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_AlHg3Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37761172 _cell_length_b 5.37761172 _cell_length_c 5.37761172 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlHg3Mo _chemical_formula_sum 'Al1 Hg3 Mo1' _cell_volume 155.51358205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.68880586 2.68880586 2.68880586 1 Hg Hg1 1 2.68880586 0.00000000 2.68880586 1 Hg Hg2 1 2.68880586 2.68880586 0.00000000 1 Hg Hg3 1 0.00000000 2.68880586 2.68880586 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AlHg3Mo
Pm-3m
221
cubic
m-3m
7,738.30688
false
[CIF] data_Mg2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99441667 _cell_length_b 2.99441667 _cell_length_c 8.09973626 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2RuAu _chemical_formula_sum 'Mg2 Ru1 Au1' _cell_volume 72.62653784 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49720834 1.49720834 6.00045650 1 Mg Mg1 1 0.00000000 0.00000000 7.84408736 1 Mg Mg2 1 1.49720834 1.49720834 2.31012991 1 Ru Ru3 1 0.00000000 0.00000000 4.09466680 1 [/CIF]
AuMg2Ru
P4mm
99
tetragonal
4mm
7,925.755341
false
[CIF] data_AgAuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93826985 _cell_length_b 5.93826985 _cell_length_c 5.93826985 _cell_angle_alpha 146.37714470 _cell_angle_beta 146.37714470 _cell_angle_gamma 48.28691492 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgAuBr _chemical_formula_sum 'Ag1 Au1 Br1' _cell_volume 63.93652242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.71753504 1 Au Au1 1 -0.00000000 0.00000000 3.78980941 1 Br Br2 1 0.00000000 -0.00000000 7.16791547 1 [/CIF]
AgAuBr
I4mm
107
tetragonal
4mm
9,992.31319
false
[CIF] data_MgSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41032562 _cell_length_b 6.41032562 _cell_length_c 6.41032562 _cell_angle_alpha 150.12813718 _cell_angle_beta 150.12813718 _cell_angle_gamma 42.75334408 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSnAu _chemical_formula_sum 'Mg1 Sn1 Au1' _cell_volume 65.17856043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.75563756 1 Mg Mg1 1 0.00000000 -0.00000000 4.24170024 1 Sn Sn2 1 0.00000000 -0.00000000 7.87995328 1 [/CIF]
AuMgSn
I4mm
107
tetragonal
4mm
8,661.631579
false
[CIF] data_Ca(FeO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26593558 _cell_length_b 6.26593558 _cell_length_c 6.26593558 _cell_angle_alpha 120.01550809 _cell_angle_beta 119.99625265 _cell_angle_gamma 89.98981601 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(FeO2)2 _chemical_formula_sum 'Ca2 Fe4 O8' _cell_volume 173.94187791 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.56611669 1.56657262 2.21553964 1 Ca Ca1 1 -1.56611669 1.56657262 2.21553964 1 Fe Fe2 1 -0.00000000 1.56657262 5.66235215 1 Fe Fe3 1 3.13223338 1.56657262 -1.23127286 1 Fe Fe4 1 0.00000000 3.13314525 -0.00000000 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 -0.00000000 3.19253715 2.02402840 1 O O7 1 1.47013253 1.56657262 -0.08679598 1 O O8 1 3.13223338 3.07375334 -2.40705089 1 O O9 1 1.66210085 -1.56657262 4.34428331 1 O O10 1 1.47013253 4.69971787 0.08679598 1 O O11 1 1.66210085 1.56657262 4.51787527 1 O O12 1 -0.00000000 0.05939190 6.83813018 1 O O13 1 3.13223338 -0.05939190 2.40705089 1 [/CIF]
Ca2Fe4O8
Imma
74
orthorhombic
mmm
4,119.619868
false
[CIF] data_BaInIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66679804 _cell_length_b 4.66679804 _cell_length_c 3.93284558 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaInIr2 _chemical_formula_sum 'Ba1 In1 Ir2' _cell_volume 85.65345941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.33339902 2.33339902 0.00000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 0.00000000 2.33339902 1.96642279 1 Ir Ir3 1 2.33339902 0.00000000 1.96642279 1 [/CIF]
BaInIr2
P4/mmm
123
tetragonal
4/mmm
12,341.17461
false
[CIF] data_Be2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71602780 _cell_length_b 3.71602780 _cell_length_c 8.21908465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Te _chemical_formula_sum 'Be4 Te2' _cell_volume 98.29060180 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 -0.00000000 2.14544965 7.55186034 1 Be Be1 1 1.85801390 1.07272483 3.44231802 1 Be Be2 1 1.85801390 1.07272483 0.66722431 1 Be Be3 1 -0.00000000 2.14544965 4.77676663 1 Te Te4 1 0.00000000 0.00000000 6.16431349 1 Te Te5 1 0.00000000 0.00000000 2.05477116 1 [/CIF]
Be4Te2
P6_3/mmc
194
hexagonal
6/mmm
4,920.408278
false
[CIF] data_NaHfHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81801437 _cell_length_b 4.81801437 _cell_length_c 7.01092769 _cell_angle_alpha 96.38460720 _cell_angle_beta 96.38460720 _cell_angle_gamma 37.87241435 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfHg2 _chemical_formula_sum 'Na1 Hf1 Hg2' _cell_volume 99.21807079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.14514768 -0.00000000 3.48115433 1 Hg Hg1 1 6.66920253 0.00000000 1.92596333 1 Hg Hg2 1 1.62109284 -0.00000000 5.03634534 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfHg2Na
C2/m
12
monoclinic
2/m
10,086.268386
false
[CIF] data_BMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75787053 _cell_length_b 2.75787053 _cell_length_c 6.63764187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BMoOs2 _chemical_formula_sum 'B1 Mo1 Os2' _cell_volume 50.48490749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 3.31882094 1 Os Os2 1 1.37893526 1.37893526 5.32173747 1 Os Os3 1 1.37893526 1.37893526 1.31590440 1 [/CIF]
BMoOs2
P4/mmm
123
tetragonal
4/mmm
16,025.900615
false
[CIF] data_Ba2CaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95842493 _cell_length_b 5.95842493 _cell_length_c 5.95842493 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CaSi _chemical_formula_sum 'Ba2 Ca1 Si1' _cell_volume 149.58202812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.10662134 2.10662134 2.10662133 1 Ba Ba1 1 6.31986400 6.31986400 6.31986400 1 Ca Ca2 1 4.21324267 4.21324267 4.21324267 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2CaSi
Fm-3m
225
cubic
m-3m
3,805.683468
false
[CIF] data_CoHgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13743305 _cell_length_b 5.13743305 _cell_length_c 5.13743305 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoHgBr2 _chemical_formula_sum 'Co1 Hg1 Br2' _cell_volume 95.87900731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.63271375 3.63271375 3.63271375 1 Br Br1 1 1.81635687 1.81635687 1.81635688 1 Co Co2 1 0.00000000 -0.00000000 0.00000000 1 Hg Hg3 1 5.44907063 5.44907063 5.44907063 1 [/CIF]
Br2CoHg
F-43m
216
cubic
-43m
7,262.443059
false
[CIF] data_LiBiPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04250634 _cell_length_b 5.04250634 _cell_length_c 5.04250634 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBiPtPb _chemical_formula_sum 'Li1 Bi1 Pt1 Pb1' _cell_volume 90.66180515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.34838564 5.34838565 5.34838565 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 3.56559043 3.56559043 3.56559043 1 Pt Pt3 1 1.78279521 1.78279521 1.78279521 1 [/CIF]
BiLiPbPt
F-43m
216
cubic
-43m
11,322.896297
false
[CIF] data_FeRuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68759395 _cell_length_b 3.68759395 _cell_length_c 3.68759395 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeRuO3 _chemical_formula_sum 'Fe1 Ru1 O3' _cell_volume 50.14519002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 O O1 1 1.84379698 0.00000000 0.00000000 1 O O2 1 0.00000000 1.84379698 0.00000000 1 O O3 1 0.00000000 0.00000000 1.84379698 1 Ru Ru4 1 1.84379698 1.84379698 1.84379698 1 [/CIF]
FeO3Ru
Pm-3m
221
cubic
m-3m
6,785.623381
false
[CIF] data_Ba2CaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73462037 _cell_length_b 5.73462037 _cell_length_c 5.73462037 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CaRu _chemical_formula_sum 'Ba2 Ca1 Ru1' _cell_volume 133.35184258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02749448 2.02749448 2.02749448 1 Ba Ba1 1 6.08248343 6.08248343 6.08248343 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 4.05498895 4.05498895 4.05498895 1 [/CIF]
Ba2CaRu
Fm-3m
225
cubic
m-3m
5,177.697223
false
[CIF] data_MoAuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07028994 _cell_length_b 4.07028994 _cell_length_c 4.07028994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoAuO3 _chemical_formula_sum 'Mo1 Au1 O3' _cell_volume 67.43355251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.03514497 2.03514497 2.03514497 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 2.03514497 2.03514497 1 O O3 1 2.03514497 0.00000000 2.03514497 1 O O4 1 2.03514497 2.03514497 0.00000000 1 [/CIF]
AuMoO3
Pm-3m
221
cubic
m-3m
8,395.210939
false
[CIF] data_MgBeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49822624 _cell_length_b 3.49822624 _cell_length_c 5.19227766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBeSe _chemical_formula_sum 'Mg1 Be1 Se1' _cell_volume 55.02807569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.84420549 1 Mg Mg1 1 -0.00000000 2.01970186 1.65078463 1 Se Se2 1 1.74911312 1.00985093 3.88956521 1 [/CIF]
BeMgSe
P3m1
156
trigonal
3m
3,388.10043
false
[CIF] data_ZnNiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.13706617 _cell_length_b 9.13706617 _cell_length_c 9.13706617 _cell_angle_alpha 17.21655283 _cell_angle_beta 17.21655283 _cell_angle_gamma 17.21655283 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiW2 _chemical_formula_sum 'Zn1 Ni1 W2' _cell_volume 58.30992826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 -0.00000000 0.00000000 20.15099997 1 W W2 1 -0.00000000 0.00000000 6.84768912 1 Zn Zn3 1 0.00000000 0.00000000 13.49934455 1 [/CIF]
NiW2Zn
R-3m
166
trigonal
-3m
14,004.059964
false
[CIF] data_AgHg2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33929072 _cell_length_b 4.33929072 _cell_length_c 4.05187917 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHg2Pd _chemical_formula_sum 'Ag1 Hg2 Pd1' _cell_volume 76.29463173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16964536 2.16964536 0.00000000 1 Hg Hg1 1 2.16964536 0.00000000 2.02593959 1 Hg Hg2 1 0.00000000 2.16964536 2.02593959 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgHg2Pd
P4/mmm
123
tetragonal
4/mmm
13,395.555718
false
[CIF] data_OsPdRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41088330 _cell_length_b 4.41088330 _cell_length_c 4.41088330 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural OsPdRhW _chemical_formula_sum 'Os1 Pd1 Rh1 W1' _cell_volume 60.68225403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55948275 1.55948275 1.55948274 1 Pd Pd1 1 4.67844824 4.67844824 4.67844824 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.11896549 3.11896549 3.11896549 1 [/CIF]
OsPdRhW
F-43m
216
cubic
-43m
15,964.321605
false
[CIF] data_YOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87922460 _cell_length_b 2.87922460 _cell_length_c 7.33227759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YOs2 _chemical_formula_sum 'Y1 Os2' _cell_volume 52.64057432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43961230 0.83116055 2.64482446 1 Os Os1 1 0.00000000 1.66232110 4.68745313 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os2Y
P-3m1
164
trigonal
-3m
14,806.07574
false
[CIF] data_Ga2SiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26730399 _cell_length_b 3.26730399 _cell_length_c 6.67028725 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2SiP _chemical_formula_sum 'Ga2 Si1 P1' _cell_volume 71.20715314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63365200 1.63365200 6.51303343 1 Ga Ga1 1 0.00000000 0.00000000 1.68253980 1 P P2 1 1.63365200 1.63365200 3.83927053 1 Si Si3 1 0.00000000 0.00000000 4.64087437 1 [/CIF]
Ga2PSi
P4mm
99
tetragonal
4mm
4,629.212564
false
[CIF] data_BaCr2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31255292 _cell_length_b 3.31255292 _cell_length_c 7.97371483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCr2Te _chemical_formula_sum 'Ba1 Cr2 Te1' _cell_volume 87.49562743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65627646 1.65627646 6.16032606 1 Cr Cr1 1 0.00000000 0.00000000 0.74829223 1 Cr Cr2 1 1.65627646 1.65627646 1.70848067 1 Te Te3 1 0.00000000 0.00000000 3.34347328 1 [/CIF]
BaCr2Te
P4mm
99
tetragonal
4mm
7,001.57614
false
[CIF] data_ScCoAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29469847 _cell_length_b 3.29469847 _cell_length_c 6.19680016 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoAg2 _chemical_formula_sum 'Sc1 Co1 Ag2' _cell_volume 67.26650127 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.64734924 1.64734924 0.03703109 1 Ag Ag1 1 0.00000000 0.00000000 1.64509478 1 Co Co2 1 1.64734924 1.64734924 3.15004229 1 Sc Sc3 1 0.00000000 0.00000000 4.46303208 1 [/CIF]
Ag2CoSc
P4mm
99
tetragonal
4mm
7,890.266791
false
[CIF] data_FeNiPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75734601 _cell_length_b 4.75734601 _cell_length_c 4.75734601 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNiPb2 _chemical_formula_sum 'Fe1 Ni1 Pb2' _cell_volume 76.13410066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 3.36395163 3.36395163 3.36395163 1 Pb Pb2 1 5.04592744 5.04592744 5.04592744 1 Pb Pb3 1 1.68197581 1.68197581 1.68197581 1 [/CIF]
FeNiPb2
Fm-3m
225
cubic
m-3m
11,536.55708
false
[CIF] data_LiTeP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13819002 _cell_length_b 5.13819002 _cell_length_c 5.13819002 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTeP3 _chemical_formula_sum 'Li1 Te1 P3' _cell_volume 135.65333767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.56909501 0.00000000 2.56909501 1 P P1 1 2.56909501 2.56909501 0.00000000 1 P P2 1 0.00000000 2.56909501 2.56909501 1 Te Te3 1 2.56909501 2.56909501 2.56909501 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LiP3Te
Pm-3m
221
cubic
m-3m
2,784.376843
false
[CIF] data_Na2FeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76336189 _cell_length_b 4.76336189 _cell_length_c 4.76336189 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2FeAu _chemical_formula_sum 'Na2 Fe1 Au1' _cell_volume 76.42329070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 5.05230824 5.05230824 5.05230824 1 Fe Fe1 1 3.36820549 3.36820549 3.36820549 1 Na Na2 1 1.68410275 1.68410275 1.68410275 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuFeNa2
F-43m
216
cubic
-43m
6,492.297426
false
[CIF] data_ScTe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68913061 _cell_length_b 3.68913061 _cell_length_c 7.21424795 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTe2Ir _chemical_formula_sum 'Sc1 Te2 Ir1' _cell_volume 98.18363964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.84456530 1.84456530 3.67493307 1 Sc Sc1 1 0.00000000 0.00000000 5.32960048 1 Te Te2 1 1.84456530 1.84456530 6.49355692 1 Te Te3 1 0.00000000 0.00000000 2.53752940 1 [/CIF]
IrScTe2
P4mm
99
tetragonal
4mm
8,327.298302
false
[CIF] data_SiAg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38697221 _cell_length_b 3.38697221 _cell_length_c 6.03619389 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiAg3 _chemical_formula_sum 'Si1 Ag3' _cell_volume 69.24468564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.69348611 1.69348611 1.43483105 1 Ag Ag1 1 0.00000000 0.00000000 3.01809694 1 Ag Ag2 1 1.69348611 1.69348611 4.60136284 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag3Si
P4/mmm
123
tetragonal
4/mmm
8,433.790189
false
[CIF] data_BaTaSnRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01060625 _cell_length_b 5.01060625 _cell_length_c 5.01060625 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTaSnRu _chemical_formula_sum 'Ba1 Ta1 Sn1 Ru1' _cell_volume 88.95202321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.54303366 3.54303366 3.54303366 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.31455049 5.31455049 5.31455049 1 Ta Ta3 1 1.77151683 1.77151683 1.77151683 1 [/CIF]
BaRuSnTa
F-43m
216
cubic
-43m
10,044.303839
false
[CIF] data_NaInP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77254741 _cell_length_b 4.77254741 _cell_length_c 4.77254741 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInP _chemical_formula_sum 'Na1 In1 P1' _cell_volume 76.86626118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 5.06205096 5.06205096 5.06205096 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 3.37470064 3.37470064 3.37470064 1 [/CIF]
InNaP
F-43m
216
cubic
-43m
3,646.18133
false
[CIF] data_Na2Hf _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39468956 _cell_length_b 9.39468956 _cell_length_c 9.39468956 _cell_angle_alpha 161.72190377 _cell_angle_beta 161.72190377 _cell_angle_gamma 25.96117501 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Hf _chemical_formula_sum 'Na2 Hf1' _cell_volume 81.53339981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 0.00000000 0.00000000 6.23135808 1 Na Na2 1 0.00000000 -0.00000000 12.07788148 1 [/CIF]
HfNa2
I4/mmm
139
tetragonal
4/mmm
4,571.628791
false
[CIF] data_SrTe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30419949 _cell_length_b 6.30419949 _cell_length_c 6.30419949 _cell_angle_alpha 134.30936167 _cell_angle_beta 120.38174190 _cell_angle_gamma 78.21199607 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTe2Br _chemical_formula_sum 'Sr1 Te2 Br1' _cell_volume 150.09301092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.89846781 1 Sr Sr1 1 -0.00000000 3.13389459 1.88209122 1 Te Te2 1 -0.00000000 -0.00000000 0.74765362 1 Te Te3 1 2.44757160 -0.00000000 2.25565759 1 [/CIF]
BrSrTe2
Imm2
44
orthorhombic
mm2
4,676.764841
false
[CIF] data_Sr4NiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55604548 _cell_length_b 6.55604548 _cell_length_c 6.55604548 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4NiPt _chemical_formula_sum 'Sr4 Ni1 Pt1' _cell_volume 199.25575607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 2.31791211 2.31791211 2.31791211 1 Sr Sr2 1 3.47975638 3.47975638 5.79189206 1 Sr Sr3 1 3.47975638 5.79189206 3.47975638 1 Sr Sr4 1 5.79189206 3.47975638 3.47975638 1 Sr Sr5 1 5.79189206 5.79189206 5.79189206 1 [/CIF]
NiPtSr4
F-43m
216
cubic
-43m
5,035.704056
false
[CIF] data_BaY2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80119347 _cell_length_b 5.80119347 _cell_length_c 5.80119347 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaY2Br _chemical_formula_sum 'Ba1 Y2 Br1' _cell_volume 138.05020313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.10206324 4.10206324 4.10206324 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 2.05103162 2.05103162 2.05103162 1 Y Y3 1 6.15309486 6.15309486 6.15309486 1 [/CIF]
BaBrY2
Fm-3m
225
cubic
m-3m
4,751.777408
false
[CIF] data_HfCdTcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61402539 _cell_length_b 4.61402539 _cell_length_c 4.61402539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCdTcRh _chemical_formula_sum 'Hf1 Cd1 Tc1 Rh1' _cell_volume 69.45842664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.26260864 3.26260864 3.26260864 1 Hf Hf1 1 1.63130432 1.63130432 1.63130432 1 Rh Rh2 1 4.89391296 4.89391296 4.89391296 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdHfRhTc
F-43m
216
cubic
-43m
11,779.257415
false
[CIF] data_TaNbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58710642 _cell_length_b 4.58710642 _cell_length_c 3.24039682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNbW2 _chemical_formula_sum 'Ta1 Nb1 W2' _cell_volume 68.18295651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 2.29355321 2.29355321 0.00000000 1 W W2 1 2.29355321 0.00000000 1.62019841 1 W W3 1 0.00000000 2.29355321 1.62019841 1 [/CIF]
NbTaW2
P4/mmm
123
tetragonal
4/mmm
15,624.032103
false
[CIF] data_LiFe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96131557 _cell_length_b 5.96131557 _cell_length_c 3.28141998 _cell_angle_alpha 102.91967499 _cell_angle_beta 102.91967499 _cell_angle_gamma 32.44313503 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe2Br _chemical_formula_sum 'Li1 Fe2 Br1' _cell_volume 60.83870514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.34193953 -0.00000000 1.59560923 1 Fe Fe1 1 3.03310837 -0.00000000 0.67502169 1 Fe Fe2 1 7.65077069 -0.00000000 2.51619677 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrFe2Li
C2/m
12
monoclinic
2/m
5,418.838597
false
[CIF] data_TlV2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22759160 _cell_length_b 3.63223625 _cell_length_c 6.41343888 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.69027392 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlV2Se _chemical_formula_sum 'Tl1 V2 Se1' _cell_volume 73.62755998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 0.96404689 0.00000000 3.14020317 1 V V2 1 -0.49045963 1.81611813 4.94972351 1 V V3 1 2.41855340 1.81611813 1.33068282 1 [/CIF]
SeTlV2
P2/m
10
monoclinic
2/m
8,688.096153
false
[CIF] data_N3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72119164 _cell_length_b 3.72119164 _cell_length_c 3.72119164 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N3Cl _chemical_formula_sum 'N3 Cl1' _cell_volume 36.43603500 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.63127984 2.63127984 2.63127984 1 N N1 1 3.94691976 3.94691976 3.94691976 1 N N2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 1.31563992 1.31563992 1.31563992 1 [/CIF]
ClN3
Fm-3m
225
cubic
m-3m
3,530.765879
false
[CIF] data_MgSiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82116730 _cell_length_b 3.89781469 _cell_length_c 5.25287127 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiIr2 _chemical_formula_sum 'Mg1 Si1 Ir2' _cell_volume 57.76260716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.06472692 1 Ir Ir1 1 1.41058365 1.94890735 1.47092020 1 Mg Mg2 1 0.00000000 0.00000000 2.51339747 1 Si Si3 1 1.41058365 1.94890735 4.08313358 1 [/CIF]
Ir2MgSi
Pmm2
25
orthorhombic
mm2
12,557.676725
false
[CIF] data_Be2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10526315 _cell_length_b 4.10526315 _cell_length_c 4.10526315 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2PdRu _chemical_formula_sum 'Be2 Pd1 Ru1' _cell_volume 48.92242814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45142971 1.45142971 1.45142971 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 4.35428912 4.35428912 4.35428912 1 Ru Ru3 1 2.90285941 2.90285941 2.90285941 1 [/CIF]
Be2PdRu
F-43m
216
cubic
-43m
7,654.473127
false
[CIF] data_Ti2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28827798 _cell_length_b 4.28827798 _cell_length_c 4.28827798 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Re _chemical_formula_sum 'Ti2 Re1' _cell_volume 55.76141584 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 4.54840566 4.54840566 4.54840566 1 Ti Ti2 1 1.51613522 1.51613522 1.51613522 1 [/CIF]
ReTi2
Fm-3m
225
cubic
m-3m
8,396.021478
false
[CIF] data_Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48876243 _cell_length_b 4.48876243 _cell_length_c 3.74025924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.99494518 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si _chemical_formula_sum Si4 _cell_volume 67.73822588 _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 Si Si0 1 2.37884960 -2.68736896 0.56115779 1 Si Si1 1 2.37884960 2.68736896 3.17910145 1 Si Si2 1 2.37884960 1.11921254 1.30897183 1 Si Si3 1 2.37884960 -1.11921254 2.43128741 1 [/CIF]
Si4
Cmce
64
orthorhombic
mmm
2,753.958749
false
[CIF] data_ZrInBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53870361 _cell_length_b 4.78447944 _cell_length_c 6.03717082 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.66700313 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrInBr2 _chemical_formula_sum 'Zr1 In1 Br2' _cell_volume 102.00518957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87162031 2.39223972 1.39680602 1 Br Br1 1 0.28096038 2.39223972 4.62800439 1 In In2 1 1.57629035 0.00000000 3.01240521 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2InZr
P2/m
10
monoclinic
2/m
5,955.659904
false
[CIF] data_NaHf2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15192493 _cell_length_b 3.15192493 _cell_length_c 8.60427573 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHf2Be _chemical_formula_sum 'Na1 Hf2 Be1' _cell_volume 85.48030237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.79224477 1 Hf Hf1 1 1.57596246 1.57596246 8.26076310 1 Hf Hf2 1 0.00000000 0.00000000 1.75050668 1 Na Na3 1 1.57596246 1.57596246 4.70717477 1 [/CIF]
BeHf2Na
P4mm
99
tetragonal
4mm
7,556.357528
false
[CIF] data_VNiBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76366571 _cell_length_b 4.76366571 _cell_length_c 3.44743158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNiBi2 _chemical_formula_sum 'V1 Ni1 Bi2' _cell_volume 78.23087899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38183285 1.72371579 1 Bi Bi1 1 2.38183285 0.00000000 1.72371579 1 Ni Ni2 1 2.38183285 2.38183285 0.00000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2NiV
P4/mmm
123
tetragonal
4/mmm
11,199.093158
false
[CIF] data_Sr2TeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07719708 _cell_length_b 4.07719708 _cell_length_c 8.00455059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TeBr _chemical_formula_sum 'Sr2 Te1 Br1' _cell_volume 133.06393513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 2.03859854 2.03859854 2.10660745 1 Sr Sr2 1 2.03859854 2.03859854 5.89794314 1 Te Te3 1 0.00000000 0.00000000 4.00227529 1 [/CIF]
BrSr2Te
P4/mmm
123
tetragonal
4/mmm
4,776.360806
false
[CIF] data_In2BPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39558196 _cell_length_b 5.43019095 _cell_length_c 5.43019095 _cell_angle_alpha 43.82573592 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2BPd _chemical_formula_sum 'In2 B1 Pd1' _cell_volume 69.33359062 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.68414292 1 In In1 1 1.69779098 -0.00000000 1.06830692 1 In In2 1 0.00000000 -0.00000000 4.18829861 1 Pd Pd3 1 1.69779098 -0.00000000 8.06568736 1 [/CIF]
BIn2Pd
Amm2
38
orthorhombic
mm2
8,307.536285
false
[CIF] data_PmSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62083400 _cell_length_b 3.62083400 _cell_length_c 3.62083400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmSe _chemical_formula_sum 'Pm1 Se1' _cell_volume 47.47072276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81041700 1.81041700 1.81041700 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PmSe
Pm-3m
221
cubic
m-3m
7,834.183002
false
[CIF] data_VSi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35012604 _cell_length_b 4.35012604 _cell_length_c 2.86400828 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.70986346 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSi2Pd _chemical_formula_sum 'V1 Si2 Pd1' _cell_volume 54.19317751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 3.05688972 0.00000000 0.00000000 1 Si Si1 1 1.52844486 1.54749974 1.43200414 1 Si Si2 1 1.52844486 -1.54749974 1.43200414 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PdSi2V
Cmmm
65
orthorhombic
mmm
6,542.886518
false
[CIF] data_KMnNiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43433384 _cell_length_b 4.43433384 _cell_length_c 4.43433384 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMnNiW _chemical_formula_sum 'K1 Mn1 Ni1 W1' _cell_volume 61.65526388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 3.13554753 3.13554753 3.13554753 1 Ni Ni2 1 1.56777377 1.56777376 1.56777377 1 W W3 1 4.70332130 4.70332130 4.70332130 1 [/CIF]
KMnNiW
F-43m
216
cubic
-43m
9,064.711998
false
[CIF] data_KSrV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72641875 _cell_length_b 5.72641875 _cell_length_c 3.99825216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrV2 _chemical_formula_sum 'K1 Sr1 V2' _cell_volume 131.11017186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 2.86320937 2.86320937 0.00000000 1 V V2 1 2.86320937 0.00000000 1.99912608 1 V V3 1 0.00000000 2.86320937 1.99912608 1 [/CIF]
KSrV2
P4/mmm
123
tetragonal
4/mmm
2,895.285575
false
[CIF] data_AlHgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40889548 _cell_length_b 4.40889548 _cell_length_c 5.57011644 _cell_angle_alpha 101.84737477 _cell_angle_beta 101.84737477 _cell_angle_gamma 40.51337716 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlHgPd2 _chemical_formula_sum 'Al1 Hg1 Pd2' _cell_volume 68.63257503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.52672602 0.00000000 2.71755025 1 Pd Pd2 1 5.81375943 -0.00000000 1.15442632 1 Pd Pd3 1 1.23969261 -0.00000000 4.28067417 1 [/CIF]
AlHgPd2
C2/m
12
monoclinic
2/m
10,655.589782
false
[CIF] data_InCo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95028583 _cell_length_b 2.95028583 _cell_length_c 6.46332710 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCo2Ru _chemical_formula_sum 'In1 Co2 Ru1' _cell_volume 56.25800435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47514291 1.47514291 0.05679526 1 Co Co1 1 0.00000000 0.00000000 1.35556271 1 In In2 1 1.47514291 1.47514291 3.13636593 1 Ru Ru3 1 0.00000000 0.00000000 5.14626669 1 [/CIF]
Co2InRu
P4mm
99
tetragonal
4mm
9,851.259561
false
[CIF] data_K2BiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95489373 _cell_length_b 5.95489373 _cell_length_c 5.95489373 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BiPb _chemical_formula_sum 'K2 Bi1 Pb1' _cell_volume 149.31624147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.31611861 6.31611861 6.31611861 1 K K1 1 2.10537287 2.10537287 2.10537287 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 4.21074574 4.21074574 4.21074574 1 [/CIF]
BiK2Pb
F-43m
216
cubic
-43m
5,497.943921
false
[CIF] data_Mn2CdBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22330817 _cell_length_b 3.22330817 _cell_length_c 8.08552499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CdBr _chemical_formula_sum 'Mn2 Cd1 Br1' _cell_volume 84.00630499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.35903166 1 Cd Cd1 1 1.61165409 1.61165409 6.69553002 1 Mn Mn2 1 0.00000000 0.00000000 0.30316595 1 Mn Mn3 1 1.61165409 1.61165409 1.77055977 1 [/CIF]
BrCdMn2
P4mm
99
tetragonal
4mm
5,973.382742
false
[CIF] data_Tl3CrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27131343 _cell_length_b 5.27131343 _cell_length_c 5.27131343 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3CrRu _chemical_formula_sum 'Tl3 Cr1 Ru1' _cell_volume 146.47264356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 2.63565672 2.63565672 2.63565672 1 Tl Tl1 1 2.63565672 0.00000000 2.63565672 1 Tl Tl2 1 2.63565672 2.63565672 0.00000000 1 Tl Tl3 1 0.00000000 2.63565672 2.63565672 1 Cr Cr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrRuTl3
Pm-3m
221
cubic
m-3m
8,686.479404
false
[CIF] data_RhAu4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47209207 _cell_length_b 5.47209207 _cell_length_c 5.47209207 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhAu4Se _chemical_formula_sum 'Rh1 Au4 Se1' _cell_volume 115.86311222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.83494475 4.83494475 2.90376207 1 Au Au1 1 4.83494475 2.90376207 4.83494475 1 Au Au2 1 2.90376207 4.83494475 4.83494475 1 Au Au3 1 2.90376207 2.90376207 2.90376207 1 Rh Rh4 1 5.80403012 5.80403012 5.80403012 1 Se Se5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au4RhSe
F-43m
216
cubic
-43m
13,898.103264
false
[CIF] data_RbNp2Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25822987 _cell_length_b 5.25822987 _cell_length_c 5.25822987 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNp2Ta _chemical_formula_sum 'Rb1 Np2 Ta1' _cell_volume 102.80250719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 5.57719500 5.57719500 5.57719500 1 Np Np1 1 1.85906500 1.85906500 1.85906500 1 Rb Rb2 1 -0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 3.71813000 3.71813000 3.71813000 1 [/CIF]
Np2RbTa
Fm-3m
225
cubic
m-3m
11,959.719619
false
[CIF] data_NaCrCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73108568 _cell_length_b 2.73108568 _cell_length_c 7.51225472 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCrCo2 _chemical_formula_sum 'Na1 Cr1 Co2' _cell_volume 56.03262330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.36554284 1.36554284 2.36544231 1 Co Co1 1 1.36554284 1.36554284 5.14681241 1 Cr Cr2 1 0.00000000 0.00000000 3.75612736 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2CrNa
P4/mmm
123
tetragonal
4/mmm
5,715.219493
false
[CIF] data_Ga2MoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44310539 _cell_length_b 4.44310539 _cell_length_c 4.44310539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2MoP _chemical_formula_sum 'Ga2 Mo1 P1' _cell_volume 62.02186855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.71262493 4.71262493 4.71262493 1 Ga Ga1 1 3.14174995 3.14174995 3.14174995 1 Mo Mo2 1 1.57087497 1.57087497 1.57087498 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga2MoP
F-43m
216
cubic
-43m
7,131.903822
false
[CIF] data_HfZnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62906908 _cell_length_b 3.62906908 _cell_length_c 7.04724583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZnTe2 _chemical_formula_sum 'Hf1 Zn1 Te2' _cell_volume 92.81323076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 3.52362291 1 Te Te1 1 1.81453454 1.81453454 5.17014876 1 Te Te2 1 1.81453454 1.81453454 1.87709707 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfTe2Zn
P4/mmm
123
tetragonal
4/mmm
8,928.958182
false
[CIF] data_TiIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74217404 _cell_length_b 2.74217404 _cell_length_c 8.72229201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.79869314 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiIrRu2 _chemical_formula_sum 'Ti1 Ir1 Ru2' _cell_volume 59.05025059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.36114600 1 Ru Ru1 1 1.45721388 0.00000000 6.65066331 1 Ru Ru2 1 1.45721388 0.00000000 2.07162870 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrRu2Ti
Cmmm
65
orthorhombic
mmm
12,435.683522
false
[CIF] data_BaSnW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48154270 _cell_length_b 4.91575808 _cell_length_c 5.17674177 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSnW2 _chemical_formula_sum 'Ba1 Sn1 W2' _cell_volume 88.59694147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74077135 0.00000000 2.58837089 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 2.45787904 2.58837089 1 W W3 1 1.74077135 2.45787904 0.00000000 1 [/CIF]
BaSnW2
Pmmm
47
orthorhombic
mmm
11,690.092545
false
[CIF] data_HfMgMnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49340451 _cell_length_b 4.49340451 _cell_length_c 4.49340451 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMgMnPt _chemical_formula_sum 'Hf1 Mg1 Mn1 Pt1' _cell_volume 64.15219978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.17731680 3.17731680 3.17731680 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 4.76597520 4.76597520 4.76597520 1 Pt Pt3 1 1.58865840 1.58865840 1.58865840 1 [/CIF]
HfMgMnPt
F-43m
216
cubic
-43m
11,720.882461
false
[CIF] data_LaAlO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77907338 _cell_length_b 3.77907338 _cell_length_c 3.77907338 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlO3 _chemical_formula_sum 'La1 Al1 O3' _cell_volume 53.97044198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 1.88953669 1.88953669 1.88953669 1 O O2 1 1.88953669 0.00000000 0.00000000 1 O O3 1 0.00000000 1.88953669 0.00000000 1 O O4 1 0.00000000 0.00000000 1.88953669 1 [/CIF]
AlLaO3
Pm-3m
221
cubic
m-3m
6,580.726998
false
[CIF] data_ZrGaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87865726 _cell_length_b 3.13716377 _cell_length_c 6.40545013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaNi2 _chemical_formula_sum 'Zr1 Ga1 Ni2' _cell_volume 57.84646244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 1.43932863 1.56858189 5.04230975 1 Ni Ni2 1 1.43932863 1.56858189 1.36314038 1 Zr Zr3 1 0.00000000 0.00000000 3.20272507 1 [/CIF]
GaNi2Zr
Pmmm
47
orthorhombic
mmm
7,989.843243
false
[CIF] data_SnSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18966112 _cell_length_b 6.18966112 _cell_length_c 6.18966112 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSb _chemical_formula_sum 'Sn4 Sb4' _cell_volume 237.13770745 _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 Sb Sb0 1 6.10821224 3.01338168 0.08144888 1 Sb Sb1 1 3.17627944 3.17627944 3.17627944 1 Sb Sb2 1 0.08144888 6.10821224 3.01338168 1 Sb Sb3 1 3.01338168 0.08144888 6.10821224 1 Sn Sn4 1 3.18002153 0.08519097 3.00963959 1 Sn Sn5 1 6.10447015 6.10447015 6.10447015 1 Sn Sn6 1 3.00963959 3.18002153 0.08519097 1 Sn Sn7 1 0.08519097 3.00963959 3.18002153 1 [/CIF]
Sb4Sn4
P2_13
198
cubic
23
6,735.492784
false
[CIF] data_Al2TeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59162526 _cell_length_b 4.59162526 _cell_length_c 4.59162526 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TeOs _chemical_formula_sum 'Al2 Te1 Os1' _cell_volume 68.45171164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.87015404 4.87015404 4.87015404 1 Al Al1 1 1.62338468 1.62338468 1.62338468 1 Os Os2 1 3.24676936 3.24676936 3.24676936 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2OsTe
Fm-3m
225
cubic
m-3m
9,019.159851
false
[CIF] data_NaCa2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44555631 _cell_length_b 6.44555631 _cell_length_c 3.77927794 _cell_angle_alpha 104.68719725 _cell_angle_beta 104.68719725 _cell_angle_gamma 107.62836786 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCa2Cl _chemical_formula_sum 'Na1 Ca2 Cl1' _cell_volume 135.13741224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.09126734 2.60112518 1.70652744 1 Ca Ca1 1 1.09126734 -2.60112518 1.70652744 1 Cl Cl2 1 3.80549435 0.00000000 0.00000000 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca2ClNa
C2/m
12
monoclinic
2/m
1,703.071467
false
[CIF] data_FeCo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91954856 _cell_length_b 4.91954856 _cell_length_c 4.91954856 _cell_angle_alpha 148.71334871 _cell_angle_beta 129.71194617 _cell_angle_gamma 60.42858135 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCo2Ru _chemical_formula_sum 'Fe1 Co2 Ru1' _cell_volume 47.15237939 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.32654674 0.00000000 2.01003514 1 Co Co1 1 0.00000000 2.09029232 2.24118936 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.00000000 0.00000000 4.25122450 1 [/CIF]
Co2FeRu
Immm
71
orthorhombic
mmm
9,676.823075
false
[CIF] data_LiZr4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93293275 _cell_length_b 5.93293275 _cell_length_c 5.93293275 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZr4Br _chemical_formula_sum 'Li1 Zr4 Br1' _cell_volume 147.67034145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.29282547 6.29282547 6.29282547 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 5.27190949 5.27190949 3.11852447 1 Zr Zr3 1 5.27190949 3.11852447 5.27190949 1 Zr Zr4 1 3.11852447 5.27190949 5.27190949 1 Zr Zr5 1 3.11852447 3.11852447 3.11852447 1 [/CIF]
BrLiZr4
F-43m
216
cubic
-43m
5,079.784953
false
[CIF] data_HoTc2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48007058 _cell_length_b 4.48007058 _cell_length_c 4.48007058 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoTc2Ni _chemical_formula_sum 'Ho1 Tc2 Ni1' _cell_volume 63.58278856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 3.16788829 3.16788829 3.16788829 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.58394414 1.58394414 1.58394414 1 Tc Tc3 1 4.75183243 4.75183243 4.75183243 1 [/CIF]
HoNiTc2
Fm-3m
225
cubic
m-3m
11,006.298358
false
[CIF] data_BaTeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40089520 _cell_length_b 5.40089520 _cell_length_c 5.40089520 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTeP _chemical_formula_sum 'Ba1 Te1 P1' _cell_volume 111.39924635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.81900962 3.81900962 3.81900962 1 P P1 1 0.00000000 -0.00000000 0.00000000 1 Te Te2 1 1.90950481 1.90950481 1.90950481 1 [/CIF]
BaPTe
F-43m
216
cubic
-43m
4,410.754931
false
[CIF] data_TlGaRePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60809954 _cell_length_b 4.60809954 _cell_length_c 4.60809954 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlGaRePd _chemical_formula_sum 'Tl1 Ga1 Re1 Pd1' _cell_volume 69.19115116 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 3.25841843 3.25841843 3.25841843 1 Re Re2 1 1.62920921 1.62920921 1.62920922 1 Tl Tl3 1 4.88762764 4.88762764 4.88762765 1 [/CIF]
GaPdReTl
F-43m
216
cubic
-43m
13,601.201443
false
[CIF] data_CaMo2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53834635 _cell_length_b 4.53834635 _cell_length_c 4.53834635 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMo2P _chemical_formula_sum 'Ca1 Mo2 P1' _cell_volume 66.09641617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60454774 1.60454774 1.60454774 1 Mo Mo1 1 4.81364322 4.81364322 4.81364322 1 Mo Mo2 1 3.20909548 3.20909548 3.20909548 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CaMo2P
F-43m
216
cubic
-43m
6,606.634815
false
[CIF] data_SrTe2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46530703 _cell_length_b 6.46530703 _cell_length_c 6.46530703 _cell_angle_alpha 139.04942643 _cell_angle_beta 139.04942643 _cell_angle_gamma 59.29949460 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTe2As _chemical_formula_sum 'Sr1 Te2 As1' _cell_volume 114.95502877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 2.26158597 -0.00000000 2.80938840 1 Te Te2 1 0.00000000 -0.00000000 5.61877680 1 Te Te3 1 0.00000000 2.26158597 2.80938840 1 [/CIF]
AsSrTe2
I-4m2
119
tetragonal
-42m
6,034.32711
false
[CIF] data_LiCdRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42036488 _cell_length_b 4.42036488 _cell_length_c 4.42036488 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdRe2 _chemical_formula_sum 'Li1 Cd1 Re2' _cell_volume 61.07442131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12566998 3.12566998 3.12566998 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 1.56283499 1.56283499 1.56283499 1 Re Re3 1 4.68850497 4.68850497 4.68850497 1 [/CIF]
CdLiRe2
Fm-3m
225
cubic
m-3m
13,370.518085
false
[CIF] data_HfPtBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23844337 _cell_length_b 4.55246532 _cell_length_c 5.53659787 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPtBr2 _chemical_formula_sum 'Hf1 Pt1 Br2' _cell_volume 81.62551501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Br Br1 1 1.61922169 0.00000000 2.76829893 1 Hf Hf2 1 1.61922169 2.27623266 0.00000000 1 Pt Pt3 1 0.00000000 2.27623266 2.76829893 1 [/CIF]
Br2HfPt
Pmmm
47
orthorhombic
mmm
10,850.793999
false
[CIF] data_BaFeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05595744 _cell_length_b 5.05595744 _cell_length_c 2.97123956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeIr2 _chemical_formula_sum 'Ba1 Fe1 Ir2' _cell_volume 75.95292224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.52797872 2.52797872 0.00000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 0.00000000 2.52797872 1.48561978 1 Ir Ir3 1 2.52797872 0.00000000 1.48561978 1 [/CIF]
BaFeIr2
P4/mmm
123
tetragonal
4/mmm
12,628.050373
false
[CIF] data_TiTl2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04922586 _cell_length_b 4.04922586 _cell_length_c 5.98935745 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTl2Sb _chemical_formula_sum 'Ti1 Tl2 Sb1' _cell_volume 98.20288269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.00000000 2.99467872 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 2.02461293 2.02461293 1.44203088 1 Tl Tl3 1 2.02461293 2.02461293 4.54732657 1 [/CIF]
SbTiTl2
P4/mmm
123
tetragonal
4/mmm
9,780.213598
false
[CIF] data_VCo2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67048245 _cell_length_b 3.56954170 _cell_length_c 5.27564478 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo2Pt _chemical_formula_sum 'V1 Co2 Pt1' _cell_volume 50.28954820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.33524123 1.78477085 0.06645487 1 Co Co1 1 0.00000000 0.00000000 1.13551422 1 Pt Pt2 1 1.33524123 1.78477085 2.63582313 1 V V3 1 0.00000000 0.00000000 4.07567500 1 [/CIF]
Co2PtV
Pmm2
25
orthorhombic
mm2
12,015.552356
false
[CIF] data_LiTiV2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45330282 _cell_length_b 6.45330282 _cell_length_c 6.02511660 _cell_angle_alpha 102.45792158 _cell_angle_beta 102.45792158 _cell_angle_gamma 27.10636129 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiV2O6 _chemical_formula_sum 'Li1 Ti1 V2 O6' _cell_volume 111.47829077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.27850779 -0.00000000 4.90062788 1 Ti Ti1 1 3.56504669 -0.00000000 3.70862740 1 V V2 1 12.37121161 -0.00000000 0.15498585 1 V V3 1 7.88495385 -0.00000000 1.98570006 1 O O4 1 5.19263668 -0.00000000 4.67612428 1 O O5 1 9.90674514 -0.00000000 2.54873327 1 O O6 1 1.73346560 -0.00000000 0.57275324 1 O O7 1 9.40292121 -0.00000000 5.13266898 1 O O8 1 1.57289955 -0.00000000 3.36910199 1 O O9 1 5.95431912 0.00000000 1.37334409 1 [/CIF]
Li2O12Ti2V4
Cm
8
monoclinic
m
3,763.937835
false
[CIF] data_Na2YZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30859412 _cell_length_b 3.30859412 _cell_length_c 10.92087249 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.99683155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2YZn _chemical_formula_sum 'Na2 Y1 Zn1' _cell_volume 113.03752949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92138486 0.00000000 2.42749711 1 Na Na1 1 1.92138486 0.00000000 8.49337538 1 Y Y2 1 0.00000000 0.00000000 5.46043624 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Na2YZn
Cmmm
65
orthorhombic
mmm
2,941.93002
false
[CIF] data_LaZn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29451153 _cell_length_b 3.29451153 _cell_length_c 7.75002663 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZn2Au _chemical_formula_sum 'La1 Zn2 Au1' _cell_volume 84.11728725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.87501331 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.64725577 1.64725577 2.32250791 1 Zn Zn3 1 1.64725577 1.64725577 5.42751872 1 [/CIF]
AuLaZn2
P4/mmm
123
tetragonal
4/mmm
9,211.670464
false
[CIF] data_Mg2TePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63753626 _cell_length_b 4.63753626 _cell_length_c 3.75131636 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.57241549 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2TePd _chemical_formula_sum 'Mg2 Te1 Pd1' _cell_volume 80.64821492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 1.61696433 -1.66196028 1.87565818 1 Mg Mg1 1 1.61696433 1.66196028 1.87565818 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 3.23392867 0.00000000 0.00000000 1 [/CIF]
Mg2PdTe
Cmmm
65
orthorhombic
mmm
5,819.32479
false
[CIF] data_YTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29945963 _cell_length_b 9.29945963 _cell_length_c 9.29945963 _cell_angle_alpha 19.85402126 _cell_angle_beta 19.85402126 _cell_angle_gamma 19.85402126 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTc2Sn _chemical_formula_sum 'Y1 Tc2 Sn1' _cell_volume 81.13825420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 -0.00000000 -0.00000000 7.12103765 1 Tc Tc1 1 -0.00000000 0.00000000 0.23776677 1 Tc Tc2 1 -0.00000000 -0.00000000 20.24084692 1 Y Y3 1 -0.00000000 0.00000000 13.41041012 1 [/CIF]
SnTc2Y
R3m
160
trigonal
3m
8,297.312456
false
[CIF] data_LaTiTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95182150 _cell_length_b 4.95182150 _cell_length_c 4.95182150 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTiTe _chemical_formula_sum 'La1 Ti1 Te1' _cell_volume 85.85783733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.25219984 5.25219984 5.25219984 1 Te Te1 1 1.75073328 1.75073328 1.75073328 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaTeTi
F-43m
216
cubic
-43m
6,080.141128
false
[CIF] data_TcPPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81250670 _cell_length_b 4.81250670 _cell_length_c 2.78989584 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.32096532 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcPPd2 _chemical_formula_sum 'Tc1 P1 Pd2' _cell_volume 58.40682727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 1.28718963 2.03302682 1.39494792 1 Pd Pd2 1 1.28718963 -2.03302681 1.39494792 1 Tc Tc3 1 2.57437926 0.00000000 0.00000000 1 [/CIF]
PPd2Tc
Cmmm
65
orthorhombic
mmm
9,743.721965
false
[CIF] data_MgZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01219207 _cell_length_b 5.01219207 _cell_length_c 5.01219207 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZr3 _chemical_formula_sum 'Mg1 Zr3' _cell_volume 89.03650762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 1.77207750 1.77207750 1.77207750 1 Zr Zr2 1 3.54415500 3.54415500 3.54415500 1 Zr Zr3 1 5.31623250 5.31623250 5.31623250 1 [/CIF]
MgZr3
Fm-3m
225
cubic
m-3m
5,557.298491
false
[CIF] data_Li2SbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48193445 _cell_length_b 3.48193445 _cell_length_c 5.89190593 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SbMo _chemical_formula_sum 'Li2 Sb1 Mo1' _cell_volume 71.43268670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.07953637 1 Li Li1 1 1.74096722 1.74096722 1.46883565 1 Mo Mo2 1 0.00000000 0.00000000 3.03554758 1 Sb Sb3 1 1.74096722 1.74096722 4.25393935 1 [/CIF]
Li2MoSb
P4mm
99
tetragonal
4mm
5,383.868697
false
[CIF] data_Mn2PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71672389 _cell_length_b 2.71672389 _cell_length_c 7.50112345 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.65956064 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2PdAu _chemical_formula_sum 'Mn2 Pd1 Au1' _cell_volume 55.30307449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.87591563 -0.00000000 1.74803375 1 Mn Mn1 1 0.00000000 0.00000000 7.17184903 1 Mn Mn2 1 1.87591563 -0.00000000 5.87798033 1 Pd Pd3 1 0.00000000 0.00000000 3.95494559 1 [/CIF]
AuMn2Pd
Cmm2
35
orthorhombic
mm2
12,408.691495
false
[CIF] data_GaPtW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86473242 _cell_length_b 4.86473242 _cell_length_c 4.95087810 _cell_angle_alpha 95.44718608 _cell_angle_beta 95.44718608 _cell_angle_gamma 32.70393391 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaPtW2 _chemical_formula_sum 'Ga1 Pt1 W2' _cell_volume 62.99380938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.41882381 0.00000000 2.43557782 1 Pt Pt1 1 6.82279936 -0.00000000 1.29020593 1 W W2 1 -0.44053270 -0.00000000 4.87824220 1 W W3 1 1.97830220 -0.00000000 3.71245185 1 [/CIF]
GaPtW2
Cm
8
monoclinic
m
16,672.580734
false
[CIF] data_Zn2PPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83963590 _cell_length_b 4.83963590 _cell_length_c 4.44492027 _cell_angle_alpha 94.16156024 _cell_angle_beta 94.16156024 _cell_angle_gamma 34.91727778 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2PPd _chemical_formula_sum 'Zn2 P1 Pd1' _cell_volume 59.41874523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 4.44762184 -0.00000000 2.21601992 1 Zn Zn2 1 1.96125847 0.00000000 3.30438450 1 Zn Zn3 1 6.93398521 0.00000000 1.12765533 1 [/CIF]
PPdZn2
C2/m
12
monoclinic
2/m
7,493.927984
false
[CIF] data_ZrAlSnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01151073 _cell_length_b 5.01151073 _cell_length_c 5.01151073 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlSnHg _chemical_formula_sum 'Zr1 Al1 Sn1 Hg1' _cell_volume 89.00020262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.77183661 1.77183661 1.77183661 1 Sn Sn2 1 5.31550983 5.31550983 5.31550983 1 Zr Zr3 1 3.54367322 3.54367322 3.54367322 1 [/CIF]
AlHgSnZr
F-43m
216
cubic
-43m
8,162.847019
false
[CIF] data_AgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15905285 _cell_length_b 5.15905285 _cell_length_c 5.15905285 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgPt _chemical_formula_sum 'Ag4 Pt4' _cell_volume 137.31245458 _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 Ag Ag0 1 2.08434815 2.08434815 2.08434815 1 Ag Ag1 1 0.49517827 3.07470470 4.66387458 1 Ag Ag2 1 3.07470470 4.66387458 0.49517827 1 Ag Ag3 1 4.66387458 0.49517827 3.07470470 1 Pt Pt4 1 0.51005162 0.51005162 0.51005162 1 Pt Pt5 1 2.06947481 4.64900123 3.08957804 1 Pt Pt6 1 4.64900123 3.08957804 2.06947481 1 Pt Pt7 1 3.08957804 2.06947481 4.64900123 1 [/CIF]
Ag4Pt4
P2_13
198
cubic
23
14,654.576381
false
[CIF] data_SrLiCdPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40889306 _cell_length_b 5.40889306 _cell_length_c 5.40889306 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiCdPb _chemical_formula_sum 'Sr1 Li1 Cd1 Pb1' _cell_volume 111.89487276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.91233248 1.91233248 1.91233248 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 3.82466496 3.82466496 3.82466496 1 Sr Sr3 1 5.73699744 5.73699744 5.73699744 1 [/CIF]
CdLiPbSr
F-43m
216
cubic
-43m
6,146.383381
false
[CIF] data_LiInCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39447463 _cell_length_b 4.39447463 _cell_length_c 4.39447463 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInCu _chemical_formula_sum 'Li1 In1 Cu1' _cell_volume 60.00754875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.10736281 3.10736281 3.10736281 1 In In1 1 4.66104422 4.66104422 4.66104422 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuInLi
F-43m
216
cubic
-43m
5,127.791389
false
[CIF] data_BeInCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03613751 _cell_length_b 6.03613751 _cell_length_c 5.87478574 _cell_angle_alpha 106.77075026 _cell_angle_beta 106.77075026 _cell_angle_gamma 29.65329493 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeInCl2 _chemical_formula_sum 'Be1 In1 Cl2' _cell_volume 101.07272272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71900633 0.00000000 5.36383027 1 Cl Cl1 1 8.92531997 0.00000000 4.77124113 1 Cl Cl2 1 8.25485079 0.00000000 0.84183726 1 In In3 1 5.89284720 0.00000000 3.04055831 1 [/CIF]
BeCl2In
Cm
8
monoclinic
m
3,199.350222
false
[CIF] data_KAgSnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30761345 _cell_length_b 5.30761345 _cell_length_c 5.30761345 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAgSnHg _chemical_formula_sum 'K1 Ag1 Sn1 Hg1' _cell_volume 105.72625748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.75304946 3.75304946 3.75304946 1 Hg Hg1 1 1.87652473 1.87652473 1.87652473 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 5.62957419 5.62957419 5.62957419 1 [/CIF]
AgHgKSn
F-43m
216
cubic
-43m
7,323.192527
false