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_Nb2NiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95771280 _cell_length_b 4.95771280 _cell_length_c 2.82054391 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.11184583 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2NiAu _chemical_formula_sum 'Nb2 Ni1 Au1' _cell_volume 64.22704900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.76830485 0.00000000 0.00000000 1 Nb Nb1 1 1.38415243 -2.05641706 1.41027196 1 Nb Nb2 1 1.38415243 2.05641706 1.41027196 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuNb2Ni
Cmmm
65
orthorhombic
mmm
11,413.924893
false
[CIF] data_KGaSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40801627 _cell_length_b 3.40801627 _cell_length_c 9.79476976 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGaSb2 _chemical_formula_sum 'K1 Ga1 Sb2' _cell_volume 113.76208697 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70400814 1.70400814 4.58686874 1 K K1 1 0.00000000 0.00000000 7.22570136 1 Sb Sb2 1 1.70400814 1.70400814 0.17308984 1 Sb Sb3 1 0.00000000 0.00000000 2.70649470 1 [/CIF]
GaKSb2
P4mm
99
tetragonal
4mm
5,142.983124
false
[CIF] data_LiMgAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28416244 _cell_length_b 5.28416244 _cell_length_c 5.28416244 _cell_angle_alpha 142.79207602 _cell_angle_beta 142.79207602 _cell_angle_gamma 53.63745507 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgAg _chemical_formula_sum 'Li1 Mg1 Ag1' _cell_volume 53.60628789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.34501976 1 Li Li1 1 0.00000000 -0.00000000 3.27372179 1 Mg Mg2 1 0.00000000 0.00000000 6.24441629 1 [/CIF]
AgLiMg
I4mm
107
tetragonal
4mm
4,309.281111
false
[CIF] data_VPb2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36103767 _cell_length_b 5.74305182 _cell_length_c 5.74305182 _cell_angle_alpha 38.51111479 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPb2Au _chemical_formula_sum 'V1 Pb2 Au1' _cell_volume 89.56344068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18051883 0.00000000 3.47984272 1 Pb Pb1 1 0.00000000 0.00000000 9.78989342 1 Pb Pb2 1 2.18051883 -0.00000000 6.55382838 1 V V3 1 0.00000000 0.00000000 1.90194131 1 [/CIF]
AuPb2V
Amm2
38
orthorhombic
mm2
12,279.472893
false
[CIF] data_TlTc2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98696147 _cell_length_b 2.98696147 _cell_length_c 8.28823841 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlTc2As _chemical_formula_sum 'Tl1 Tc2 As1' _cell_volume 73.94715605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.76424098 1 Tc Tc1 1 1.49348073 1.49348073 0.11522665 1 Tc Tc2 1 0.00000000 0.00000000 1.69122756 1 Tl Tl3 1 1.49348073 1.49348073 3.86166242 1 [/CIF]
AsTc2Tl
P4mm
99
tetragonal
4mm
10,714.028211
false
[CIF] data_GaSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17773007 _cell_length_b 3.17773007 _cell_length_c 9.68089130 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 101.76082800 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSb _chemical_formula_sum 'Ga2 Sb2' _cell_volume 95.70511164 _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 2.00496036 1.23269039 1.01017661 1 Ga Ga1 1 2.00496036 -1.23269038 8.67071469 1 Sb Sb2 1 2.00496036 1.23269039 6.40008051 1 Sb Sb3 1 2.00496036 -1.23269038 3.28081079 1 [/CIF]
Ga2Sb2
Cmme
67
orthorhombic
mmm
6,644.681703
false
[CIF] data_AlAgHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47805206 _cell_length_b 4.47805206 _cell_length_c 4.47805206 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAgHg _chemical_formula_sum 'Al1 Ag1 Hg1' _cell_volume 63.49688458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.74969147 4.74969147 4.74969147 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 1.58323049 1.58323049 1.58323049 1 [/CIF]
AgAlHg
F-43m
216
cubic
-43m
8,772.253853
false
[CIF] data_NaTlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96679951 _cell_length_b 3.96679951 _cell_length_c 4.46212605 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTlRu2 _chemical_formula_sum 'Na1 Tl1 Ru2' _cell_volume 70.21377711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 1.98339975 2.23106303 1 Ru Ru2 1 1.98339975 0.00000000 2.23106303 1 Tl Tl3 1 1.98339975 1.98339975 0.00000000 1 [/CIF]
NaRu2Tl
P4/mmm
123
tetragonal
4/mmm
10,157.881552
false
[CIF] data_BeGa2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32950841 _cell_length_b 8.32950841 _cell_length_c 8.32950841 _cell_angle_alpha 20.38577703 _cell_angle_beta 20.38577703 _cell_angle_gamma 20.38577703 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGa2Ag _chemical_formula_sum 'Be1 Ga2 Ag1' _cell_volume 61.36914288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.23063654 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 -0.00000000 -0.00000000 18.12599758 1 Ga Ga3 1 0.00000000 0.00000000 6.33527551 1 [/CIF]
AgBeGa2
R-3m
166
trigonal
-3m
6,935.732692
false
[CIF] data_Si2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43479161 _cell_length_b 6.43479161 _cell_length_c 6.96424530 _cell_angle_alpha 118.46615314 _cell_angle_beta 118.46615314 _cell_angle_gamma 25.07171820 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2Ag _chemical_formula_sum 'Si4 Ag2' _cell_volume 106.63842195 _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 Ag Ag0 1 3.83600772 0.00000000 4.44866432 1 Ag Ag1 1 5.32626787 0.00000000 1.62894240 1 Si Si2 1 7.89573593 0.00000000 4.06606707 1 Si Si3 1 -0.27014985 0.00000000 5.03742026 1 Si Si4 1 9.43242544 -0.00000000 1.04018646 1 Si Si5 1 1.26653967 0.00000000 2.01153965 1 [/CIF]
Ag2Si4
C2/m
12
monoclinic
2/m
5,108.730888
false
[CIF] data_RbBaF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11137260 _cell_length_b 5.11137260 _cell_length_c 5.11137260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBaF3 _chemical_formula_sum 'Rb1 Ba1 F3' _cell_volume 133.54038429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.55568630 2.55568630 2.55568630 1 F F1 1 0.00000000 2.55568630 2.55568630 1 F F2 1 2.55568630 0.00000000 2.55568630 1 F F3 1 2.55568630 2.55568630 0.00000000 1 Rb Rb4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaF3Rb
Pm-3m
221
cubic
m-3m
3,479.114156
false
[CIF] data_YSbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84564968 _cell_length_b 4.84564968 _cell_length_c 4.84564968 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSbPd2 _chemical_formula_sum 'Y1 Sb1 Pd2' _cell_volume 80.45277729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 3.42639175 3.42639175 3.42639175 1 Pd Pd2 1 1.71319587 1.71319587 1.71319587 1 Sb Sb3 1 5.13958762 5.13958762 5.13958762 1 [/CIF]
Pd2SbY
F-43m
216
cubic
-43m
8,741.127809
false
[CIF] data_Ru2AuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42447661 _cell_length_b 5.42447661 _cell_length_c 5.42447661 _cell_angle_alpha 148.63043590 _cell_angle_beta 126.10408528 _cell_angle_gamma 63.69934704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2AuBr _chemical_formula_sum 'Ru2 Au1 Br1' _cell_volume 66.44366038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 4.60774311 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.46647873 -0.00000000 2.11264911 1 Ru Ru3 1 -0.00000000 2.45826972 2.49509400 1 [/CIF]
AuBrRu2
Immm
71
orthorhombic
mmm
11,971.281512
false
[CIF] data_BaCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92189425 _cell_length_b 3.92189425 _cell_length_c 3.92189425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCl _chemical_formula_sum 'Ba1 Cl1' _cell_volume 60.32365383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96094713 1.96094713 1.96094713 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaCl
Pm-3m
221
cubic
m-3m
4,756.608654
false
[CIF] data_HfNb2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80024247 _cell_length_b 4.80024247 _cell_length_c 4.80024247 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Sn _chemical_formula_sum 'Hf1 Nb2 Sn1' _cell_volume 78.21220439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.39428400 3.39428400 3.39428400 1 Nb Nb1 1 1.69714200 1.69714200 1.69714200 1 Nb Nb2 1 5.09142600 5.09142600 5.09142600 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfNb2Sn
Fm-3m
225
cubic
m-3m
10,254.941207
false
[CIF] data_AsRh2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45590329 _cell_length_b 4.13884612 _cell_length_c 6.08597293 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.16702771 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsRh2Cl _chemical_formula_sum 'As1 Rh2 Cl1' _cell_volume 85.93862272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.93376009 2.06942306 2.27078964 1 Cl Cl1 1 -0.33450576 0.00000000 5.10070996 1 Rh Rh2 1 0.21314356 2.06942306 0.51010967 1 Rh Rh3 1 1.91709432 0.00000000 1.13075606 1 [/CIF]
AsClRh2
Pm
6
monoclinic
m
6,109.459571
false
[CIF] data_YTaVIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89066402 _cell_length_b 4.89066402 _cell_length_c 4.89066402 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTaVIn _chemical_formula_sum 'Y1 Ta1 V1 In1' _cell_volume 82.71580234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.45822169 3.45822169 3.45822169 1 Ta Ta1 1 1.72911085 1.72911084 1.72911085 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 5.18733254 5.18733254 5.18733254 1 [/CIF]
InTaVY
F-43m
216
cubic
-43m
8,745.037415
false
[CIF] data_Ag6Pt5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51427354 _cell_length_b 9.51427354 _cell_length_c 7.08894211 _cell_angle_alpha 103.22791303 _cell_angle_beta 103.22791303 _cell_angle_gamma 17.10470286 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag6Pt5 _chemical_formula_sum 'Ag6 Pt5' _cell_volume 183.61383518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 17.14154980 0.00000000 6.88305050 1 Ag Ag1 1 11.81239570 0.00000000 0.64087227 1 Ag Ag2 1 4.84063769 0.00000000 1.29070611 1 Ag Ag3 1 16.67516957 -0.00000000 1.83078363 1 Ag Ag4 1 2.68828681 -0.00000000 3.17927752 1 Ag Ag5 1 0.52183395 0.00000000 5.01610679 1 Pt Pt6 1 9.65960914 0.00000000 2.52462527 1 Pt Pt7 1 14.54991323 0.00000000 3.78945093 1 Pt Pt8 1 7.48990355 0.00000000 4.34786021 1 Pt Pt9 1 12.37405609 -0.00000000 5.70163603 1 Pt Pt10 1 5.30617693 0.00000000 6.17488274 1 [/CIF]
Ag6Pt5
Cm
8
monoclinic
m
14,674.488851
false
[CIF] data_CaB2H3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26054615 _cell_length_b 4.10953863 _cell_length_c 17.32251372 _cell_angle_alpha 84.07269679 _cell_angle_beta 89.65503495 _cell_angle_gamma 68.04793613 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaB2H3 _chemical_formula_sum 'Ca4 B8 H12' _cell_volume 213.99699730 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 3.27166761 0.77140104 3.80835636 1 B B1 1 3.26611163 2.97649397 8.83733333 1 B B2 1 1.64693189 0.84889708 4.58180040 1 B B3 1 3.32469268 3.59585295 17.00661710 1 B B4 1 1.58383368 2.13760577 0.22956953 1 B B5 1 3.25716191 4.88674838 12.62974441 1 B B6 1 1.62521750 4.97966693 13.40770435 1 B B7 1 1.62925915 2.61192856 8.38704113 1 Ca Ca8 1 1.62737926 4.64795783 10.58035755 1 Ca Ca9 1 1.71689512 1.81584419 15.35236622 1 Ca Ca10 1 3.18624159 3.92342589 1.87164509 1 Ca Ca11 1 3.26993112 0.95970711 6.62714128 1 H H12 1 1.55156475 3.44899497 3.23530262 1 H H13 1 1.64163851 1.90815027 5.27433216 1 H H14 1 3.33457541 3.21110090 15.82535465 1 H H15 1 1.71375201 1.99698220 11.73124697 1 H H16 1 3.26339934 3.36020646 10.01885648 1 H H17 1 3.27350586 1.59057892 2.83858023 1 H H18 1 1.63063545 4.14886984 14.37576666 1 H H19 1 1.63076268 2.22513236 7.20021431 1 H H20 1 3.18707963 3.71080238 5.45354945 1 H H21 1 1.57279229 2.52212973 1.41109664 1 H H22 1 3.25618498 3.80810333 11.96557880 1 H H23 1 3.35218385 2.29205328 13.98029059 1 [/CIF]
B8Ca4H12
P1
1
triclinic
1
2,008.933452
false
[CIF] data_ZrMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18035314 _cell_length_b 3.18035314 _cell_length_c 3.18035314 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn _chemical_formula_sum 'Zr1 Mn1' _cell_volume 32.16814642 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 1.59017657 1.59017657 1.59017657 1 [/CIF]
MnZr
Pm-3m
221
cubic
m-3m
7,545.114616
false
[CIF] data_BaCa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19988900 _cell_length_b 6.79644728 _cell_length_c 7.22784138 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCa _chemical_formula_sum 'Ba2 Ca2' _cell_volume 206.31384740 _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 Ba Ba0 1 2.09994450 0.00000000 4.25103944 1 Ba Ba1 1 0.00000000 3.39822364 2.97680194 1 Ca Ca2 1 0.00000000 0.00000000 0.58462908 1 Ca Ca3 1 2.09994450 3.39822364 6.64321230 1 [/CIF]
Ba2Ca2
Pmmn
59
orthorhombic
mmm
2,855.726233
false
[CIF] data_TaGeAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38095469 _cell_length_b 3.38095469 _cell_length_c 6.48386831 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGeAs2 _chemical_formula_sum 'Ta1 Ge1 As2' _cell_volume 74.11615600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.10856522 1 As As1 1 1.69047734 1.69047734 1.92654174 1 Ge Ge2 1 0.00000000 0.00000000 3.34737599 1 Ta Ta3 1 1.69047734 1.69047734 4.82718783 1 [/CIF]
As2GeTa
P4mm
99
tetragonal
4mm
9,038.691497
false
[CIF] data_LiVCrCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12055724 _cell_length_b 4.12055724 _cell_length_c 4.12055724 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVCrCo _chemical_formula_sum 'Li1 V1 Cr1 Co1' _cell_volume 49.47124705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.91367397 2.91367397 2.91367397 1 Cr Cr1 1 1.45683698 1.45683699 1.45683699 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 4.37051096 4.37051096 4.37051096 1 [/CIF]
CoCrLiV
F-43m
216
cubic
-43m
5,666.292993
false
[CIF] data_Ti3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26736072 _cell_length_b 12.65171791 _cell_length_c 5.94009922 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Se _chemical_formula_sum 'Ti18 Se6' _cell_volume 395.85511418 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.63368036 0.00000000 5.78346142 1 Se Se1 1 2.63368036 4.20420824 3.45430753 1 Se Se2 1 2.63368036 8.44750967 3.45430753 1 Se Se3 1 0.00000000 6.32585896 0.15663780 1 Se Se4 1 0.00000000 10.53006720 2.48579169 1 Se Se5 1 0.00000000 2.12165071 2.48579169 1 Ti Ti6 1 3.94839663 4.05387699 1.02206440 1 Ti Ti7 1 3.94839663 8.59784092 1.02206440 1 Ti Ti8 1 3.96034859 0.00000000 3.52293213 1 Ti Ti9 1 3.94069249 6.32585896 2.41716709 1 Ti Ti10 1 3.95264445 10.37973595 4.91803482 1 Ti Ti11 1 3.95264445 2.27198196 4.91803482 1 Ti Ti12 1 2.63368036 6.32585896 5.33999951 1 Ti Ti13 1 2.63368036 10.97218540 1.81193817 1 Ti Ti14 1 2.63368036 1.67953251 1.81193817 1 Ti Ti15 1 1.31896409 4.05387699 1.02206440 1 Ti Ti16 1 1.31896409 8.59784092 1.02206440 1 Ti Ti17 1 1.30701213 0.00000000 3.52293213 1 Ti Ti18 1 1.32666823 6.32585896 2.41716709 1 Ti Ti19 1 1.31471627 10.37973595 4.91803482 1 Ti Ti20 1 1.31471627 2.27198196 4.91803482 1 Ti Ti21 1 0.00000000 0.00000000 0.60009971 1 Ti Ti22 1 0.00000000 4.64632645 4.12816105 1 Ti Ti23 1 0.00000000 8.00539146 4.12816105 1 [/CIF]
Se6Ti18
Pmmn
59
orthorhombic
mmm
5,601.613651
false
[CIF] data_VSiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24132098 _cell_length_b 3.24132098 _cell_length_c 5.57057547 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSiW2 _chemical_formula_sum 'V1 Si1 W2' _cell_volume 58.52536662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.00000000 0.00000000 2.78528773 1 W W2 1 1.62066049 1.62066049 4.23013809 1 W W3 1 1.62066049 1.62066049 1.34043738 1 [/CIF]
SiVW2
P4/mmm
123
tetragonal
4/mmm
12,674.408852
false
[CIF] data_Ti2InRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16917512 _cell_length_b 5.16917512 _cell_length_c 5.16917512 _cell_angle_alpha 135.39728602 _cell_angle_beta 135.39728602 _cell_angle_gamma 64.91352973 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2InRu _chemical_formula_sum 'Ti2 In1 Ru1' _cell_volume 67.13282079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96158861 0.00000000 2.18086633 1 Ru Ru1 1 0.00000000 0.00000000 4.36173265 1 Ti Ti2 1 0.00000000 1.96158861 2.18086632 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InRuTi2
I-4m2
119
tetragonal
-42m
7,708.01076
false
[CIF] data_ZrGa2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.21196513 _cell_length_b 9.21196513 _cell_length_c 9.21196513 _cell_angle_alpha 20.94250004 _cell_angle_beta 20.94250004 _cell_angle_gamma 20.94250004 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGa2Te _chemical_formula_sum 'Zr1 Ga2 Te1' _cell_volume 87.45375739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 20.18211455 1 Ga Ga1 1 0.00000000 0.00000000 6.83838289 1 Te Te2 1 -0.00000000 -0.00000000 13.51024872 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2TeZr
R-3m
166
trigonal
-3m
6,802.696064
false
[CIF] data_HfGaMoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53522288 _cell_length_b 4.53522288 _cell_length_c 4.53522288 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGaMoRu _chemical_formula_sum 'Hf1 Ga1 Mo1 Ru1' _cell_volume 65.96003935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 1.60344342 1.60344343 1.60344343 1 Mo Mo2 1 4.81033028 4.81033028 4.81033028 1 Ru Ru3 1 3.20688685 3.20688685 3.20688685 1 [/CIF]
GaHfMoRu
F-43m
216
cubic
-43m
11,208.959287
false
[CIF] data_ZrPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15368481 _cell_length_b 4.15368481 _cell_length_c 3.79082896 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPt3 _chemical_formula_sum 'Zr1 Pt3' _cell_volume 65.40354166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.07684240 2.07684240 0.00000000 1 Pt Pt1 1 0.00000000 2.07684240 1.89541448 1 Pt Pt2 1 2.07684240 0.00000000 1.89541448 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt3Zr
P4/mmm
123
tetragonal
4/mmm
17,175.160615
false
[CIF] data_Ni2TePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30873752 _cell_length_b 3.30873752 _cell_length_c 7.30613833 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2TePb _chemical_formula_sum 'Ni2 Te1 Pb1' _cell_volume 79.98573189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65436876 1.65436876 0.18694720 1 Ni Ni1 1 0.00000000 0.00000000 1.44780797 1 Pb Pb2 1 1.65436876 1.65436876 3.04929070 1 Te Te3 1 0.00000000 0.00000000 6.27516170 1 [/CIF]
Ni2PbTe
P4mm
99
tetragonal
4mm
9,387.597376
false
[CIF] data_Sc2CrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39775655 _cell_length_b 3.39775655 _cell_length_c 7.15763457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CrSb _chemical_formula_sum 'Sc2 Cr1 Sb1' _cell_volume 82.63309865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.73876680 1 Sb Sb1 1 1.69887827 1.69887827 5.07080810 1 Sc Sc2 1 0.00000000 0.00000000 7.00775184 1 Sc Sc3 1 1.69887827 1.69887827 2.07675968 1 [/CIF]
CrSbSc2
P4mm
99
tetragonal
4mm
5,298.492923
false
[CIF] data_BaNbInOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98103758 _cell_length_b 4.98103758 _cell_length_c 4.98103758 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNbInOs _chemical_formula_sum 'Ba1 Nb1 In1 Os1' _cell_volume 87.38652248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.28318818 5.28318818 5.28318817 1 In In1 1 3.52212545 3.52212545 3.52212545 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 1.76106272 1.76106272 1.76106272 1 [/CIF]
BaInNbOs
F-43m
216
cubic
-43m
10,171.541536
false
[CIF] data_Ba(CoO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58603655 _cell_length_b 5.58603655 _cell_length_c 7.75494107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CoO2)4 _chemical_formula_sum 'Ba1 Co4 O8' _cell_volume 209.56399997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Co Co1 1 -0.00000000 3.22509970 5.90218716 1 Co Co2 1 2.79301827 1.61254985 5.90218716 1 Co Co3 1 -0.00000000 3.22509970 1.85275391 1 Co Co4 1 2.79301827 1.61254985 1.85275391 1 O O5 1 1.00003620 1.73211351 5.55433897 1 O O6 1 3.58596415 0.00000000 5.55433897 1 O O7 1 -1.79298207 3.10553605 5.55433897 1 O O8 1 1.79298207 3.10553605 2.20060210 1 O O9 1 -1.00003620 1.73211351 2.20060210 1 O O10 1 2.00007240 0.00000000 2.20060210 1 O O11 1 -0.00000000 3.22509970 0.00000000 1 O O12 1 2.79301827 1.61254985 0.00000000 1 [/CIF]
BaCo4O8
P-31m
162
trigonal
-3m
3,970.249215
false
[CIF] data_ZnPSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08542767 _cell_length_b 6.08542767 _cell_length_c 3.80803259 _cell_angle_alpha 102.09324775 _cell_angle_beta 102.09324775 _cell_angle_gamma 36.21908585 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnPSe2 _chemical_formula_sum 'Zn1 P1 Se2' _cell_volume 81.27609993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.45380447 -0.00000000 0.77505093 1 Se Se1 1 0.15143527 0.00000000 0.14544227 1 Se Se2 1 7.99330338 0.00000000 2.64982976 1 Zn Zn3 1 5.49433395 -0.00000000 2.00123564 1 [/CIF]
PSe2Zn
Cm
8
monoclinic
m
5,195.026776
false
[CIF] data_Ga2GeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18545857 _cell_length_b 5.18545857 _cell_length_c 3.29791813 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2GeBr _chemical_formula_sum 'Ga2 Ge1 Br1' _cell_volume 88.67765656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.59272928 2.59272928 0.00000000 1 Ga Ga1 1 2.59272928 0.00000000 1.64895906 1 Ga Ga2 1 0.00000000 2.59272928 1.64895906 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrGa2Ge
P4/mmm
123
tetragonal
4/mmm
5,467.677213
false
[CIF] data_Fe2AgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66783058 _cell_length_b 2.66783058 _cell_length_c 8.91246063 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.44481491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2AgIr _chemical_formula_sum 'Fe2 Ag1 Ir1' _cell_volume 57.27981886 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13179855 1 Fe Fe1 1 1.42467953 0.00000000 8.71129490 1 Fe Fe2 1 0.00000000 0.00000000 6.77514143 1 Ir Ir3 1 1.42467953 0.00000000 4.66291678 1 [/CIF]
AgFe2Ir
Cmm2
35
orthorhombic
mm2
11,937.34233
false
[CIF] data_KMn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74758885 _cell_length_b 4.74758885 _cell_length_c 3.45902374 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn2Cu _chemical_formula_sum 'K1 Mn2 Cu1' _cell_volume 77.96501110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.37379443 2.37379443 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 0.00000000 2.37379443 1.72951187 1 Mn Mn3 1 2.37379443 0.00000000 1.72951187 1 [/CIF]
CuKMn2
P4/mmm
123
tetragonal
4/mmm
4,526.369009
false
[CIF] data_Ca2NbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21446367 _cell_length_b 6.21446367 _cell_length_c 6.21446367 _cell_angle_alpha 147.39534146 _cell_angle_beta 126.54525801 _cell_angle_gamma 64.03218736 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2NbMo _chemical_formula_sum 'Ca2 Nb1 Mo1' _cell_volume 102.76222590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.79492846 5.10774766 1 Ca Ca1 1 0.00000000 0.00000000 2.90590894 1 Mo Mo2 1 -0.00000000 2.79492846 0.41564821 1 Nb Nb3 1 -0.00000000 0.00000000 7.37841191 1 [/CIF]
Ca2MoNb
Imm2
44
orthorhombic
mm2
4,347.143786
false
[CIF] data_LiThGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93971221 _cell_length_b 4.93971221 _cell_length_c 4.93971221 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiThGe2 _chemical_formula_sum 'Li1 Th1 Ge2' _cell_volume 85.22950070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.23935600 5.23935600 5.23935600 1 Ge Ge1 1 1.74645200 1.74645200 1.74645200 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Th Th3 1 3.49290400 3.49290400 3.49290400 1 [/CIF]
Ge2LiTh
Fm-3m
225
cubic
m-3m
7,486.576544
false
[CIF] data_TaSiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24696279 _cell_length_b 5.24696279 _cell_length_c 2.80121988 _cell_angle_alpha 101.61618681 _cell_angle_beta 101.61618681 _cell_angle_gamma 116.69905220 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiW2 _chemical_formula_sum 'Ta1 Si1 W2' _cell_volume 63.62252007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 -0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 2.75327037 -0.00000000 0.00000000 1 W W2 1 0.83918526 -2.23327790 1.29338926 1 W W3 1 0.83918526 2.23327790 1.29338926 1 [/CIF]
SiTaW2
C2/m
12
monoclinic
2/m
15,052.140291
false
[CIF] data_HfTaTiNbMoC5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34105213 _cell_length_b 8.34105213 _cell_length_c 8.34105213 _cell_angle_alpha 158.18408858 _cell_angle_beta 148.97224450 _cell_angle_gamma 38.25153333 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTaTiNbMoC5 _chemical_formula_sum 'Hf1 Ta1 Ti1 Nb1 Mo1 C5' _cell_volume 111.00312283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 -0.00000000 0.00000000 7.92626457 1 C C1 1 -0.00000000 -0.00000000 1.62360364 1 C C2 1 -0.00000000 0.00000000 11.02755297 1 C C3 1 0.00000000 -0.00000000 4.65530962 1 C C4 1 -0.00000000 0.00000000 14.17079585 1 Hf Hf5 1 1.57839222 -0.00000000 6.31176212 1 Mo Mo6 1 -0.00000000 2.23099599 1.61044644 1 Nb Nb7 1 1.57839222 0.00000000 0.06405368 1 Ta Ta8 1 0.00000000 2.23099599 4.66689510 1 Ti Ti9 1 1.57839222 -0.00000000 3.10779560 1 [/CIF]
C5HfMoNbTaTi
Imm2
44
orthorhombic
mm2
9,816.722473
false
[CIF] data_AlCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70578252 _cell_length_b 4.70578252 _cell_length_c 4.70578252 _cell_angle_alpha 136.63886533 _cell_angle_beta 136.63886533 _cell_angle_gamma 62.99417069 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCo _chemical_formula_sum 'Al2 Co2' _cell_volume 48.50683858 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 -0.00000000 1.73846480 2.00623213 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 1.73846480 -0.00000000 2.00623213 1 Co Co3 1 0.00000000 0.00000000 4.01246425 1 [/CIF]
Al2Co2
I4_1/amd
141
tetragonal
4/mmm
5,882.253955
false
[CIF] data_CuBiMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33275225 _cell_length_b 5.33275225 _cell_length_c 5.33275225 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBiMo4 _chemical_formula_sum 'Cu1 Bi1 Mo4' _cell_volume 107.23565914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.65623792 5.65623792 5.65623792 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 2.80792084 4.73372972 4.73372972 1 Mo Mo3 1 4.73372972 4.73372972 2.80792084 1 Mo Mo4 1 4.73372972 2.80792084 4.73372972 1 Mo Mo5 1 2.80792084 2.80792084 2.80792084 1 [/CIF]
BiCuMo4
F-43m
216
cubic
-43m
10,163.802395
false
[CIF] data_BAsAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50391605 _cell_length_b 5.50391605 _cell_length_c 5.50391605 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BAsAu4 _chemical_formula_sum 'B1 As1 Au4' _cell_volume 117.89636220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.94592818 1.94592818 1.94592818 1 Au Au1 1 2.91822489 2.91822489 4.86548783 1 Au Au2 1 2.91822489 4.86548783 2.91822489 1 Au Au3 1 4.86548783 2.91822489 2.91822489 1 Au Au4 1 4.86548783 4.86548783 4.86548783 1 B B5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsAu4B
F-43m
216
cubic
-43m
12,304.409018
false
[CIF] data_LaYTaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29895019 _cell_length_b 5.29895019 _cell_length_c 5.29895019 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYTaPb _chemical_formula_sum 'La1 Y1 Ta1 Pb1' _cell_volume 105.20939248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 5.62038542 5.62038542 5.62038542 1 Pb Pb1 1 3.74692361 3.74692361 3.74692361 1 Ta Ta2 1 1.87346181 1.87346181 1.87346181 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaPbTaY
F-43m
216
cubic
-43m
9,721.796609
false
[CIF] data_TeW5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35228400 _cell_length_b 5.35228400 _cell_length_c 6.43440699 _cell_angle_alpha 107.58949737 _cell_angle_beta 107.58949737 _cell_angle_gamma 35.44028738 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeW5 _chemical_formula_sum 'Te1 W5' _cell_volume 101.36103207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 2.02207090 0.00000000 4.02031923 1 W W2 1 6.13331692 0.00000000 2.08170503 1 W W3 1 5.13635557 0.00000000 5.06639053 1 W W4 1 -1.02064847 0.00000000 3.05101213 1 W W5 1 3.01903225 0.00000000 1.03563373 1 [/CIF]
TeW5
C2/m
12
monoclinic
2/m
17,149.117953
false
[CIF] data_Na2LiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00501925 _cell_length_b 5.00501925 _cell_length_c 5.00501925 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiTc _chemical_formula_sum 'Na2 Li1 Tc1' _cell_volume 88.65480075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 3.53908305 3.53908305 3.53908305 1 Na Na2 1 5.30862457 5.30862458 5.30862458 1 Tc Tc3 1 1.76954153 1.76954153 1.76954153 1 [/CIF]
LiNa2Tc
F-43m
216
cubic
-43m
2,843.774151
false
[CIF] data_InFe2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88652456 _cell_length_b 2.88652456 _cell_length_c 7.71879078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InFe2Au _chemical_formula_sum 'In1 Fe2 Au1' _cell_volume 64.31315030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.85939539 1 Fe Fe1 1 1.44326228 1.44326228 5.71599228 1 Fe Fe2 1 1.44326228 1.44326228 2.00279850 1 In In3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuFe2In
P4/mmm
123
tetragonal
4/mmm
10,933.93905
false
[CIF] data_Zn2BiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16799125 _cell_length_b 4.16799125 _cell_length_c 4.16748755 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2BiIr _chemical_formula_sum 'Zn2 Bi1 Ir1' _cell_volume 72.39822326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.08399563 2.08399563 0.00000000 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 2.08399563 2.08374377 1 Zn Zn3 1 2.08399563 0.00000000 2.08374377 1 [/CIF]
BiIrZn2
P4/mmm
123
tetragonal
4/mmm
12,201.073517
false
[CIF] data_MnMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03042192 _cell_length_b 5.03042192 _cell_length_c 6.23022721 _cell_angle_alpha 108.58076114 _cell_angle_beta 108.58076114 _cell_angle_gamma 35.36207416 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnMo2 _chemical_formula_sum 'Mn2 Mo4' _cell_volume 85.98854059 _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 Mn Mn0 1 3.30358331 0.00000000 4.28724466 1 Mn Mn1 1 4.19837428 -0.00000000 1.58422926 1 Mo Mo2 1 6.16258257 0.00000000 5.42159463 1 Mo Mo3 1 0.38870480 -0.00000000 3.42915276 1 Mo Mo4 1 7.11325279 -0.00000000 2.44232116 1 Mo Mo5 1 1.33937502 -0.00000000 0.44987929 1 [/CIF]
Mn2Mo4
C2/m
12
monoclinic
2/m
9,534.23386
false
[CIF] data_Mo2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78730432 _cell_length_b 3.78730432 _cell_length_c 3.78730432 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2C _chemical_formula_sum 'Mo2 C1' _cell_volume 38.41276889 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 1.33901429 1.33901429 1.33901428 1 Mo Mo2 1 4.01704285 4.01704285 4.01704285 1 [/CIF]
CMo2
Fm-3m
225
cubic
m-3m
8,815.685618
false
[CIF] data_Hf2CdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11996663 _cell_length_b 4.39746104 _cell_length_c 6.23655947 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CdIn _chemical_formula_sum 'Hf2 Cd1 In1' _cell_volume 85.56517000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 1.55998332 2.19873052 1.55456385 1 Hf Hf2 1 1.55998332 2.19873052 4.68199561 1 In In3 1 0.00000000 0.00000000 3.11827973 1 [/CIF]
CdHf2In
Pmmm
47
orthorhombic
mmm
11,337.757225
false
[CIF] data_Mg5Si6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32042015 _cell_length_b 6.92205544 _cell_length_c 7.56773480 _cell_angle_alpha 109.64154716 _cell_angle_beta 105.90045464 _cell_angle_gamma 92.43736677 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Si6 _chemical_formula_sum 'Mg5 Si6' _cell_volume 202.72125032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 1.87727508 5.62387263 2.09444241 1 Mg Mg2 1 0.07546065 -1.34241239 4.69026778 1 Mg Mg3 1 2.08798097 2.17072469 1.08838116 1 Mg Mg4 1 -0.13524523 2.11073555 5.69632903 1 Si Si5 1 2.22434618 -0.05807751 5.99997520 1 Si Si6 1 -0.27161045 4.33953774 0.78473498 1 Si Si7 1 2.01861707 3.51046294 4.11440186 1 Si Si8 1 2.07653449 1.04997880 3.87196836 1 Si Si9 1 -0.06588133 0.77099729 2.67030832 1 Si Si10 1 -0.12379876 3.23148144 2.91274183 1 [/CIF]
Mg10Si12
P-1
2
triclinic
-1
2,375.7718
false
[CIF] data_Cd4HgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90296853 _cell_length_b 5.90296853 _cell_length_c 5.90296853 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd4HgSe _chemical_formula_sum 'Cd4 Hg1 Se1' _cell_volume 145.44419991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 5.21755652 5.21755652 3.13050164 1 Cd Cd1 1 5.21755652 3.13050164 5.21755652 1 Cd Cd2 1 3.13050164 5.21755652 5.21755652 1 Cd Cd3 1 3.13050164 3.13050164 3.13050164 1 Hg Hg4 1 6.26104362 6.26104362 6.26104362 1 Se Se5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd4HgSe
F-43m
216
cubic
-43m
8,325.221115
false
[CIF] data_BeGeW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80462283 _cell_length_b 3.80462283 _cell_length_c 3.95231726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGeW2 _chemical_formula_sum 'Be1 Ge1 W2' _cell_volume 57.21040447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.90231142 1.90231142 0.00000000 1 W W2 1 1.90231142 0.00000000 1.97615863 1 W W3 1 0.00000000 1.90231142 1.97615863 1 [/CIF]
BeGeW2
P4/mmm
123
tetragonal
4/mmm
13,041.922165
false
[CIF] data_ZnFePbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52777288 _cell_length_b 4.52777288 _cell_length_c 4.52777288 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFePbW _chemical_formula_sum 'Zn1 Fe1 Pb1 W1' _cell_volume 65.63551616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 4.80242836 4.80242836 4.80242836 1 W W2 1 1.60080946 1.60080946 1.60080946 1 Zn Zn3 1 3.20161891 3.20161891 3.20161891 1 [/CIF]
FePbWZn
F-43m
216
cubic
-43m
12,959.996275
false
[CIF] data_BeCo3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89409836 _cell_length_b 3.89409836 _cell_length_c 3.89409836 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCo3Pd _chemical_formula_sum 'Be1 Co3 Pd1' _cell_volume 59.05011546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 0.00000000 1.94704918 0.00000000 1 Co Co2 1 0.00000000 0.00000000 1.94704918 1 Co Co3 1 1.94704918 0.00000000 0.00000000 1 Pd Pd4 1 1.94704918 1.94704918 1.94704918 1 [/CIF]
BeCo3Pd
Pm-3m
221
cubic
m-3m
8,217.80384
false
[CIF] data_MnZnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09493989 _cell_length_b 6.09493989 _cell_length_c 6.09493989 _cell_angle_alpha 153.99048995 _cell_angle_beta 153.99048995 _cell_angle_gamma 37.11342732 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZnGa _chemical_formula_sum 'Mn1 Zn1 Ga1' _cell_volume 43.47794651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.45117587 1 Mn Mn1 1 -0.00000000 0.00000000 3.86653244 1 Zn Zn2 1 0.00000000 0.00000000 7.79452586 1 [/CIF]
GaMnZn
I4mm
107
tetragonal
4mm
7,258.175807
false
[CIF] data_Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48849854 _cell_length_b 2.48849854 _cell_length_c 2.48849854 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu _chemical_formula_sum Cu1 _cell_volume 11.86288385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 [/CIF]
Cu
Im-3m
229
cubic
m-3m
8,895.022225
false
[CIF] data_MgVAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60435424 _cell_length_b 4.60435424 _cell_length_c 2.75897493 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVAg _chemical_formula_sum 'Mg1 V1 Ag1' _cell_volume 50.65424470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30217714 1.32916257 0.01567699 1 Mg Mg1 1 0.00000000 0.00000000 0.81695791 1 V V2 1 0.00000002 2.65832515 1.92634002 1 [/CIF]
AgMgV
P3m1
156
trigonal
3m
6,002.83579
false
[CIF] data_ZnCrReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27063176 _cell_length_b 4.27063176 _cell_length_c 4.27063176 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrReRh _chemical_formula_sum 'Zn1 Cr1 Re1 Rh1' _cell_volume 55.07587173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 4.52968902 4.52968902 4.52968902 1 Rh Rh2 1 3.01979268 3.01979268 3.01979268 1 Zn Zn3 1 1.50989634 1.50989634 1.50989634 1 [/CIF]
CrReRhZn
F-43m
216
cubic
-43m
12,255.642611
false
[CIF] data_Sr2POs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30466926 _cell_length_b 3.30466926 _cell_length_c 9.16850834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2POs _chemical_formula_sum 'Sr2 P1 Os1' _cell_volume 100.12780284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 1.65233463 1.65233463 5.30445379 1 P P1 1 0.00000000 0.00000000 6.23293561 1 Sr Sr2 1 1.65233463 1.65233463 8.42155904 1 Sr Sr3 1 0.00000000 0.00000000 2.96232249 1 [/CIF]
OsPSr2
P4mm
99
tetragonal
4mm
6,574.701115
false
[CIF] data_SrRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19601750 _cell_length_b 3.19601750 _cell_length_c 7.75534135 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrRe2W _chemical_formula_sum 'Sr1 Re2 W1' _cell_volume 79.21715029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 1.59800875 1.59800875 5.30534890 1 Re Re1 1 1.59800875 1.59800875 2.44999245 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 3.87767068 1 [/CIF]
Re2SrW
P4/mmm
123
tetragonal
4/mmm
13,496.7987
false
[CIF] data_Pm3Dy _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13723000 _cell_length_b 5.13723000 _cell_length_c 5.13723000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pm3Dy _chemical_formula_sum 'Pm3 Dy1' _cell_volume 135.57731542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pm Pm0 1 0.00000000 2.56861500 2.56861500 1 Pm Pm1 1 2.56861500 0.00000000 2.56861500 1 Pm Pm2 1 2.56861500 2.56861500 0.00000000 1 Dy Dy3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
DyPm3
Pm-3m
221
cubic
m-3m
7,318.127588
false
[CIF] data_Cd4GaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54471629 _cell_length_b 5.54471629 _cell_length_c 5.54471629 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd4GaOs _chemical_formula_sum 'Cd4 Ga1 Os1' _cell_volume 120.53772499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.89661576 2.94479722 2.94479722 1 Cd Cd1 1 2.94479722 2.94479722 4.89661576 1 Cd Cd2 1 2.94479722 4.89661576 2.94479722 1 Cd Cd3 1 4.89661576 4.89661576 4.89661576 1 Ga Ga4 1 0.00000000 0.00000000 0.00000000 1 Os Os5 1 1.96035325 1.96035325 1.96035325 1 [/CIF]
Cd4GaOs
F-43m
216
cubic
-43m
9,775.47519
false
[CIF] data_Be8Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60447760 _cell_length_b 5.60447760 _cell_length_c 5.60447760 _cell_angle_alpha 95.66064365 _cell_angle_beta 95.66064365 _cell_angle_gamma 143.39135931 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be8Pb _chemical_formula_sum 'Be8 Pb1' _cell_volume 99.66753797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.47264463 -1.47264463 1.76016491 1 Be Be1 1 -1.47264463 1.47264463 1.76016491 1 Be Be2 1 2.68078424 -0.00000000 0.00000000 1 Be Be3 1 1.47264463 1.47264463 1.76016491 1 Be Be4 1 -0.00000000 2.68078424 0.00000000 1 Be Be5 1 2.28980063 2.28980063 -0.00000000 1 Be Be6 1 4.84410628 -0.00000000 0.00000000 1 Be Be7 1 -0.00000000 4.84410628 -0.00000000 1 Pb Pb8 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be8Pb
I4/mmm
139
tetragonal
4/mmm
4,653.31387
false
[CIF] data_BaTa2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91650841 _cell_length_b 4.91650841 _cell_length_c 4.91650841 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTa2Rh _chemical_formula_sum 'Ba1 Ta2 Rh1' _cell_volume 84.03406314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.21474466 5.21474466 5.21474466 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.73824822 1.73824822 1.73824822 1 Ta Ta3 1 3.47649644 3.47649644 3.47649644 1 [/CIF]
BaRhTa2
F-43m
216
cubic
-43m
11,898.240565
false
[CIF] data_AgGe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89159423 _cell_length_b 2.89159423 _cell_length_c 8.82875610 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.42803785 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgGe2W _chemical_formula_sum 'Ag1 Ge2 W1' _cell_volume 70.43123863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71129164 0.00000000 2.41017246 1 Ge Ge2 1 1.71129164 0.00000000 6.41858364 1 W W3 1 0.00000000 0.00000000 4.41437805 1 [/CIF]
AgGe2W
Cmmm
65
orthorhombic
mmm
10,302.757581
false
[CIF] data_ZrVB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94140001 _cell_length_b 2.97829748 _cell_length_c 5.25714746 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.04772904 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVB2 _chemical_formula_sum 'Zr1 V1 B2' _cell_volume 46.04682673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.38035962 1.48914874 4.38960844 1 B B1 1 1.46491186 1.48914874 0.86666007 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 -0.04806427 0.00000000 2.62813426 1 [/CIF]
B2VZr
P2/m
10
monoclinic
2/m
5,906.499138
false
[CIF] data_ScCu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26890738 _cell_length_b 7.26890738 _cell_length_c 7.26890738 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu4 _chemical_formula_sum 'Sc4 Cu16' _cell_volume 295.65519460 _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 Cu Cu0 1 -0.88755779 0.88755779 0.88755779 1 Cu Cu1 1 3.30914784 3.30914784 3.30914784 1 Cu Cu2 1 0.88755779 0.88755779 -0.88755779 1 Cu Cu3 1 0.88755779 -0.88755779 0.88755779 1 Cu Cu4 1 -0.00000000 0.00000000 2.95708138 1 Cu Cu5 1 0.00000000 -0.00000000 5.43632988 1 Cu Cu6 1 -0.00000000 2.95708138 0.00000000 1 Cu Cu7 1 0.00000000 5.43632988 -0.00000000 1 Cu Cu8 1 5.43632988 0.00000000 -0.00000000 1 Cu Cu9 1 2.95708138 -0.00000000 0.00000000 1 Cu Cu10 1 -0.00000000 4.19670563 2.09835282 1 Cu Cu11 1 4.19670563 -0.00000000 2.09835282 1 Cu Cu12 1 4.19670563 2.09835282 -0.00000000 1 Cu Cu13 1 -0.00000000 2.09835282 4.19670563 1 Cu Cu14 1 2.09835282 4.19670563 -0.00000000 1 Cu Cu15 1 2.09835282 -0.00000000 4.19670563 1 Sc Sc16 1 -2.42076137 2.42076137 2.42076137 1 Sc Sc17 1 1.77594426 1.77594426 1.77594426 1 Sc Sc18 1 2.42076137 2.42076137 -2.42076137 1 Sc Sc19 1 2.42076137 -2.42076137 2.42076137 1 [/CIF]
Cu16Sc4
I-43m
217
cubic
-43m
6,720.443535
false
[CIF] data_Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62261401 _cell_length_b 2.62261401 _cell_length_c 2.62261401 _cell_angle_alpha 92.27981924 _cell_angle_beta 92.27981924 _cell_angle_gamma 92.27981924 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn _chemical_formula_sum Zn1 _cell_volume 17.99460599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Zn6
R-3m
166
trigonal
-3m
6,033.254872
false
[CIF] data_PmNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25224149 _cell_length_b 4.25224149 _cell_length_c 4.25224149 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmNi _chemical_formula_sum 'Pm1 Ni1' _cell_volume 54.36742486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Pm Pm1 1 4.51018319 4.51018319 4.51018319 1 [/CIF]
NiPm
F-43m
216
cubic
-43m
6,221.388068
false
[CIF] data_Sc4Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22539847 _cell_length_b 8.22539847 _cell_length_c 8.22539847 _cell_angle_alpha 152.63030913 _cell_angle_beta 152.63030913 _cell_angle_gamma 39.09354926 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4Ta _chemical_formula_sum 'Sc4 Ta1' _cell_volume 117.41186931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 1.94597436 -0.00000000 3.87567890 1 Sc Sc1 1 -0.00000000 0.00000000 6.37825258 1 Sc Sc2 1 0.00000000 -0.00000000 9.12446300 1 Sc Sc3 1 -0.00000000 1.94597436 3.87567890 1 Ta Ta4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Sc4Ta
I4/mmm
139
tetragonal
4/mmm
5,102.339481
false
[CIF] data_PrAu6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54700797 _cell_length_b 5.54700797 _cell_length_c 9.17693998 _cell_angle_alpha 97.30455822 _cell_angle_beta 97.30455822 _cell_angle_gamma 89.85871438 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAu6 _chemical_formula_sum 'Pr2 Au12' _cell_volume 277.77644934 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 1.68787210 -0.64074139 3.78119844 1 Au Au1 1 4.46700169 -1.47279463 3.36336337 1 Au Au2 1 6.47706279 0.44925411 3.28307334 1 Au Au3 1 0.55322854 0.44925411 1.23079790 1 Au Au4 1 2.56328965 -1.47279463 1.15050787 1 Au Au5 1 5.34241924 -0.64074139 0.73267280 1 Au Au6 1 0.86384344 0.64074139 8.29506969 1 Au Au7 1 3.64297302 1.47279463 7.87723462 1 Au Au8 1 5.65303413 -0.44925411 7.79694459 1 Au Au9 1 -0.27080012 -0.44925411 5.74466915 1 Au Au10 1 1.73926099 1.47279463 5.66437912 1 Au Au11 1 4.51839058 0.64074139 5.24654405 1 Pr Pr12 1 3.51514567 1.45540812 2.25693562 1 Pr Pr13 1 2.69111701 -1.45540812 6.77080687 1 [/CIF]
Au12Pr2
C2/c
15
monoclinic
2/m
15,814.204254
false
[CIF] data_MgTaZnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57705520 _cell_length_b 4.57705520 _cell_length_c 4.57705520 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaZnW _chemical_formula_sum 'Mg1 Ta1 Zn1 W1' _cell_volume 67.80214798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.23646677 3.23646677 3.23646677 1 W W2 1 4.85470015 4.85470015 4.85470015 1 Zn Zn3 1 1.61823338 1.61823338 1.61823338 1 [/CIF]
MgTaWZn
F-43m
216
cubic
-43m
11,130.472919
false
[CIF] data_LiCuTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95744502 _cell_length_b 3.98734280 _cell_length_c 5.51843733 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCuTe2 _chemical_formula_sum 'Li1 Cu1 Te2' _cell_volume 87.07922984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97872251 0.00000000 2.75921867 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.00000000 1.99367140 2.75921867 1 Te Te3 1 1.97872251 1.99367140 0.00000000 1 [/CIF]
CuLiTe2
Pmmm
47
orthorhombic
mmm
6,210.619777
false
[CIF] data_SiSn2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75512105 _cell_length_b 4.75512105 _cell_length_c 4.75512105 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSn2B _chemical_formula_sum 'Si1 Sn2 B1' _cell_volume 76.02732897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 3.36237834 3.36237834 3.36237834 1 Sn Sn2 1 5.04356751 5.04356751 5.04356751 1 Sn Sn3 1 1.68118917 1.68118917 1.68118917 1 [/CIF]
BSiSn2
Fm-3m
225
cubic
m-3m
6,035.123806
false
[CIF] data_K _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55712960 _cell_length_b 4.55712960 _cell_length_c 4.55712960 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K _chemical_formula_sum K1 _cell_volume 72.85380643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 [/CIF]
K
Im-3m
229
cubic
m-3m
891.15803
false
[CIF] data_InCoMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15112623 _cell_length_b 5.15112623 _cell_length_c 5.15112623 _cell_angle_alpha 137.34350059 _cell_angle_beta 137.34350059 _cell_angle_gamma 61.90996044 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCoMo2 _chemical_formula_sum 'In1 Co1 Mo2' _cell_volume 62.02243828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 4.41746020 1 Mo Mo2 1 -0.00000000 1.87351899 2.20873010 1 Mo Mo3 1 1.87351899 0.00000000 2.20873010 1 [/CIF]
CoInMo2
I4/mmm
139
tetragonal
4/mmm
9,790.187579
false
[CIF] data_LiCd2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02232976 _cell_length_b 3.02232976 _cell_length_c 8.86332001 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCd2Ge _chemical_formula_sum 'Li1 Cd2 Ge1' _cell_volume 80.96179446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51116488 1.51116488 2.07370498 1 Cd Cd1 1 1.51116488 1.51116488 6.78961503 1 Ge Ge2 1 0.00000000 0.00000000 4.43166001 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2GeLi
P4/mmm
123
tetragonal
4/mmm
6,243.815212
false
[CIF] data_Ta4TlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45901505 _cell_length_b 5.45901505 _cell_length_c 5.45901505 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4TlRh _chemical_formula_sum 'Ta4 Tl1 Rh1' _cell_volume 115.03443847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 4.82011259 4.82011259 2.90010053 1 Ta Ta2 1 4.82011259 2.90010053 4.82011259 1 Ta Ta3 1 2.90010053 4.82011259 4.82011259 1 Ta Ta4 1 2.90010053 2.90010053 2.90010053 1 Tl Tl5 1 5.79015984 5.79015984 5.79015984 1 [/CIF]
RhTa4Tl
F-43m
216
cubic
-43m
14,883.796321
false
[CIF] data_HfBeGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77615859 _cell_length_b 4.77615859 _cell_length_c 3.00153033 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.04298315 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBeGe2 _chemical_formula_sum 'Hf1 Be1 Ge2' _cell_volume 66.42368564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.46954245 1.88238352 1.50076517 1 Ge Ge2 1 1.46954245 -1.88238352 1.50076517 1 Hf Hf3 1 2.93908489 -0.00000000 0.00000000 1 [/CIF]
BeGe2Hf
Cmmm
65
orthorhombic
mmm
8,319.288648
false
[CIF] data_HfSn2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80127439 _cell_length_b 4.80127439 _cell_length_c 4.80127439 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSn2Os _chemical_formula_sum 'Hf1 Sn2 Os1' _cell_volume 78.26265581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 3.39501368 3.39501368 3.39501368 1 Sn Sn2 1 1.69750684 1.69750684 1.69750684 1 Sn Sn3 1 5.09252052 5.09252052 5.09252052 1 [/CIF]
HfOsSn2
Fm-3m
225
cubic
m-3m
12,860.784488
false
[CIF] data_ZrBe2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90228232 _cell_length_b 4.90228232 _cell_length_c 4.90228232 _cell_angle_alpha 136.40534133 _cell_angle_beta 136.40534133 _cell_angle_gamma 63.35428988 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBe2Tc _chemical_formula_sum 'Zr1 Be2 Tc1' _cell_volume 55.29710413 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 -0.00000000 1.82033781 2.08597175 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.82033781 0.00000000 2.08597175 1 Zr Zr3 1 0.00000000 0.00000000 4.17194349 1 [/CIF]
Be2TcZr
I-4m2
119
tetragonal
-42m
6,250.757447
false
[CIF] data_Si2GeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11931614 _cell_length_b 3.11931614 _cell_length_c 8.27900491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2GeTe _chemical_formula_sum 'Si2 Ge1 Te1' _cell_volume 80.55582038 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.74653701 1 Si Si1 1 1.55965807 1.55965807 0.19182918 1 Si Si2 1 0.00000000 0.00000000 1.47420126 1 Te Te3 1 1.55965807 1.55965807 4.00594000 1 [/CIF]
GeSi2Te
P4mm
99
tetragonal
4mm
5,285.533442
false
[CIF] data_ScSiBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49641976 _cell_length_b 3.49641976 _cell_length_c 8.11029256 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.25269727 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiBr2 _chemical_formula_sum 'Sc1 Si1 Br2' _cell_volume 99.12423383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.44516767 0.00000000 0.75109768 1 Br Br1 1 0.00000000 0.00000000 5.30998056 1 Sc Sc2 1 2.44516767 0.00000000 3.64909921 1 Si Si3 1 0.00000000 0.00000000 2.45526139 1 [/CIF]
Br2ScSi
Cmm2
35
orthorhombic
mm2
3,900.716609
false
[CIF] data_HfSn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49930038 _cell_length_b 5.49930038 _cell_length_c 5.22819685 _cell_angle_alpha 107.36905014 _cell_angle_beta 107.36905014 _cell_angle_gamma 36.21548698 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSn2Au _chemical_formula_sum 'Hf1 Sn2 Au1' _cell_volume 88.68952489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.40590316 -0.00000000 2.48181550 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.29670136 0.00000000 3.70751235 1 Sn Sn3 1 7.51510497 0.00000000 1.25611865 1 [/CIF]
AuHfSn2
C2/m
12
monoclinic
2/m
11,474.92319
false
[CIF] data_Ni2RhCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27254664 _cell_length_b 4.27254664 _cell_length_c 4.27254664 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2RhCl _chemical_formula_sum 'Ni2 Rh1 Cl1' _cell_volume 55.14999001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 4.53172005 4.53172005 4.53172005 1 Ni Ni2 1 1.51057335 1.51057335 1.51057335 1 Rh Rh3 1 3.02114670 3.02114670 3.02114670 1 [/CIF]
ClNi2Rh
Fm-3m
225
cubic
m-3m
7,700.365162
false
[CIF] data_AgSn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34987671 _cell_length_b 3.34987671 _cell_length_c 8.04713955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.47768963 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSn2Au _chemical_formula_sum 'Ag1 Sn2 Au1' _cell_volume 89.89000569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 0.00000000 0.00000000 4.02356977 1 Sn Sn2 1 2.25282864 0.00000000 5.98305188 1 Sn Sn3 1 2.25282864 0.00000000 2.06408767 1 [/CIF]
AgAuSn2
Cmmm
65
orthorhombic
mmm
10,017.078328
false
[CIF] data_AlVZnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56807195 _cell_length_b 4.56807195 _cell_length_c 4.56807195 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVZnHg _chemical_formula_sum 'Al1 V1 Zn1 Hg1' _cell_volume 67.40371105 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 4.84517197 4.84517197 4.84517198 1 V V2 1 1.61505733 1.61505733 1.61505733 1 Zn Zn3 1 3.23011465 3.23011465 3.23011465 1 [/CIF]
AlHgVZn
F-43m
216
cubic
-43m
8,472.053192
false
[CIF] data_SrTlTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53444387 _cell_length_b 4.79958397 _cell_length_c 4.84623592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTlTc2 _chemical_formula_sum 'Sr1 Tl1 Tc2' _cell_volume 82.21086836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 0.00000000 2.39979198 2.42311796 1 Tc Tc2 1 1.76722194 2.39979198 0.00000000 1 Tl Tl3 1 1.76722194 0.00000000 2.42311796 1 [/CIF]
SrTc2Tl
Pmmm
47
orthorhombic
mmm
9,893.55935
false
[CIF] data_In2BiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56621497 _cell_length_b 5.56621497 _cell_length_c 3.07392174 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.38985694 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2BiW _chemical_formula_sum 'In2 Bi1 W1' _cell_volume 90.88550181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29566968 0.00000000 0.00000000 1 In In1 1 1.64783484 -2.24283918 1.53696087 1 In In2 1 1.64783484 2.24283919 1.53696087 1 W W3 1 -0.00000000 0.00000000 0.00000000 1 [/CIF]
BiIn2W
Cmmm
65
orthorhombic
mmm
11,372.695853
false
[CIF] data_Sr2TcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06284744 _cell_length_b 5.06284744 _cell_length_c 5.06284744 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TcW _chemical_formula_sum 'Sr2 Tc1 W1' _cell_volume 91.76340620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 5.36996064 5.36996064 5.36996064 1 Tc Tc2 1 3.57997376 3.57997376 3.57997376 1 W W3 1 1.78998688 1.78998688 1.78998688 1 [/CIF]
Sr2TcW
F-43m
216
cubic
-43m
8,287.66072
false
[CIF] data_KIn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94808632 _cell_length_b 4.94808632 _cell_length_c 4.94808632 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KIn3 _chemical_formula_sum 'K1 In3' _cell_volume 121.14675954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 2.47404316 2.47404316 1 In In1 1 2.47404316 0.00000000 2.47404316 1 In In2 1 2.47404316 2.47404316 0.00000000 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In3K
Pm-3m
221
cubic
m-3m
5,257.289428
false
[CIF] data_V3AuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83148916 _cell_length_b 4.83148916 _cell_length_c 4.83148916 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3AuN _chemical_formula_sum 'V3 Au1 N1' _cell_volume 112.78284076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.41574458 2.41574458 2.41574458 1 N N1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 2.41574458 2.41574458 0.00000000 1 V V3 1 2.41574458 0.00000000 2.41574458 1 V V4 1 0.00000000 2.41574458 2.41574458 1 [/CIF]
AuNV3
Pm-3m
221
cubic
m-3m
5,356.315567
false
[CIF] data_NaTiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92400823 _cell_length_b 2.92400823 _cell_length_c 8.92305862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiAl2 _chemical_formula_sum 'Na1 Ti1 Al2' _cell_volume 76.29058189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46200412 1.46200412 6.35368923 1 Al Al1 1 1.46200412 1.46200412 2.56936939 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 4.46152931 1 [/CIF]
Al2NaTi
P4/mmm
123
tetragonal
4/mmm
2,716.825933
false
[CIF] data_CrCoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62937472 _cell_length_b 3.62228834 _cell_length_c 5.30253569 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCoRu2 _chemical_formula_sum 'Cr1 Co1 Ru2' _cell_volume 50.50322377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.65126785 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.31468736 1.81114417 1.33684009 1 Ru Ru3 1 1.31468736 1.81114417 3.96569560 1 [/CIF]
CoCrRu2
Pmmm
47
orthorhombic
mmm
10,293.675454
false
[CIF] data_MoN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86436191 _cell_length_b 2.86436191 _cell_length_c 5.71882050 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoN _chemical_formula_sum 'Mo2 N2' _cell_volume 40.63430892 _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 Mo Mo0 1 0.00000000 0.00000000 2.85941025 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 0.00000000 1.65374012 1.42970513 1 N N3 1 1.43218096 0.82687006 4.28911538 1 [/CIF]
Mo2N2
P6_3/mmc
194
hexagonal
6/mmm
8,987.626724
false
[CIF] data_Ti2VSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39224260 _cell_length_b 4.39224260 _cell_length_c 4.39224260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2VSe _chemical_formula_sum 'Ti2 V1 Se1' _cell_volume 59.91615876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.65867679 4.65867679 4.65867679 1 Ti Ti1 1 1.55289226 1.55289226 1.55289227 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 3.10578453 3.10578453 3.10578453 1 [/CIF]
SeTi2V
F-43m
216
cubic
-43m
6,253.347516
false
[CIF] data_ZrVBRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24871078 _cell_length_b 4.24871078 _cell_length_c 4.24871078 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVBRh _chemical_formula_sum 'Zr1 V1 B1 Rh1' _cell_volume 54.23211073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 4.50643830 4.50643830 4.50643830 1 V V2 1 3.00429220 3.00429220 3.00429220 1 Zr Zr3 1 1.50214610 1.50214610 1.50214610 1 [/CIF]
BRhVZr
F-43m
216
cubic
-43m
7,834.879589
false