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_BaNa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01210266 _cell_length_b 4.01210266 _cell_length_c 7.88624237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.17726960 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNa2Co _chemical_formula_sum 'Ba1 Na2 Co1' _cell_volume 126.91779269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.94312119 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 2.80768970 0.00000000 1.37308778 1 Na Na3 1 2.80768970 0.00000000 6.51315459 1 [/CIF]
BaCoNa2
Cmmm
65
orthorhombic
mmm
3,169.362881
false
[CIF] data_Hg2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24384178 _cell_length_b 7.72398700 _cell_length_c 3.40334794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2Bi _chemical_formula_sum 'Hg4 Bi2' _cell_volume 190.42187684 _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 Bi Bi0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 3.62192089 3.86199350 1.70167397 1 Hg Hg2 1 1.08725125 2.84157557 0.00000000 1 Hg Hg3 1 6.15659053 4.88241143 0.00000000 1 Hg Hg4 1 4.70917214 1.02041793 1.70167397 1 Hg Hg5 1 2.53466964 6.70356907 1.70167397 1 [/CIF]
Bi2Hg4
Pnnm
58
orthorhombic
mmm
10,641.583813
false
[CIF] data_SbBrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97811528 _cell_length_b 4.97811528 _cell_length_c 4.97811528 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbBrCl _chemical_formula_sum 'Sb1 Br1 Cl1' _cell_volume 87.23280748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 1.76002953 1.76002953 1.76002954 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 5.28008860 5.28008860 5.28008860 1 [/CIF]
BrClSb
F-43m
216
cubic
-43m
4,513.69219
false
[CIF] data_BaAlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53262950 _cell_length_b 4.53262950 _cell_length_c 4.68734656 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAlPd _chemical_formula_sum 'Ba1 Al1 Pd1' _cell_volume 83.39848043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.87234168 1 Ba Ba1 1 2.26631475 1.30845743 1.50121911 1 Pd Pd2 1 0.00000000 2.61691486 4.00113234 1 [/CIF]
AlBaPd
P3m1
156
trigonal
3m
5,390.44971
false
[CIF] data_NaSrMgSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66961890 _cell_length_b 5.66961890 _cell_length_c 5.66961890 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrMgSc _chemical_formula_sum 'Na1 Sr1 Mg1 Sc1' _cell_volume 128.86844983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 2.00451299 2.00451299 2.00451298 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 6.01353895 6.01353895 6.01353895 1 Sr Sr3 1 4.00902597 4.00902597 4.00902597 1 [/CIF]
MgNaScSr
F-43m
216
cubic
-43m
2,317.730163
false
[CIF] data_SrScVAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10276970 _cell_length_b 5.10276970 _cell_length_c 5.10276970 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrScVAu _chemical_formula_sum 'Sr1 Sc1 V1 Au1' _cell_volume 93.95132452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.80410153 1.80410153 1.80410153 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.60820306 3.60820306 3.60820306 1 V V3 1 5.41230459 5.41230459 5.41230459 1 [/CIF]
AuScSrV
F-43m
216
cubic
-43m
6,724.849468
false
[CIF] data_MgAlOsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71227292 _cell_length_b 4.71227292 _cell_length_c 4.71227292 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlOsPb _chemical_formula_sum 'Mg1 Al1 Os1 Pb1' _cell_volume 73.99055926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 3.33208014 3.33208014 3.33208014 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 1.66604007 1.66604007 1.66604007 1 Pb Pb3 1 4.99812021 4.99812021 4.99812021 1 [/CIF]
AlMgOsPb
F-43m
216
cubic
-43m
10,070.356943
false
[CIF] data_TaGa4Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35847137 _cell_length_b 5.35847137 _cell_length_c 5.35847137 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGa4Te _chemical_formula_sum 'Ta1 Ga4 Te1' _cell_volume 108.79470157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.72851413 4.72851413 2.84950875 1 Ga Ga1 1 4.72851413 2.84950875 4.72851413 1 Ga Ga2 1 2.84950875 4.72851413 4.72851413 1 Ga Ga3 1 2.84950875 2.84950875 2.84950875 1 Ta Ta4 1 5.68351716 5.68351716 5.68351716 1 Te Te5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga4TaTe
F-43m
216
cubic
-43m
8,966.124783
false
[CIF] data_BaSn2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80226724 _cell_length_b 3.80226724 _cell_length_c 9.42571736 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSn2Bi _chemical_formula_sum 'Ba1 Sn2 Bi1' _cell_volume 136.26982218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.64320018 1 Bi Bi1 1 1.90113362 1.90113362 7.28116109 1 Sn Sn2 1 0.00000000 0.00000000 0.18558351 1 Sn Sn3 1 1.90113362 1.90113362 2.02863126 1 [/CIF]
BaBiSn2
P4mm
99
tetragonal
4mm
7,113.415368
false
[CIF] data_Cd2ReIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25563859 _cell_length_b 5.25563859 _cell_length_c 5.25563859 _cell_angle_alpha 135.97544553 _cell_angle_beta 135.97544553 _cell_angle_gamma 64.01829910 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2ReIr _chemical_formula_sum 'Cd2 Re1 Ir1' _cell_volume 69.17114501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96984099 -0.00000000 2.22829475 1 Cd Cd1 1 0.00000000 1.96984099 2.22829475 1 Ir Ir2 1 0.00000000 -0.00000000 4.45658950 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2IrRe
I4/mmm
139
tetragonal
4/mmm
14,481.667892
false
[CIF] data_GdCoSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16408102 _cell_length_b 9.16408102 _cell_length_c 4.49323000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 152.28317245 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdCoSn2 _chemical_formula_sum 'Gd2 Co2 Sn4' _cell_volume 175.50308505 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 2.19501200 5.65684500 3.36992250 1 Co Co1 1 2.19501200 -5.65684500 1.12330750 1 Gd Gd2 1 2.19501200 1.97446500 3.36992250 1 Gd Gd3 1 2.19501200 -1.97446500 1.12330750 1 Sn Sn4 1 2.19501200 -4.47495500 3.36992250 1 Sn Sn5 1 2.19501200 4.47495500 1.12330750 1 Sn Sn6 1 2.19501200 8.04563500 3.36992250 1 Sn Sn7 1 2.19501200 -8.04563500 1.12330750 1 [/CIF]
Co2Gd2Sn4
Cmcm
63
orthorhombic
mmm
8,583.619209
false
[CIF] data_Na2TaZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85031235 _cell_length_b 4.85031235 _cell_length_c 4.85031235 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TaZn _chemical_formula_sum 'Na2 Ta1 Zn1' _cell_volume 80.68524524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71484438 1.71484438 1.71484438 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 5.14453313 5.14453313 5.14453313 1 Zn Zn3 1 3.42968875 3.42968875 3.42968875 1 [/CIF]
Na2TaZn
F-43m
216
cubic
-43m
6,015.830267
false
[CIF] data_Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77114581 _cell_length_b 2.77114581 _cell_length_c 2.77114581 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re _chemical_formula_sum Re1 _cell_volume 15.04745788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Re
Fm-3m
225
cubic
m-3m
20,548.588133
false
[CIF] data_Ca _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68199504 _cell_length_b 3.68199504 _cell_length_c 3.68199504 _cell_angle_alpha 104.87253597 _cell_angle_beta 104.87253597 _cell_angle_gamma 119.12134838 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca _chemical_formula_sum Ca1 _cell_volume 37.59661030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 [/CIF]
Ca
I4/mmm
139
tetragonal
4/mmm
1,770.135238
false
[CIF] data_BaYCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08643668 _cell_length_b 4.08643668 _cell_length_c 6.96279244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYCo _chemical_formula_sum 'Ba1 Y1 Co1' _cell_volume 100.69400835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04321836 1.17965265 0.62324742 1 Co Co1 1 0.00000000 0.00000000 2.52499123 1 Y Y2 1 0.00000002 2.35930531 3.81455386 1 [/CIF]
BaCoY
P3m1
156
trigonal
3m
4,702.656754
false
[CIF] data_HfBW4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27422415 _cell_length_b 5.27422415 _cell_length_c 5.27422415 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBW4 _chemical_formula_sum 'Hf1 B1 W4' _cell_volume 103.74346530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 1.86471983 1.86471983 1.86471983 1 W W2 1 2.79157089 2.79157089 4.66730843 1 W W3 1 2.79157089 4.66730843 2.79157089 1 W W4 1 4.66730843 2.79157089 2.79157089 1 W W5 1 4.66730843 4.66730843 4.66730843 1 [/CIF]
BHfW4
F-43m
216
cubic
-43m
14,800.312573
false
[CIF] data_LiLaTa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83100081 _cell_length_b 4.83100081 _cell_length_c 4.83100081 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLaTa2 _chemical_formula_sum 'Li1 La1 Ta2' _cell_volume 79.72533119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41603343 3.41603343 3.41603343 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 5.12405015 5.12405015 5.12405015 1 Ta Ta3 1 1.70801671 1.70801671 1.70801671 1 [/CIF]
LaLiTa2
Fm-3m
225
cubic
m-3m
10,575.381702
false
[CIF] data_SrPPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00365564 _cell_length_b 5.00365564 _cell_length_c 5.36267981 _cell_angle_alpha 107.15576539 _cell_angle_beta 107.15576539 _cell_angle_gamma 44.13157672 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPPt2 _chemical_formula_sum 'Sr1 P1 Pt2' _cell_volume 88.62671256 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.22306065 -0.00000000 4.63158453 1 Pt Pt1 1 9.12810711 0.00000000 0.06456015 1 Pt Pt2 1 6.42903693 -0.00000000 0.38201537 1 Sr Sr3 1 3.84528167 -0.00000000 2.54753440 1 [/CIF]
PPt2Sr
Cm
8
monoclinic
m
9,532.326733
false
[CIF] data_HfSb2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85465100 _cell_length_b 4.85465100 _cell_length_c 4.85465100 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSb2Mo _chemical_formula_sum 'Hf1 Sb2 Mo1' _cell_volume 80.90196001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 3.43275664 3.43275664 3.43275664 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 1.71637832 1.71637832 1.71637832 1 Sb Sb3 1 5.14913496 5.14913496 5.14913496 1 [/CIF]
HfMoSb2
Fm-3m
225
cubic
m-3m
10,631.505881
false
[CIF] data_InCu2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88405535 _cell_length_b 3.46403117 _cell_length_c 5.62026709 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCu2Ni _chemical_formula_sum 'In1 Cu2 Ni1' _cell_volume 56.14904022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.44202768 1.73201558 0.00617909 1 Cu Cu1 1 0.00000000 0.00000000 1.22225382 1 In In2 1 1.44202768 1.73201558 2.86699536 1 Ni Ni3 1 0.00000000 0.00000000 4.33497242 1 [/CIF]
Cu2InNi
Pmm2
25
orthorhombic
mm2
8,889.977233
false
[CIF] data_ZrTiBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02403274 _cell_length_b 6.02403274 _cell_length_c 6.02403274 _cell_angle_alpha 148.55583778 _cell_angle_beta 132.80130713 _cell_angle_gamma 57.81823052 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiBr2 _chemical_formula_sum 'Zr1 Ti1 Br2' _cell_volume 83.03731984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.39671241 1 Br Br1 1 1.63234080 0.00000000 2.90363083 1 Ti Ti2 1 0.00000000 -0.00000000 5.04010145 1 Zr Zr3 1 -0.00000000 2.41165271 2.75301027 1 [/CIF]
Br2TiZr
Imm2
44
orthorhombic
mm2
5,977.233699
false
[CIF] data_Cr3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84864041 _cell_length_b 5.84864041 _cell_length_c 6.17735448 _cell_angle_alpha 118.67871487 _cell_angle_beta 118.67871487 _cell_angle_gamma 89.01165258 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3O4 _chemical_formula_sum 'Cr6 O8' _cell_volume 156.28723266 _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 Cr Cr0 1 0.00719619 2.04989521 2.28480048 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 0.00719619 -2.04989521 2.28480048 1 Cr Cr3 1 2.08556426 -2.04989521 0.00000000 1 Cr Cr4 1 -2.07836807 0.00000000 2.28480048 1 Cr Cr5 1 2.08556426 2.04989521 0.00000000 1 O O6 1 6.34451391 -0.00718283 0.24437312 1 O O7 1 4.26614584 0.00718283 2.52917360 1 O O8 1 -0.08062494 -0.00718283 2.04042736 1 O O9 1 -2.15899301 0.00718283 4.32522784 1 O O10 1 4.15064607 2.10954716 0.21913978 1 O O11 1 2.11324290 2.10954716 2.06566070 1 O O12 1 2.07227800 -2.10954716 2.50394027 1 O O13 1 0.03487482 -2.10954716 4.35046118 1 [/CIF]
Cr6O8
C2/c
15
monoclinic
2/m
4,674.664397
false
[CIF] data_Sc2VRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39161426 _cell_length_b 5.39161426 _cell_length_c 2.81743313 _cell_angle_alpha 99.18274182 _cell_angle_beta 99.18274182 _cell_angle_gamma 117.23124921 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2VRe _chemical_formula_sum 'Sc2 V1 Re1' _cell_volume 69.32057459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.80782788 0.00000000 0.00000000 1 Sc Sc1 1 0.97223499 -2.30139126 1.34094580 1 Sc Sc2 1 0.97223499 2.30139126 1.34094580 1 V V3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
ReSc2V
C2/m
12
monoclinic
2/m
7,834.563524
false
[CIF] data_HfAlTlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87453048 _cell_length_b 4.87453048 _cell_length_c 4.87453048 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlTlZn _chemical_formula_sum 'Hf1 Al1 Tl1 Zn1' _cell_volume 81.89990050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 1.72340678 1.72340678 1.72340678 1 Tl Tl2 1 5.17022034 5.17022034 5.17022034 1 Zn Zn3 1 3.44681356 3.44681356 3.44681356 1 [/CIF]
AlHfTlZn
F-43m
216
cubic
-43m
9,635.494189
false
[CIF] data_LaHg2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63757473 _cell_length_b 3.63757473 _cell_length_c 7.39742436 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.07076687 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHg2Au _chemical_formula_sum 'La1 Hg2 Au1' _cell_volume 97.81842758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.69871218 1 Hg Hg1 1 2.52525532 0.00000000 5.27289281 1 Hg Hg2 1 2.52525532 0.00000000 2.12453155 1 La La3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuHg2La
Cmmm
65
orthorhombic
mmm
12,511.995287
false
[CIF] data_SrCdAs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81334911 _cell_length_b 5.81334911 _cell_length_c 5.81334911 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCdAs4 _chemical_formula_sum 'Sr1 Cd1 As4' _cell_volume 138.91982149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.09309729 5.09309729 3.12821987 1 As As1 1 5.09309729 3.12821987 5.09309729 1 As As2 1 3.12821987 5.09309729 5.09309729 1 As As3 1 3.12821987 3.12821987 3.12821987 1 Cd Cd4 1 6.16598787 6.16598787 6.16598787 1 Sr Sr5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As4CdSr
F-43m
216
cubic
-43m
5,973.231581
false
[CIF] data_Li2VZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26196077 _cell_length_b 4.26196077 _cell_length_c 3.03040681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VZn _chemical_formula_sum 'Li2 V1 Zn1' _cell_volume 55.04524753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13098038 0.00000000 1.51520341 1 Li Li1 1 0.00000000 2.13098038 1.51520341 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 2.13098038 2.13098038 0.00000000 1 [/CIF]
Li2VZn
P4/mmm
123
tetragonal
4/mmm
3,927.823165
false
[CIF] data_TiFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95054434 _cell_length_b 2.95054434 _cell_length_c 2.95054434 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFe _chemical_formula_sum 'Ti1 Fe1' _cell_volume 25.68658898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47527217 1.47527217 1.47527217 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeTi
Pm-3m
221
cubic
m-3m
6,704.581438
false
[CIF] data_Ba2SrV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13400070 _cell_length_b 4.13400070 _cell_length_c 10.70993820 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2SrV _chemical_formula_sum 'Ba2 Sr1 V1' _cell_volume 183.03243459 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06700035 2.06700035 2.04529018 1 Ba Ba1 1 2.06700035 2.06700035 8.66464802 1 Sr Sr2 1 0.00000000 0.00000000 5.35496910 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2SrV
P4/mmm
123
tetragonal
4/mmm
3,748.846385
false
[CIF] data_LiCdGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51033383 _cell_length_b 4.51033383 _cell_length_c 4.51033383 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdGaPt _chemical_formula_sum 'Li1 Cd1 Ga1 Pt1' _cell_volume 64.88003343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.78393146 4.78393146 4.78393146 1 Ga Ga1 1 1.59464382 1.59464382 1.59464382 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 3.18928764 3.18928764 3.18928764 1 [/CIF]
CdGaLiPt
F-43m
216
cubic
-43m
9,832.162432
false
[CIF] data_GaBi2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86948812 _cell_length_b 3.86948812 _cell_length_c 8.54864709 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBi2Br _chemical_formula_sum 'Ga1 Bi2 Br1' _cell_volume 127.99836519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.93474406 1.93474406 0.15359406 1 Bi Bi1 1 0.00000000 0.00000000 1.84746300 1 Br Br2 1 1.93474406 1.93474406 4.73503202 1 Ga Ga3 1 0.00000000 0.00000000 6.08688156 1 [/CIF]
Bi2BrGa
P4mm
99
tetragonal
4mm
7,363.432655
false
[CIF] data_NbVC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51910400 _cell_length_b 5.51910400 _cell_length_c 5.51910400 _cell_angle_alpha 150.44350708 _cell_angle_beta 149.69122478 _cell_angle_gamma 42.84567303 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbVC2 _chemical_formula_sum 'Nb1 V1 C2' _cell_volume 41.74341152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 -0.00000000 1.44280891 4.57578639 1 C C1 1 0.00000000 -0.00000000 2.18496341 1 Nb Nb2 1 -0.00000000 1.44280891 0.47845061 1 V V3 1 -0.00000000 0.00000000 8.17417209 1 [/CIF]
C2NbV
Imm2
44
orthorhombic
mm2
6,677.784287
false
[CIF] data_TaTiGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54403347 _cell_length_b 4.54403347 _cell_length_c 4.54403347 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTiGaPt _chemical_formula_sum 'Ta1 Ti1 Ga1 Pt1' _cell_volume 66.34520903 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60655844 1.60655844 1.60655844 1 Pt Pt1 1 4.81967532 4.81967532 4.81967532 1 Ta Ta2 1 3.21311688 3.21311688 3.21311688 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaPtTaTi
F-43m
216
cubic
-43m
12,354.749165
false
[CIF] data_KBa2Li _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41041853 _cell_length_b 4.41041853 _cell_length_c 11.29999299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa2Li _chemical_formula_sum 'K1 Ba2 Li1' _cell_volume 219.80510883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.20520927 2.20520927 10.75554193 1 Ba Ba1 1 0.00000000 0.00000000 2.74240490 1 K K2 1 2.20520927 2.20520927 6.20153265 1 Li Li3 1 0.00000000 0.00000000 8.55050288 1 [/CIF]
Ba2KLi
P4mm
99
tetragonal
4mm
2,422.708716
false
[CIF] data_AlCo2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47767008 _cell_length_b 4.47767008 _cell_length_c 2.75498154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.07793384 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCo2Ag _chemical_formula_sum 'Al1 Co2 Ag1' _cell_volume 52.80051369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.66097162 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 1.33048581 1.80060819 1.37749077 1 Co Co3 1 1.33048581 -1.80060819 1.37749077 1 [/CIF]
AgAlCo2
Cmmm
65
orthorhombic
mmm
7,947.820324
false
[CIF] data_RhAuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87834564 _cell_length_b 4.87834564 _cell_length_c 4.87834564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhAuSe3 _chemical_formula_sum 'Rh1 Au1 Se3' _cell_volume 116.09611929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 2.43917282 2.43917282 2.43917282 1 Se Se2 1 0.00000000 2.43917282 0.00000000 1 Se Se3 1 0.00000000 0.00000000 2.43917282 1 Se Se4 1 2.43917282 0.00000000 0.00000000 1 [/CIF]
AuRhSe3
Pm-3m
221
cubic
m-3m
7,677.240076
false
[CIF] data_Hf2HgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22551675 _cell_length_b 3.27236598 _cell_length_c 7.21247282 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.47578104 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2HgRu _chemical_formula_sum 'Hf2 Hg1 Ru1' _cell_volume 76.05710447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.49983835 1.63618299 1.60724236 1 Hf Hf1 1 1.41412059 1.63618299 5.59849812 1 Hg Hg2 1 -0.15577890 0.00000000 3.60287024 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2HgRu
P2/m
10
monoclinic
2/m
14,379.951202
false
[CIF] data_TiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12442516 _cell_length_b 4.12442516 _cell_length_c 4.12442516 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAu _chemical_formula_sum 'Ti1 Au1' _cell_volume 49.61069202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45820450 1.45820450 1.45820450 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuTi
F-43m
216
cubic
-43m
8,194.921087
false
[CIF] data_CrCoRuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40948416 _cell_length_b 4.40948416 _cell_length_c 4.40948416 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCoRuPb _chemical_formula_sum 'Cr1 Co1 Ru1 Pb1' _cell_volume 60.62452687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.55898808 1.55898808 1.55898808 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 3.11797615 3.11797615 3.11797615 1 Ru Ru3 1 4.67696422 4.67696422 4.67696422 1 [/CIF]
CoCrPbRu
F-43m
216
cubic
-43m
11,482.098781
false
[CIF] data_Cs2KCrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25842479 _cell_length_b 6.25842479 _cell_length_c 6.25842479 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2KCrF6 _chemical_formula_sum 'Cs2 K1 Cr1 F6' _cell_volume 173.33254556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 4.42537461 4.42537461 4.42537461 1 Cs Cs1 1 6.63806192 6.63806192 6.63806192 1 Cs Cs2 1 2.21268731 2.21268731 2.21268731 1 F F3 1 6.34961989 4.42537461 4.42537461 1 F F4 1 4.42537461 6.34961989 4.42537461 1 F F5 1 4.42537461 4.42537461 2.50112933 1 F F6 1 4.42537461 2.50112933 4.42537461 1 F F7 1 2.50112933 4.42537461 4.42537461 1 F F8 1 4.42537461 4.42537461 6.34961989 1 K K9 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrCs2F6K
Fm-3m
225
cubic
m-3m
4,511.217105
false
[CIF] data_Al2MoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98219006 _cell_length_b 3.98219006 _cell_length_c 3.70692987 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2MoRu _chemical_formula_sum 'Al2 Mo1 Ru1' _cell_volume 58.78389215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.99109503 0.00000000 1.85346494 1 Al Al1 1 0.00000000 1.99109503 1.85346494 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 1.99109503 1.99109503 0.00000000 1 [/CIF]
Al2MoRu
P4/mmm
123
tetragonal
4/mmm
7,090.102321
false
[CIF] data_Mn2IrPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57330977 _cell_length_b 4.57330977 _cell_length_c 4.66739055 _cell_angle_alpha 99.75464246 _cell_angle_beta 99.75464246 _cell_angle_gamma 34.25733502 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2IrPt _chemical_formula_sum 'Mn2 Ir1 Pt1' _cell_volume 54.08038700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Mn Mn1 1 6.34362036 0.00000000 1.10314229 1 Mn Mn2 1 1.56981202 0.00000000 3.49030794 1 Pt Pt3 1 3.95671619 -0.00000000 2.29672511 1 [/CIF]
IrMn2Pt
C2/m
12
monoclinic
2/m
15,265.829754
false
[CIF] data_Ge5Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65632786 _cell_length_b 5.65632786 _cell_length_c 4.62440425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge5Cl _chemical_formula_sum 'Ge5 Cl1' _cell_volume 128.13140042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 2.82816393 1.63284121 0.00000000 1 Ge Ge2 1 0.00000000 3.26568241 0.00000000 1 Ge Ge3 1 -1.41408197 2.44926181 2.31220213 1 Ge Ge4 1 1.41408197 2.44926181 2.31220213 1 Ge Ge5 1 2.82816393 0.00000000 2.31220213 1 [/CIF]
ClGe5
P6/mmm
191
hexagonal
6/mmm
5,166.406348
false
[CIF] data_HfZrTlV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83929029 _cell_length_b 4.83929029 _cell_length_c 4.83929029 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrTlV _chemical_formula_sum 'Hf1 Zr1 Tl1 V1' _cell_volume 80.13643636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.13284247 5.13284247 5.13284247 1 Tl Tl1 1 1.71094749 1.71094749 1.71094749 1 V V2 1 0.00000000 -0.00000000 0.00000000 1 Zr Zr3 1 3.42189498 3.42189498 3.42189498 1 [/CIF]
HfTlVZr
F-43m
216
cubic
-43m
10,879.538428
false
[CIF] data_V2RuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54659127 _cell_length_b 4.54659127 _cell_length_c 4.56603447 _cell_angle_alpha 101.81944579 _cell_angle_beta 101.81944579 _cell_angle_gamma 38.63132543 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2RuSe _chemical_formula_sum 'V2 Ru1 Se1' _cell_volume 57.52156912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.80411980 -0.00000000 2.46386484 1 Se Se1 1 6.19567312 -0.00000000 0.84933884 1 V V2 1 0.00726878 -0.00000000 0.23761950 1 V V3 1 1.37838013 -0.00000000 3.13495717 1 [/CIF]
RuSeV2
Cm
8
monoclinic
m
8,138.295895
false
[CIF] data_RbZn3Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60062048 _cell_length_b 6.60062048 _cell_length_c 6.60062048 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbZn3Si _chemical_formula_sum 'Rb1 Zn3 Si1' _cell_volume 287.57709195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.30031024 0.00000000 3.30031024 1 Zn Zn1 1 3.30031024 3.30031024 0.00000000 1 Zn Zn2 1 0.00000000 3.30031024 3.30031024 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 Rb Rb4 1 3.30031024 3.30031024 3.30031024 1 [/CIF]
RbSiZn3
Pm-3m
221
cubic
m-3m
1,788.243354
false
[CIF] data_V2CrCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32993418 _cell_length_b 4.32993418 _cell_length_c 4.32993418 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CrCd _chemical_formula_sum 'V2 Cr1 Cd1' _cell_volume 57.40224614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06172582 3.06172582 3.06172582 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 4.59258873 4.59258873 4.59258873 1 V V3 1 1.53086291 1.53086291 1.53086291 1 [/CIF]
CdCrV2
Fm-3m
225
cubic
m-3m
7,703.271977
false
[CIF] data_TiPd5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51715986 _cell_length_b 7.27874626 _cell_length_c 7.27874626 _cell_angle_alpha 22.62550030 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPd5 _chemical_formula_sum 'Ti1 Pd5' _cell_volume 92.06780198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25857993 -0.00000000 14.25630052 1 Pd Pd1 1 2.25857993 -0.00000000 9.51859569 1 Pd Pd2 1 2.25857993 -0.00000000 4.77021671 1 Pd Pd3 1 0.00000000 -0.00000000 7.84083813 1 Pd Pd4 1 0.00000000 0.00000000 3.24094204 1 Ti Ti5 1 0.00000000 -0.00000000 12.71351032 1 [/CIF]
Pd5Ti
Amm2
38
orthorhombic
mm2
10,460.311207
false
[CIF] data_EuHoTh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73009778 _cell_length_b 5.73009778 _cell_length_c 5.73009778 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuHoTh2 _chemical_formula_sum 'Eu1 Ho1 Th2' _cell_volume 133.03658922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Ho Ho1 1 4.05179100 4.05179100 4.05179100 1 Th Th2 1 6.07768650 6.07768650 6.07768650 1 Th Th3 1 2.02589550 2.02589550 2.02589550 1 [/CIF]
EuHoTh2
Fm-3m
225
cubic
m-3m
9,747.934257
false
[CIF] data_SrTaGaCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70137029 _cell_length_b 4.70137029 _cell_length_c 4.70137029 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaGaCo _chemical_formula_sum 'Sr1 Ta1 Ga1 Co1' _cell_volume 73.47817762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 4.98655622 4.98655622 4.98655622 1 Sr Sr2 1 1.66218541 1.66218541 1.66218541 1 Ta Ta3 1 3.32437081 3.32437081 3.32437081 1 [/CIF]
CoGaSrTa
F-43m
216
cubic
-43m
8,976.897851
false
[CIF] data_TbNd2Nb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40251218 _cell_length_b 5.40251218 _cell_length_c 5.40251218 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbNd2Nb _chemical_formula_sum 'Tb1 Nd2 Nb1' _cell_volume 111.49933236 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 -0.00000000 0.00000000 0.00000000 1 Nd Nd1 1 5.73022950 5.73022950 5.73022950 1 Nd Nd2 1 1.91007650 1.91007650 1.91007650 1 Tb Tb3 1 3.82015300 3.82015300 3.82015300 1 [/CIF]
NbNd2Tb
Fm-3m
225
cubic
m-3m
8,046.822873
false
[CIF] data_Ca3Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67817682 _cell_length_b 5.40388232 _cell_length_c 6.10853587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Mn _chemical_formula_sum 'Ca3 Mn1' _cell_volume 121.41591426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.83908841 0.00000000 0.17558650 1 Ca Ca1 1 0.00000000 0.00000000 2.94125990 1 Ca Ca2 1 0.00000000 2.70194116 5.08723259 1 Mn Mn3 1 1.83908841 2.70194116 1.97681414 1 [/CIF]
Ca3Mn
Pmm2
25
orthorhombic
mm2
2,395.732272
false
[CIF] data_NaGaRe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25748755 _cell_length_b 5.25748755 _cell_length_c 5.25748755 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaRe4 _chemical_formula_sum 'Na1 Ga1 Re4' _cell_volume 102.75897448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.57640765 5.57640765 5.57640765 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 2.78883160 4.64637860 4.64637860 1 Re Re3 1 4.64637860 4.64637860 2.78883160 1 Re Re4 1 4.64637860 2.78883160 4.64637860 1 Re Re5 1 2.78883160 2.78883160 2.78883160 1 [/CIF]
GaNaRe4
F-43m
216
cubic
-43m
13,534.284224
false
[CIF] data_La2AgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29650959 _cell_length_b 4.29650959 _cell_length_c 6.29904558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2AgCl _chemical_formula_sum 'La2 Ag1 Cl1' _cell_volume 116.28034775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14825480 2.14825480 2.40804985 1 Cl Cl1 1 0.00000000 0.00000000 5.48732701 1 La La2 1 2.14825480 2.14825480 5.53174989 1 La La3 1 0.00000000 0.00000000 2.32048720 1 [/CIF]
AgClLa2
P4mm
99
tetragonal
4mm
6,013.96869
false
[CIF] data_CuHgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48959096 _cell_length_b 6.48959096 _cell_length_c 6.48959096 _cell_angle_alpha 155.02513403 _cell_angle_beta 155.02513403 _cell_angle_gamma 35.61127607 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHgW _chemical_formula_sum 'Cu1 Hg1 W1' _cell_volume 48.66401320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07703523 1 Hg Hg1 1 -0.00000000 0.00000000 4.19995005 1 W W2 1 -0.00000000 0.00000000 8.08048483 1 [/CIF]
CuHgW
I4mm
107
tetragonal
4mm
15,286.072806
false
[CIF] data_CoAuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80300638 _cell_length_b 3.80750532 _cell_length_c 6.49174108 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAuBr2 _chemical_formula_sum 'Co1 Au1 Br2' _cell_volume 94.00019677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90375266 3.24587054 1 Br Br1 1 1.90150319 1.90375266 0.00000000 1 Br Br2 1 1.90150319 0.00000000 3.24587054 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBr2Co
Pmmm
47
orthorhombic
mmm
7,343.590824
false
[CIF] data_RhSeF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45246078 _cell_length_b 4.45246078 _cell_length_c 4.45246078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhSeF3 _chemical_formula_sum 'Rh1 Se1 F3' _cell_volume 88.26739464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy F F0 1 2.22623039 0.00000000 0.00000000 1 F F1 1 0.00000000 2.22623039 0.00000000 1 F F2 1 0.00000000 0.00000000 2.22623039 1 Rh Rh3 1 2.22623039 2.22623039 2.22623039 1 Se Se4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
F3RhSe
Pm-3m
221
cubic
m-3m
4,493.590656
false
[CIF] data_Co2AuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91697350 _cell_length_b 4.91697350 _cell_length_c 4.91697350 _cell_angle_alpha 134.60679574 _cell_angle_beta 134.60679574 _cell_angle_gamma 66.14176787 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2AuSe _chemical_formula_sum 'Co2 Au1 Se1' _cell_volume 59.32470787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.89722077 2.06020236 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 1.89722077 -0.00000000 2.06020236 1 Se Se3 1 -0.00000000 0.00000000 4.12040472 1 [/CIF]
AuCo2Se
I-4m2
119
tetragonal
-42m
11,022.533715
false
[CIF] data_FeCoSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92390745 _cell_length_b 3.92390745 _cell_length_c 3.92390745 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCoSi2 _chemical_formula_sum 'Fe1 Co1 Si2' _cell_volume 42.72098625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 2.77462157 2.77462157 2.77462157 1 Fe Fe1 1 -0.00000000 -0.00000000 0.00000000 1 Si Si2 1 4.16193236 4.16193236 4.16193236 1 Si Si3 1 1.38731078 1.38731079 1.38731079 1 [/CIF]
CoFeSi2
Fm-3m
225
cubic
m-3m
6,644.692495
false
[CIF] data_SrCrFePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10383762 _cell_length_b 5.10383762 _cell_length_c 5.10383762 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCrFePb _chemical_formula_sum 'Sr1 Cr1 Fe1 Pb1' _cell_volume 94.01032367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 5.41343729 5.41343729 5.41343729 1 Pb Pb2 1 1.80447910 1.80447910 1.80447909 1 Sr Sr3 1 3.60895819 3.60895819 3.60895819 1 [/CIF]
CrFePbSr
F-43m
216
cubic
-43m
7,112.351719
false
[CIF] data_GaSn2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36275404 _cell_length_b 5.36275404 _cell_length_c 5.36275404 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSn2Bi _chemical_formula_sum 'Ga1 Sn2 Bi1' _cell_volume 109.05576767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.79203975 3.79203975 3.79203975 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.89601988 1.89601988 1.89601988 1 Sn Sn3 1 5.68805963 5.68805963 5.68805963 1 [/CIF]
BiGaSn2
Fm-3m
225
cubic
m-3m
7,858.759672
false
[CIF] data_SnHgOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48279143 _cell_length_b 5.48279143 _cell_length_c 2.98867265 _cell_angle_alpha 105.17557530 _cell_angle_beta 105.17557530 _cell_angle_gamma 114.87981802 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnHgOs2 _chemical_formula_sum 'Sn1 Hg1 Os2' _cell_volume 71.21292832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.95074980 -0.00000000 0.00000000 1 Os Os1 1 0.74851541 -2.31052362 1.30564786 1 Os Os2 1 0.74851541 2.31052362 1.30564786 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgOs2Sn
C2/m
12
monoclinic
2/m
16,316.964415
false
[CIF] data_LiScPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39659452 _cell_length_b 4.39659452 _cell_length_c 4.39659452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScPt _chemical_formula_sum 'Li1 Sc1 Pt1' _cell_volume 60.09443347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 1.55443090 1.55443090 1.55443090 1 Sc Sc2 1 3.10886180 3.10886180 3.10886180 1 [/CIF]
LiPtSc
F-43m
216
cubic
-43m
6,824.616348
false
[CIF] data_Cu3IO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22562158 _cell_length_b 4.22562158 _cell_length_c 4.22562158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3IO _chemical_formula_sum 'Cu3 I1 O1' _cell_volume 75.45218230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.11281079 2.11281079 2.11281079 1 O O1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.00000000 2.11281079 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 2.11281079 1 Cu Cu4 1 2.11281079 0.00000000 0.00000000 1 [/CIF]
Cu3IO
Pm-3m
221
cubic
m-3m
7,340.533946
false
[CIF] data_MnSi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29897801 _cell_length_b 4.29897801 _cell_length_c 4.29897801 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSi2Pd _chemical_formula_sum 'Mn1 Si2 Pd1' _cell_volume 56.17986248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.03983650 3.03983650 3.03983650 1 Pd Pd1 1 1.51991825 1.51991825 1.51991825 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 4.55975475 4.55975475 4.55975475 1 [/CIF]
MnPdSi2
F-43m
216
cubic
-43m
6,429.625517
false
[CIF] data_TaPtW4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25720658 _cell_length_b 5.25720658 _cell_length_c 5.25720658 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPtW4 _chemical_formula_sum 'Ta1 Pt1 W4' _cell_volume 102.74250012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.57610963 5.57610963 5.57610963 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 4.65427668 4.65427668 2.78053616 1 W W3 1 4.65427668 2.78053616 4.65427668 1 W W4 1 2.78053616 4.65427668 4.65427668 1 W W5 1 2.78053616 2.78053616 2.78053616 1 [/CIF]
PtTaW4
F-43m
216
cubic
-43m
17,962.47544
false
[CIF] data_MgScNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47162662 _cell_length_b 8.47162662 _cell_length_c 8.47162662 _cell_angle_alpha 20.69143311 _cell_angle_beta 20.69143311 _cell_angle_gamma 20.69143311 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScNi2 _chemical_formula_sum 'Mg1 Sc1 Ni2' _cell_volume 66.45035673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 -0.00000000 0.00000000 6.53868135 1 Ni Ni1 1 -0.00000000 -0.00000000 0.20464713 1 Ni Ni2 1 0.00000000 0.00000000 18.50917169 1 Sc Sc3 1 -0.00000000 0.00000000 12.04114339 1 [/CIF]
MgNi2Sc
R3m
160
trigonal
3m
4,664.170859
false
[CIF] data_CrRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74197665 _cell_length_b 4.74197665 _cell_length_c 4.74197665 _cell_angle_alpha 133.20544451 _cell_angle_beta 130.35244141 _cell_angle_gamma 70.60347451 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRuPt2 _chemical_formula_sum 'Cr1 Ru1 Pt2' _cell_volume 58.03220635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.64307737 1 Pt Pt1 1 0.00000000 1.99081836 3.83608554 1 Pt Pt2 1 -0.00000000 -0.00000000 1.97994413 1 Ru Ru3 1 0.00000000 1.99081836 0.15095997 1 [/CIF]
CrPt2Ru
Imm2
44
orthorhombic
mm2
15,544.152155
false
[CIF] data_NbHgIrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56440193 _cell_length_b 4.56440193 _cell_length_c 4.56440193 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbHgIrRh _chemical_formula_sum 'Nb1 Hg1 Ir1 Rh1' _cell_volume 67.24138411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 4.84127934 4.84127934 4.84127934 1 Ir Ir1 1 3.22751956 3.22751956 3.22751956 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.61375978 1.61375978 1.61375978 1 [/CIF]
HgIrNbRh
F-43m
216
cubic
-43m
14,536.057794
false
[CIF] data_Tc2GeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82924165 _cell_length_b 4.82924165 _cell_length_c 2.82288246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 116.32319448 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2GeIr _chemical_formula_sum 'Tc2 Ge1 Ir1' _cell_volume 59.00753258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 2.54754725 -0.00000000 0.00000000 1 Tc Tc2 1 1.27377363 -2.05131530 1.41144123 1 Tc Tc3 1 1.27377363 2.05131530 1.41144123 1 [/CIF]
GeIrTc2
Cmmm
65
orthorhombic
mmm
13,020.04423
false
[CIF] data_CuC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88866955 _cell_length_b 2.88866955 _cell_length_c 4.43616901 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuC _chemical_formula_sum 'Cu2 C2' _cell_volume 37.01722090 _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 C C0 1 1.44433477 0.00000000 0.96568417 1 C C1 1 0.00000000 1.44433477 3.47048484 1 Cu Cu2 1 1.44433477 0.00000000 3.28467661 1 Cu Cu3 1 0.00000000 1.44433477 1.15149240 1 [/CIF]
C2Cu2
P4/nmm
129
tetragonal
4/mmm
6,778.728876
false
[CIF] data_NaZnSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64886582 _cell_length_b 3.64886582 _cell_length_c 7.44046899 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnSn2 _chemical_formula_sum 'Na1 Zn1 Sn2' _cell_volume 99.06405422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 1.82443291 1.82443291 2.19268300 1 Sn Sn2 1 1.82443291 1.82443291 5.24778599 1 Zn Zn3 1 0.00000000 0.00000000 3.72023450 1 [/CIF]
NaSn2Zn
P4/mmm
123
tetragonal
4/mmm
5,460.978189
false
[CIF] data_BaTlReNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02547660 _cell_length_b 5.02547660 _cell_length_c 5.02547660 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTlReNi _chemical_formula_sum 'Ba1 Tl1 Re1 Ni1' _cell_volume 89.74634418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77677429 1.77677429 1.77677429 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 3.55354858 3.55354858 3.55354858 1 Tl Tl3 1 5.33032287 5.33032287 5.33032287 1 [/CIF]
BaNiReTl
F-43m
216
cubic
-43m
10,853.81241
false
[CIF] data_SmZrNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67595645 _cell_length_b 4.67595645 _cell_length_c 4.67595645 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmZrNi2 _chemical_formula_sum 'Sm1 Zr1 Ni2' _cell_volume 72.29302131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 1.65320026 1.65320026 1.65320026 1 Ni Ni1 1 4.95960077 4.95960077 4.95960077 1 Sm Sm2 1 3.30640052 3.30640051 3.30640051 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ni2SmZr
Fm-3m
225
cubic
m-3m
8,245.402203
false
[CIF] data_YMgTaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79021718 _cell_length_b 4.79021718 _cell_length_c 4.79021718 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgTaTc _chemical_formula_sum 'Y1 Mg1 Ta1 Tc1' _cell_volume 77.72318939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 1.69359752 1.69359752 1.69359752 1 Tc Tc2 1 5.08079257 5.08079258 5.08079258 1 Y Y3 1 3.38719505 3.38719505 3.38719505 1 [/CIF]
MgTaTcY
F-43m
216
cubic
-43m
8,397.74689
false
[CIF] data_CaInIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06243104 _cell_length_b 6.06243104 _cell_length_c 6.06243104 _cell_angle_alpha 148.24704388 _cell_angle_beta 145.59751442 _cell_angle_gamma 47.51368719 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaInIr _chemical_formula_sum 'Ca1 In1 Ir1' _cell_volume 65.99326458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.17256345 1 In In1 1 0.00000000 0.00000000 3.36895814 1 Ir Ir2 1 -0.00000000 -0.00000000 7.55592051 1 [/CIF]
CaInIr
Imm2
44
orthorhombic
mm2
8,734.14432
false
[CIF] data_Y2MnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80553980 _cell_length_b 4.80553980 _cell_length_c 4.80553980 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MnMo _chemical_formula_sum 'Y2 Mn1 Mo1' _cell_volume 78.47142471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 5.09704467 5.09704467 5.09704467 1 Y Y2 1 3.39802978 3.39802978 3.39802978 1 Y Y3 1 1.69901489 1.69901489 1.69901489 1 [/CIF]
MnMoY2
F-43m
216
cubic
-43m
6,955.848898
false
[CIF] data_Mg2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55367227 _cell_length_b 4.55367227 _cell_length_c 2.77435293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Ru _chemical_formula_sum 'Mg2 Ru1' _cell_volume 49.82139469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 2.27683613 1.31453195 0.90193623 1 Mg Mg1 1 0.00000000 2.62906391 1.87241670 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2Ru
P-3m1
164
trigonal
-3m
4,988.842068
false
[CIF] data_ErRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60468502 _cell_length_b 4.60468502 _cell_length_c 4.60468502 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErRuPt2 _chemical_formula_sum 'Er1 Ru1 Pt2' _cell_volume 69.03745687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.25600400 3.25600400 3.25600400 1 Pt Pt1 1 1.62800200 1.62800200 1.62800200 1 Pt Pt2 1 4.88400600 4.88400600 4.88400600 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ErPt2Ru
Fm-3m
225
cubic
m-3m
15,838.648226
false
[CIF] data_SrScPdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83614084 _cell_length_b 4.83614084 _cell_length_c 4.83614084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrScPdRh _chemical_formula_sum 'Sr1 Sc1 Pd1 Rh1' _cell_volume 79.98007763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.12950197 5.12950197 5.12950197 1 Rh Rh1 1 3.41966798 3.41966798 3.41966798 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 1.70983399 1.70983399 1.70983399 1 [/CIF]
PdRhScSr
F-43m
216
cubic
-43m
7,098.525888
false
[CIF] data_YMnBOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33912729 _cell_length_b 4.33912729 _cell_length_c 4.33912729 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMnBOs _chemical_formula_sum 'Y1 Mn1 B1 Os1' _cell_volume 57.76864413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06822633 3.06822633 3.06822633 1 Os Os1 1 1.53411317 1.53411317 1.53411317 1 B B2 1 -0.00000000 -0.00000000 0.00000000 1 Y Y3 1 4.60233950 4.60233950 4.60233950 1 [/CIF]
BMnOsY
F-43m
216
cubic
-43m
9,913.593269
false
[CIF] data_CoBOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74503477 _cell_length_b 3.51862496 _cell_length_c 5.10695221 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.50625746 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoBOs2 _chemical_formula_sum 'Co1 B1 Os2' _cell_volume 47.53133181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61592639 0.00000000 2.77055442 1 Co Co1 1 0.14442804 1.75931248 3.42907011 1 Os Os2 1 -1.21367456 0.00000000 4.83547005 1 Os Os3 1 1.53011200 1.75931248 1.26756940 1 [/CIF]
BCoOs2
Pm
6
monoclinic
m
15,728.186551
false
[CIF] data_SrTl2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04797016 _cell_length_b 4.04797016 _cell_length_c 7.77543854 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.63306010 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTl2Pb _chemical_formula_sum 'Sr1 Tl2 Pb1' _cell_volume 126.99250494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 3.88771927 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 2.74431172 0.00000000 2.13101638 1 Tl Tl3 1 2.74431172 0.00000000 5.64442216 1 [/CIF]
PbSrTl2
Cmmm
65
orthorhombic
mmm
9,200.015675
false
[CIF] data_Sr2MnTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51179012 _cell_length_b 5.51179012 _cell_length_c 5.51179012 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnTl _chemical_formula_sum 'Sr2 Mn1 Tl1' _cell_volume 118.40308498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 3.89742417 3.89742417 3.89742417 1 Sr Sr2 1 5.84613626 5.84613626 5.84613626 1 Tl Tl3 1 1.94871209 1.94871209 1.94871209 1 [/CIF]
MnSr2Tl
F-43m
216
cubic
-43m
6,094.487237
false
[CIF] data_CdGe2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29565206 _cell_length_b 4.29565206 _cell_length_c 4.30553280 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdGe2Au _chemical_formula_sum 'Cd1 Ge2 Au1' _cell_volume 79.44838916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14782603 2.14782603 0.00000000 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 0.00000000 2.14782603 2.15276640 1 Ge Ge3 1 2.14782603 0.00000000 2.15276640 1 [/CIF]
AuCdGe2
P4/mmm
123
tetragonal
4/mmm
9,502.730807
false
[CIF] data_BaSbOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90472220 _cell_length_b 5.90472220 _cell_length_c 5.90472220 _cell_angle_alpha 148.94369119 _cell_angle_beta 123.16640334 _cell_angle_gamma 66.18823306 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSbOs2 _chemical_formula_sum 'Ba1 Sb1 Os2' _cell_volume 87.89267046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.94682740 1 Os Os1 1 1.58076416 -0.00000000 2.14445641 1 Os Os2 1 -0.00000000 2.80995154 2.80237099 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaOs2Sb
Immm
71
orthorhombic
mmm
12,082.836633
false
[CIF] data_MgReNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07123372 _cell_length_b 4.07123372 _cell_length_c 4.07123372 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgReNi _chemical_formula_sum 'Mg1 Re1 Ni1' _cell_volume 47.71589853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 4.31819545 4.31819545 4.31819545 1 Re Re2 1 2.87879697 2.87879697 2.87879697 1 [/CIF]
MgNiRe
F-43m
216
cubic
-43m
9,368.493466
false
[CIF] data_Ga2CuSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97633684 _cell_length_b 3.97633684 _cell_length_c 3.94352057 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2CuSi _chemical_formula_sum 'Ga2 Cu1 Si1' _cell_volume 62.35200801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98816842 1.98816842 0.00000000 1 Ga Ga1 1 1.98816842 0.00000000 1.97176029 1 Ga Ga2 1 0.00000000 1.98816842 1.97176029 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuGa2Si
P4/mmm
123
tetragonal
4/mmm
6,153.983302
false
[CIF] data_La2Sn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.98140624 _cell_length_b 17.98140624 _cell_length_c 4.74317000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 164.96114639 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Sn5 _chemical_formula_sum 'La4 Sn10' _cell_volume 397.93290030 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 2.35308900 -10.59641392 2.37158500 1 La La1 1 2.35308900 10.59641392 2.37158500 1 La La2 1 2.35308900 -15.40778946 2.37158500 1 La La3 1 2.35308900 15.40778946 2.37158500 1 Sn Sn4 1 2.35308900 -7.88656570 0.00000000 1 Sn Sn5 1 2.35308900 7.88656570 0.00000000 1 Sn Sn6 1 2.35308900 -4.91837184 2.37158500 1 Sn Sn7 1 2.35308900 4.91837184 2.37158500 1 Sn Sn8 1 2.35308900 -12.90797631 0.00000000 1 Sn Sn9 1 2.35308900 12.90797631 0.00000000 1 Sn Sn10 1 2.35308900 -2.55646664 0.00000000 1 Sn Sn11 1 2.35308900 2.55646664 0.00000000 1 Sn Sn12 1 2.35308900 -0.00000000 2.37158500 1 Sn Sn13 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La4Sn10
Cmmm
65
orthorhombic
mmm
7,272.225447
false
[CIF] data_TiS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06788949 _cell_length_b 7.06788949 _cell_length_c 3.31275165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 153.00229017 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiS _chemical_formula_sum 'Ti2 S2' _cell_volume 75.12440982 _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 S S0 1 1.64982868 5.09239147 0.82818791 1 S S1 1 1.64982868 -5.09239147 2.48456374 1 Ti Ti2 1 1.64982868 2.57407012 0.82818791 1 Ti Ti3 1 1.64982868 -2.57407012 2.48456374 1 [/CIF]
S2Ti2
Cmcm
63
orthorhombic
mmm
3,533.610686
false
[CIF] data_SiAs2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66700575 _cell_length_b 4.66700575 _cell_length_c 3.58410992 _cell_angle_alpha 102.16265305 _cell_angle_beta 102.16265305 _cell_angle_gamma 110.21984223 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiAs2W _chemical_formula_sum 'Si1 As2 W1' _cell_volume 68.10417719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.67470043 -1.91405791 1.66606293 1 As As1 1 0.67470043 1.91405791 1.66606293 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 2.66954526 0.00000000 0.00000000 1 [/CIF]
As2SiW
C2/m
12
monoclinic
2/m
8,820.766716
false
[CIF] data_HfZrB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85389624 _cell_length_b 2.85389624 _cell_length_c 6.68293259 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrB2 _chemical_formula_sum 'Hf1 Zr1 B2' _cell_volume 54.43063978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.42694812 1.42694812 1.70262424 1 B B1 1 1.42694812 1.42694812 4.98030835 1 Hf Hf2 1 0.00000000 0.00000000 3.34146630 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2HfZr
P4/mmm
123
tetragonal
4/mmm
8,887.913342
false
[CIF] data_LaFeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19447701 _cell_length_b 4.19447701 _cell_length_c 4.11612332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaFeIr _chemical_formula_sum 'La1 Fe1 Ir1' _cell_volume 62.71546497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 2.42168243 0.00000000 1 La La2 1 2.09723851 1.21084122 2.05806166 1 [/CIF]
FeIrLa
P-6m2
187
hexagonal
-6m2
10,245.871619
false
[CIF] data_Cd4MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47441998 _cell_length_b 5.47441998 _cell_length_c 5.47441998 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd4MoRh _chemical_formula_sum 'Cd4 Mo1 Rh1' _cell_volume 116.01104477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.90488104 2.90488104 4.83711794 1 Cd Cd1 1 2.90488104 4.83711794 2.90488104 1 Cd Cd2 1 4.83711794 2.90488104 2.90488104 1 Cd Cd3 1 4.83711794 4.83711794 4.83711794 1 Mo Mo4 1 0.00000000 0.00000000 0.00000000 1 Rh Rh5 1 1.93549975 1.93549975 1.93549975 1 [/CIF]
Cd4MoRh
F-43m
216
cubic
-43m
9,282.524452
false
[CIF] data_Si2GeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58590323 _cell_length_b 4.58590323 _cell_length_c 4.58590323 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2GeAs _chemical_formula_sum 'Si2 Ge1 As1' _cell_volume 68.19611901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.24272327 3.24272327 3.24272327 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.62136163 1.62136163 1.62136163 1 Si Si3 1 4.86408491 4.86408491 4.86408491 1 [/CIF]
AsGeSi2
Fm-3m
225
cubic
m-3m
4,960.779974
false
[CIF] data_LuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20437207 _cell_length_b 5.20437207 _cell_length_c 5.20437207 _cell_angle_alpha 39.38042730 _cell_angle_beta 39.38042730 _cell_angle_gamma 39.38042730 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuBr _chemical_formula_sum 'Lu1 Br1' _cell_volume 51.06773162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Lu Lu1 1 0.00000000 -0.00000000 7.19150358 1 [/CIF]
BrLu
R-3m
166
trigonal
-3m
8,287.483169
false
[CIF] data_AlGaSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07495040 _cell_length_b 5.07495040 _cell_length_c 3.59107192 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaSn2 _chemical_formula_sum 'Al1 Ga1 Sn2' _cell_volume 92.48849384 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 2.53747520 2.53747520 0.00000000 1 Sn Sn2 1 2.53747520 0.00000000 1.79553596 1 Sn Sn3 1 0.00000000 2.53747520 1.79553596 1 [/CIF]
AlGaSn2
P4/mmm
123
tetragonal
4/mmm
5,998.874308
false
[CIF] data_Mg2BPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26448065 _cell_length_b 4.26448065 _cell_length_c 5.19136179 _cell_angle_alpha 103.51038346 _cell_angle_beta 103.51038346 _cell_angle_gamma 41.46999213 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2BPt _chemical_formula_sum 'Mg2 B1 Pt1' _cell_volume 60.53820294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.10304180 -0.00000000 3.91210707 1 Mg Mg2 1 5.57666999 0.00000000 1.11467300 1 Pt Pt3 1 3.33985589 0.00000000 2.51339003 1 [/CIF]
BMg2Pt
C2/m
12
monoclinic
2/m
6,980.971925
false
[CIF] data_La2TcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60475781 _cell_length_b 3.60475781 _cell_length_c 7.67113506 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TcSn _chemical_formula_sum 'La2 Tc1 Sn1' _cell_volume 99.68086821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.80237891 1.80237891 7.37963530 1 La La1 1 0.00000000 0.00000000 2.05213119 1 Sn Sn2 1 1.80237891 1.80237891 4.21303386 1 Tc Tc3 1 0.00000000 0.00000000 5.53303737 1 [/CIF]
La2SnTc
P4mm
99
tetragonal
4mm
8,253.09947
false
[CIF] data_MnNiHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00062024 _cell_length_b 3.00062024 _cell_length_c 7.46108903 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.53045383 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNiHg2 _chemical_formula_sum 'Mn1 Ni1 Hg2' _cell_volume 67.15360574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09323289 0.00000000 5.48290916 1 Hg Hg1 1 2.09323289 0.00000000 1.97817987 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 3.73054451 1 [/CIF]
Hg2MnNi
Cmmm
65
orthorhombic
mmm
12,729.986825
false