.00000000 1 Al Al1 1 0.00000000 3.24720982 0.00000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 -1.40608310 2.43540737 2.46117554 1 Zr Zr4 1 1.40608310 2.43540737 2.46117554 1 Zr Zr5 1 2.81216620 0.00000000 2.46117554 1 [/CIF]
Al2SiZr3
P6/mmm
191
hexagonal
6/mmm
4,372.234775
false
[CIF] data_Na2ScFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99360188 _cell_length_b 4.99360188 _cell_length_c 4.99360188 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ScFe _chemical_formula_sum 'Na2 Sc1 Fe1' _cell_volume 88.04946996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76550488 1.76550488 1.76550488 1 Na Na1 1 5.29651463 5.29651463 5.29651463 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 3.53100975 3.53100975 3.53100975 1 [/CIF]
FeNa2Sc
F-43m
216
cubic
-43m
2,768.156043
false
[CIF] data_HfTlP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26304301 _cell_length_b 7.26304301 _cell_length_c 7.26304301 _cell_angle_alpha 152.09256984 _cell_angle_beta 150.30102292 _cell_angle_gamma 41.20605444 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTlP2 _chemical_formula_sum 'Hf1 Tl1 P2' _cell_volume 88.65276712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.74176237 1 P P1 1 0.00000000 1.86137807 5.85934403 1 P P2 1 0.00000000 -0.00000000 3.22798215 1 Tl Tl3 1 0.00000000 1.86137807 0.56642824 1 [/CIF]
HfP2Tl
Imm2
44
orthorhombic
mm2
8,331.859004
false
[CIF] data_ZrAsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85854947 _cell_length_b 5.85854947 _cell_length_c 5.85854947 _cell_angle_alpha 148.49851591 _cell_angle_beta 148.49851591 _cell_angle_gamma 45.14999180 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAsW _chemical_formula_sum 'Zr1 As1 W1' _cell_volume 54.72663698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.59622960 1 W W1 1 0.00000000 -0.00000000 3.92791752 1 Zr Zr2 1 0.00000000 0.00000000 7.11447184 1 [/CIF]
AsWZr
I4mm
107
tetragonal
4mm
10,619.413025
false
[CIF] data_YMgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35985069 _cell_length_b 3.35985069 _cell_length_c 9.89484671 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgCl2 _chemical_formula_sum 'Y1 Mg1 Cl2' _cell_volume 111.69893351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.67992535 1.67992535 6.54038503 1 Cl Cl1 1 1.67992535 1.67992535 3.35446168 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 4.94742336 1 [/CIF]
Cl2MgY
P4/mmm
123
tetragonal
4/mmm
2,737.118544
false