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_SnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68863808 _cell_length_b 5.68863808 _cell_length_c 5.68863808 _cell_angle_alpha 55.84840591 _cell_angle_beta 55.84840591 _cell_angle_gamma 55.84840591 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnSe _chemical_formula_sum 'Sn2 Se2' _cell_volume 117.64143544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.00000000 0.00000000 13.16224399 1 Se Se1 1 -0.00000000 -0.00000000 1.19332082 1 Sn Sn2 1 -0.00000000 0.00000000 9.58993907 1 Sn Sn3 1 -0.00000000 -0.00000000 4.76562575 1 [/CIF]
Se2Sn2
R-3m
166
trigonal
-3m
5,580.325603
false
[CIF] data_Si2SnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10257211 _cell_length_b 5.10257211 _cell_length_c 5.42345050 _cell_angle_alpha 111.81162465 _cell_angle_beta 111.81162465 _cell_angle_gamma 37.27166752 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2SnP _chemical_formula_sum 'Si2 Sn1 P1' _cell_volume 78.66552569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 1.07326266 0.00000000 4.30303842 1 Si Si1 1 9.62204407 0.00000000 0.05187966 1 Si Si2 1 6.71067620 0.00000000 0.60875068 1 Sn Sn3 1 3.57927932 0.00000000 2.52001020 1 [/CIF]
PSi2Sn
Cm
8
monoclinic
m
4,345.358038
false
[CIF] data_YAgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62656709 _cell_length_b 3.62656709 _cell_length_c 7.47887593 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAgCl2 _chemical_formula_sum 'Y1 Ag1 Cl2' _cell_volume 98.36209290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81328354 1.81328354 5.64011194 1 Cl Cl1 1 0.00000000 0.00000000 6.81328305 1 Cl Cl2 1 1.81328354 1.81328354 2.25112228 1 Y Y3 1 0.00000000 0.00000000 3.99267255 1 [/CIF]
AgCl2Y
P4mm
99
tetragonal
4mm
4,518.947973
false
[CIF] data_Li2LaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94795993 _cell_length_b 3.94795993 _cell_length_c 5.39740941 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2LaNi _chemical_formula_sum 'Li2 La1 Ni1' _cell_volume 84.12611515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 1.97397997 1.97397997 0.00000000 1 Li Li1 1 1.97397997 0.00000000 2.69870471 1 Li Li2 1 0.00000000 1.97397997 2.69870471 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaLi2Ni
P4/mmm
123
tetragonal
4/mmm
4,174.354727
false
[CIF] data_V2CoRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20487233 _cell_length_b 4.20487233 _cell_length_c 4.20487233 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CoRe _chemical_formula_sum 'V2 Co1 Re1' _cell_volume 52.57066190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 2.97329374 2.97329374 2.97329374 1 V V2 1 4.45994061 4.45994061 4.45994061 1 V V3 1 1.48664687 1.48664687 1.48664687 1 [/CIF]
CoReV2
Fm-3m
225
cubic
m-3m
10,961.352805
false
[CIF] data_BaMgHgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63235757 _cell_length_b 5.63235757 _cell_length_c 5.63235757 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgHgPb _chemical_formula_sum 'Ba1 Mg1 Hg1 Pb1' _cell_volume 126.34430073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.98267823 3.98267823 3.98267823 1 Hg Hg1 1 1.99133911 1.99133912 1.99133912 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 5.97401735 5.97401735 5.97401735 1 [/CIF]
BaHgMgPb
F-43m
216
cubic
-43m
7,483.894967
false
[CIF] data_FeSiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16200978 _cell_length_b 3.16200978 _cell_length_c 7.36930635 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSiSb2 _chemical_formula_sum 'Fe1 Si1 Sb2' _cell_volume 73.68057855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.68465317 1 Sb Sb1 1 1.58100489 1.58100489 5.27528759 1 Sb Sb2 1 1.58100489 1.58100489 2.09401876 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeSb2Si
P4/mmm
123
tetragonal
4/mmm
7,379.751336
false
[CIF] data_FeCoTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22336453 _cell_length_b 4.22336453 _cell_length_c 4.22336453 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCoTcMo _chemical_formula_sum 'Fe1 Co1 Tc1 Mo1' _cell_volume 53.26730287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.98636970 2.98636970 2.98636970 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 1.49318485 1.49318485 1.49318485 1 Tc Tc3 1 4.47955455 4.47955455 4.47955455 1 [/CIF]
CoFeMoTc
F-43m
216
cubic
-43m
9,652.762332
false
[CIF] data_ZnCd2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08672681 _cell_length_b 3.08672681 _cell_length_c 8.51551263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCd2As _chemical_formula_sum 'Zn1 Cd2 As1' _cell_volume 81.13480291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.25775631 1 Cd Cd1 1 1.54336341 1.54336341 6.50732228 1 Cd Cd2 1 1.54336341 1.54336341 2.00819035 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsCd2Zn
P4/mmm
123
tetragonal
4/mmm
7,472.773461
false
[CIF] data_Hg4Br3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.05349916 _cell_length_b 14.05349916 _cell_length_c 14.05349916 _cell_angle_alpha 164.63911030 _cell_angle_beta 164.63911030 _cell_angle_gamma 21.78964968 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg4Br3 _chemical_formula_sum 'Hg4 Br3' _cell_volume 194.73266723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000000 0.00000000 19.25457818 1 Br Br2 1 -0.00000000 0.00000000 8.34581366 1 Hg Hg3 1 -0.00000000 0.00000000 23.65549543 1 Hg Hg4 1 0.00000000 -0.00000000 3.94489641 1 Hg Hg5 1 -0.00000000 0.00000000 15.77098672 1 Hg Hg6 1 -0.00000000 0.00000000 11.82940512 1 [/CIF]
Br3Hg4
I4/mmm
139
tetragonal
4/mmm
8,886.034844
false
[CIF] data_NiP2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21354609 _cell_length_b 7.21354609 _cell_length_c 7.21354609 _cell_angle_alpha 23.14544617 _cell_angle_beta 23.14544617 _cell_angle_gamma 23.14544617 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiP2Os _chemical_formula_sum 'Ni1 P2 Os1' _cell_volume 50.90641607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 0.00000000 10.52600738 1 P P2 1 0.00000000 -0.00000000 5.33381046 1 P P3 1 0.00000000 -0.00000000 15.71820431 1 [/CIF]
NiOsP2
R-3m
166
trigonal
-3m
10,140.437167
false
[CIF] data_Al2TlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23305501 _cell_length_b 3.23305501 _cell_length_c 8.83926633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2TlIn _chemical_formula_sum 'Al2 Tl1 In1' _cell_volume 92.39371050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.34992932 1 Al Al1 1 1.61652751 1.61652751 1.96513376 1 In In2 1 0.00000000 0.00000000 4.08719269 1 Tl Tl3 1 1.61652751 1.61652751 6.85664382 1 [/CIF]
Al2InTl
P4mm
99
tetragonal
4mm
6,706.759554
false
[CIF] data_BaTc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26678948 _cell_length_b 6.26678948 _cell_length_c 6.26678948 _cell_angle_alpha 148.98191836 _cell_angle_beta 127.86073677 _cell_angle_gamma 61.91707078 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTc2Sn _chemical_formula_sum 'Ba1 Tc2 Sn1' _cell_volume 99.20142118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.67567951 0.00000000 5.27553487 1 Sn Sn1 1 -0.00000000 0.00000000 8.43735951 1 Tc Tc2 1 1.67567951 0.00000000 0.38017515 1 Tc Tc3 1 -0.00000000 0.00000000 2.02899479 1 [/CIF]
BaSnTc2
Imm2
44
orthorhombic
mm2
7,597.014741
false
[CIF] data_CoReSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91604417 _cell_length_b 5.91604417 _cell_length_c 5.91604417 _cell_angle_alpha 151.73675285 _cell_angle_beta 151.73675285 _cell_angle_gamma 40.39785594 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReSn _chemical_formula_sum 'Co1 Re1 Sn1' _cell_volume 46.33431128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.13558972 1 Re Re1 1 0.00000000 0.00000000 7.19335063 1 Sn Sn2 1 -0.00000000 0.00000000 3.77546845 1 [/CIF]
CoReSn
I4mm
107
tetragonal
4mm
13,039.747768
false
[CIF] data_TlReRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57014063 _cell_length_b 4.57014063 _cell_length_c 4.57014063 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlReRhW _chemical_formula_sum 'Tl1 Re1 Rh1 W1' _cell_volume 67.49532525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61578872 1.61578872 1.61578872 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 4.84736615 4.84736615 4.84736615 1 W W3 1 3.23157743 3.23157743 3.23157743 1 [/CIF]
ReRhTlW
F-43m
216
cubic
-43m
16,664.006774
false
[CIF] data_HfSc2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59821665 _cell_length_b 3.59821665 _cell_length_c 6.33547956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSc2W _chemical_formula_sum 'Hf1 Sc2 W1' _cell_volume 82.02648693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 1.79910833 1.79910833 1.78010719 1 Sc Sc2 1 1.79910833 1.79910833 4.55537237 1 W W3 1 0.00000000 0.00000000 3.16773978 1 [/CIF]
HfSc2W
P4/mmm
123
tetragonal
4/mmm
9,155.155175
false
[CIF] data_AlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.91389285 _cell_length_b 17.91389285 _cell_length_c 17.91389285 _cell_angle_alpha 9.49786820 _cell_angle_beta 9.49786820 _cell_angle_gamma 9.49786820 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlAg _chemical_formula_sum 'Al4 Ag4' _cell_volume 135.86863854 _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 0.00000000 -0.00000000 36.88007220 1 Ag Ag1 1 -0.00000000 -0.00000000 16.61547446 1 Ag Ag2 1 0.00000000 0.00000000 30.04197703 1 Ag Ag3 1 0.00000000 0.00000000 23.45356964 1 Al Al4 1 0.00000000 0.00000000 50.10077223 1 Al Al5 1 0.00000000 0.00000000 10.01652631 1 Al Al6 1 0.00000000 -0.00000000 43.47902036 1 Al Al7 1 0.00000000 0.00000000 3.39477443 1 [/CIF]
Ag4Al4
R-3m
166
trigonal
-3m
6,592.345709
false
[CIF] data_Au3NCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88469813 _cell_length_b 4.88469813 _cell_length_c 4.88469813 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au3NCl _chemical_formula_sum 'Au3 N1 Cl1' _cell_volume 116.55024469 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 2.44234907 0.00000000 2.44234907 1 Au Au2 1 2.44234907 2.44234907 0.00000000 1 Au Au3 1 0.00000000 2.44234907 2.44234907 1 Cl Cl4 1 2.44234907 2.44234907 2.44234907 1 [/CIF]
Au3ClN
Pm-3m
221
cubic
m-3m
9,123.462717
false
[CIF] data_Sc2SiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49226198 _cell_length_b 8.49226198 _cell_length_c 8.49226198 _cell_angle_alpha 21.63372442 _cell_angle_beta 21.63372442 _cell_angle_gamma 21.63372442 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SiTc _chemical_formula_sum 'Sc2 Si1 Tc1' _cell_volume 72.94706425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 -0.00000000 -0.00000000 18.74592624 1 Sc Sc1 1 -0.00000000 0.00000000 6.12546898 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 -0.00000000 12.43569761 1 [/CIF]
Sc2SiTc
R-3m
166
trigonal
-3m
4,937.508855
false
[CIF] data_Ta2TcPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25316898 _cell_length_b 5.25316898 _cell_length_c 4.84324512 _cell_angle_alpha 107.90032896 _cell_angle_beta 107.90032896 _cell_angle_gamma 36.06891519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcPb _chemical_formula_sum 'Ta2 Tc1 Pb1' _cell_volume 74.46499303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 7.18202088 0.00000000 1.21148666 1 Ta Ta1 1 8.35209417 -0.00000000 4.49266604 1 Ta Ta2 1 1.18982802 0.00000000 3.41573631 1 Tc Tc3 1 4.33761332 -0.00000000 2.33821246 1 [/CIF]
PbTa2Tc
Cm
8
monoclinic
m
14,896.172094
false
[CIF] data_Ga2AgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92611463 _cell_length_b 4.92611463 _cell_length_c 4.92611463 _cell_angle_alpha 124.95965898 _cell_angle_beta 124.95965898 _cell_angle_gamma 81.60486172 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2AgAs _chemical_formula_sum 'Ga2 Ag1 As1' _cell_volume 77.27677935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.27616471 0.00000000 1.86445393 1 As As1 1 0.00000000 0.00000000 3.72890785 1 Ga Ga2 1 -0.00000000 2.27616471 1.86445392 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgAsGa2
I-4m2
119
tetragonal
-42m
6,924.268054
false
[CIF] data_YPa2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33521889 _cell_length_b 5.33521889 _cell_length_c 5.33521889 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPa2Sb _chemical_formula_sum 'Y1 Pa2 Sb1' _cell_volume 107.38453199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pa Pa0 1 5.65885419 5.65885419 5.65885419 1 Pa Pa1 1 1.88628473 1.88628473 1.88628473 1 Sb Sb2 1 3.77256946 3.77256946 3.77256946 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pa2SbY
Fm-3m
225
cubic
m-3m
10,402.867734
false
[CIF] data_AlBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03287969 _cell_length_b 5.03287969 _cell_length_c 5.03287969 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBi2 _chemical_formula_sum 'Al1 Bi2' _cell_volume 90.14354836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 5.33817504 5.33817504 5.33817504 1 Bi Bi2 1 1.77939168 1.77939168 1.77939168 1 [/CIF]
AlBi2
Fm-3m
225
cubic
m-3m
8,196.306325
false
[CIF] data_Na2GeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83016964 _cell_length_b 3.92885452 _cell_length_c 5.87357309 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.28671778 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2GeSe _chemical_formula_sum 'Na2 Ge1 Se1' _cell_volume 88.36429353 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 1.89885738 1.96442726 1.57390340 1 Na Na2 1 1.79941780 1.96442726 4.29818862 1 Se Se3 1 -0.06594723 0.00000000 2.93604601 1 [/CIF]
GeNa2Se
P2/m
10
monoclinic
2/m
3,712.908568
false
[CIF] data_NiAs2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62087374 _cell_length_b 4.62087374 _cell_length_c 4.53209906 _cell_angle_alpha 103.36978988 _cell_angle_beta 103.36978988 _cell_angle_gamma 42.39884323 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiAs2Pd _chemical_formula_sum 'Ni1 As2 Pd1' _cell_volume 63.21304645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.53496001 0.00000000 4.07073596 1 As As1 1 6.16562504 0.00000000 1.46341323 1 Ni Ni2 1 3.69308660 -0.00000000 1.98620928 1 Pd Pd3 1 1.33704839 0.00000000 3.45587739 1 [/CIF]
As2NiPd
Cm
8
monoclinic
m
8,273.572751
false
[CIF] data_LiTlAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33653898 _cell_length_b 3.67632686 _cell_length_c 6.27715320 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTlAg2 _chemical_formula_sum 'Li1 Tl1 Ag2' _cell_volume 76.99686599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.15265974 1 Ag Ag1 1 1.66826949 1.83816343 1.62577063 1 Li Li2 1 0.00000000 0.00000000 2.97496160 1 Tl Tl3 1 1.66826949 1.83816343 4.66233784 1 [/CIF]
Ag2LiTl
Pmm2
25
orthorhombic
mm2
9,210.127802
false
[CIF] data_ZnIn2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56422230 _cell_length_b 3.56422230 _cell_length_c 7.16278125 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIn2As _chemical_formula_sum 'Zn1 In2 As1' _cell_volume 90.99368524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.58139063 1 In In1 1 1.78211115 1.78211115 5.35011189 1 In In2 1 1.78211115 1.78211115 1.81266936 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsIn2Zn
P4/mmm
123
tetragonal
4/mmm
6,750.972174
false
[CIF] data_LaW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38504877 _cell_length_b 5.38504877 _cell_length_c 5.38504877 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaW3 _chemical_formula_sum 'La2 W6' _cell_volume 156.15968439 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 2.69252439 2.69252439 2.69252439 1 La La1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 2.69252439 4.03878658 0.00000000 1 W W3 1 2.69252439 1.34626219 0.00000000 1 W W4 1 4.03878658 0.00000000 2.69252439 1 W W5 1 0.00000000 2.69252439 4.03878658 1 W W6 1 0.00000000 2.69252439 1.34626219 1 W W7 1 1.34626219 0.00000000 2.69252439 1 [/CIF]
La2W6
Pm-3n
223
cubic
m-3m
14,683.411662
false
[CIF] data_YHfMnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68681734 _cell_length_b 4.68681734 _cell_length_c 4.68681734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfMnFe _chemical_formula_sum 'Y1 Hf1 Mn1 Fe1' _cell_volume 72.79793915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.31408032 3.31408032 3.31408032 1 Hf Hf1 1 1.65704016 1.65704016 1.65704016 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 4.97112048 4.97112048 4.97112048 1 [/CIF]
FeHfMnY
F-43m
216
cubic
-43m
8,626.354491
false
[CIF] data_Mn2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70844947 _cell_length_b 2.70844947 _cell_length_c 7.06390898 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.12032210 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2RuW _chemical_formula_sum 'Mn2 Ru1 W1' _cell_volume 51.78322812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.82993162 1 Mn Mn1 1 1.87940033 0.00000000 5.45302784 1 Ru Ru2 1 0.00000000 0.00000000 3.71151835 1 W W3 1 1.87940033 0.00000000 1.66529457 1 [/CIF]
Mn2RuW
Cmm2
35
orthorhombic
mm2
12,659.653506
false
[CIF] data_InTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48932454 _cell_length_b 4.48932454 _cell_length_c 2.92606848 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTcMo _chemical_formula_sum 'In1 Tc1 Mo1' _cell_volume 51.07132468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.24466229 1.29595635 2.90426509 1 Mo Mo1 1 0.00000000 0.00000000 1.20314435 1 Tc Tc2 1 0.00000002 2.59191272 1.74472753 1 [/CIF]
InMoTc
P3m1
156
trigonal
3m
10,069.108561
false
[CIF] data_MgTaBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13000700 _cell_length_b 5.13000700 _cell_length_c 5.13000700 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaBr2 _chemical_formula_sum 'Mg1 Ta1 Br2' _cell_volume 95.46383485 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.62746274 3.62746274 3.62746274 1 Br Br1 1 1.81373137 1.81373137 1.81373137 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 5.44119411 5.44119411 5.44119411 1 [/CIF]
Br2MgTa
F-43m
216
cubic
-43m
6,350.026205
false
[CIF] data_BaLiTaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85194367 _cell_length_b 4.85194367 _cell_length_c 4.85194367 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLiTaPt _chemical_formula_sum 'Ba1 Li1 Ta1 Pt1' _cell_volume 80.76668393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.71542114 1.71542114 1.71542113 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 5.14626341 5.14626341 5.14626341 1 Ta Ta3 1 3.43084227 3.43084227 3.43084227 1 [/CIF]
BaLiPtTa
F-43m
216
cubic
-43m
10,697.211214
false
[CIF] data_BaGa2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39486252 _cell_length_b 4.39486252 _cell_length_c 6.50799067 _cell_angle_alpha 109.69040271 _cell_angle_beta 109.69040271 _cell_angle_gamma 59.44610698 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGa2Os _chemical_formula_sum 'Ba1 Ga2 Os1' _cell_volume 99.76786490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.14452930 -0.00000000 1.63561998 1 Ga Ga1 1 5.08190633 -0.00000000 5.08458425 1 Ga Ga2 1 0.00682692 0.00000000 3.97881807 1 Os Os3 1 2.53744882 -0.00000000 4.29646539 1 [/CIF]
BaGa2Os
Cm
8
monoclinic
m
7,772.810679
false
[CIF] data_YGaTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35559926 _cell_length_b 5.35559926 _cell_length_c 5.35559926 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaTe3 _chemical_formula_sum 'Y1 Ga1 Te3' _cell_volume 153.61167283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.67779963 2.67779963 2.67779963 1 Te Te1 1 0.00000000 2.67779963 0.00000000 1 Te Te2 1 0.00000000 0.00000000 2.67779963 1 Te Te3 1 2.67779963 0.00000000 0.00000000 1 Ga Ga4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaTe3Y
Pm-3m
221
cubic
m-3m
5,852.834883
false
[CIF] data_PrZn(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71654738 _cell_length_b 5.36949111 _cell_length_c 5.31741047 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrZn(CoO3)2 _chemical_formula_sum 'Pr2 Zn2 Co4 O12' _cell_volume 220.32122700 _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 Pr Pr0 1 0.00000000 3.82955379 0.02660279 1 Pr Pr1 1 3.85827369 1.53993732 2.68530803 1 Zn Zn2 1 0.00000000 1.10734175 2.54865707 1 Zn Zn3 1 3.85827369 4.26214936 5.20736230 1 Co Co4 1 5.78242183 1.31573014 5.28377817 1 Co Co5 1 1.93412555 1.31573014 5.28377817 1 Co Co6 1 1.92414814 4.05376097 2.62507293 1 Co Co7 1 5.79239925 4.05376097 2.62507293 1 O O8 1 3.85827369 1.03191790 0.40923823 1 O O9 1 6.23460741 5.35384208 1.16910453 1 O O10 1 1.48193997 5.35384208 1.16910453 1 O O11 1 1.47557544 2.49372658 1.71758739 1 O O12 1 6.24097195 2.49372658 1.71758739 1 O O13 1 3.85827369 3.89520452 1.93997080 1 O O14 1 0.00000000 4.33757321 3.06794346 1 O O15 1 5.34021366 0.01564903 3.82780977 1 O O16 1 2.37633372 0.01564903 3.82780977 1 O O17 1 5.33384913 2.87576453 4.37629263 1 O O18 1 2.38269825 2.87576453 4.37629263 1 O O19 1 0.00000000 1.47428660 4.59867604 1 [/CIF]
Co4O12Pr2Zn2
Pmn2_1
31
orthorhombic
mm2
6,333.266431
false
[CIF] data_LiTi2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21398221 _cell_length_b 3.21398221 _cell_length_c 5.79786233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi2Tc _chemical_formula_sum 'Li1 Ti2 Tc1' _cell_volume 59.89007210 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.98970000 1 Tc Tc1 1 1.60699111 1.60699111 4.35623899 1 Ti Ti2 1 0.00000000 0.00000000 5.63594955 1 Ti Ti3 1 1.60699111 1.60699111 1.51276728 1 [/CIF]
LiTcTi2
P4mm
99
tetragonal
4mm
5,589.130986
false
[CIF] data_K2TaTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64470923 _cell_length_b 5.64470923 _cell_length_c 5.64470923 _cell_angle_alpha 121.57435751 _cell_angle_beta 121.57435751 _cell_angle_gamma 87.29409870 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TaTl _chemical_formula_sum 'K2 Ta1 Tl1' _cell_volume 124.00065397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 2.75492847 -0.00000000 2.04227083 1 Ta Ta2 1 0.00000000 0.00000000 4.08454166 1 Tl Tl3 1 -0.00000000 2.75492847 2.04227083 1 [/CIF]
K2TaTl
I-4m2
119
tetragonal
-42m
6,207.273611
false
[CIF] data_LiOs2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59434319 _cell_length_b 4.59434319 _cell_length_c 4.59434319 _cell_angle_alpha 129.86987489 _cell_angle_beta 129.86987489 _cell_angle_gamma 73.61487682 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiOs2Pt _chemical_formula_sum 'Li1 Os2 Pt1' _cell_volume 55.74212658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 1.94638041 1.83923870 1 Os Os2 1 0.00000000 -0.00000000 3.67847740 1 Pt Pt3 1 1.94638041 0.00000000 1.83923870 1 [/CIF]
LiOs2Pt
I-4m2
119
tetragonal
-42m
17,352.384749
false
[CIF] data_V3SnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59299703 _cell_length_b 4.59299703 _cell_length_c 4.59299703 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3SnGe _chemical_formula_sum 'V3 Sn1 Ge1' _cell_volume 96.89212789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 2.29649852 2.29649852 2.29649852 1 V V2 1 0.00000000 2.29649852 0.00000000 1 V V3 1 0.00000000 0.00000000 2.29649852 1 V V4 1 2.29649852 0.00000000 0.00000000 1 [/CIF]
GeSnV3
Pm-3m
221
cubic
m-3m
5,898.468899
false
[CIF] data_V2AgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78059280 _cell_length_b 4.78059280 _cell_length_c 4.78059280 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2AgBi _chemical_formula_sum 'V2 Ag1 Bi1' _cell_volume 77.25565207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 3.38038959 3.38038959 3.38038959 1 V V2 1 5.07058439 5.07058439 5.07058439 1 V V3 1 1.69019480 1.69019480 1.69019480 1 [/CIF]
AgBiV2
Fm-3m
225
cubic
m-3m
9,000.24997
false
[CIF] data_Y2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42441171 _cell_length_b 3.42441171 _cell_length_c 6.89077198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2TcRu _chemical_formula_sum 'Y2 Tc1 Ru1' _cell_volume 80.80529610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 3.44538599 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.71220586 1.71220586 1.75119791 1 Y Y3 1 1.71220586 1.71220586 5.13957407 1 [/CIF]
RuTcY2
P4/mmm
123
tetragonal
4/mmm
7,763.495675
false
[CIF] data_ZrMoN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13889928 _cell_length_b 4.13889928 _cell_length_c 4.13889928 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMoN3 _chemical_formula_sum 'Zr1 Mo1 N3' _cell_volume 70.90136135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06944964 2.06944964 2.06944964 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 0.00000000 2.06944964 0.00000000 1 N N3 1 0.00000000 0.00000000 2.06944964 1 N N4 1 2.06944964 0.00000000 0.00000000 1 [/CIF]
MoN3Zr
Pm-3m
221
cubic
m-3m
5,368.054365
false
[CIF] data_HfSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49933629 _cell_length_b 4.49933629 _cell_length_c 4.49933629 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSbRu _chemical_formula_sum 'Hf1 Sb1 Ru1' _cell_volume 64.40659873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.18151120 3.18151120 3.18151120 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 4.77226680 4.77226680 4.77226680 1 [/CIF]
HfRuSb
F-43m
216
cubic
-43m
10,346.882948
false
[CIF] data_Hf2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12381306 _cell_length_b 6.12381306 _cell_length_c 6.12381306 _cell_angle_alpha 149.37304726 _cell_angle_beta 149.37304726 _cell_angle_gamma 43.86248716 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Zn _chemical_formula_sum 'Hf2 Zn1' _cell_volume 59.43446299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.48927670 1 Hf Hf1 1 0.00000000 0.00000000 3.87202208 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2Zn
I4/mmm
139
tetragonal
4/mmm
11,800.313234
false
[CIF] data_Hg2GeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59286577 _cell_length_b 6.59286577 _cell_length_c 6.59286577 _cell_angle_alpha 153.62557717 _cell_angle_beta 137.49036673 _cell_angle_gamma 50.72272507 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2GeRh _chemical_formula_sum 'Hg2 Ge1 Rh1' _cell_volume 85.66184639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.09912642 1 Hg Hg1 1 -0.00000000 2.39002188 5.94566722 1 Hg Hg2 1 -0.00000000 -0.00000000 3.64453904 1 Rh Rh3 1 -0.00000000 2.39002188 0.18308926 1 [/CIF]
GeHg2Rh
Imm2
44
orthorhombic
mm2
11,179.71727
false
[CIF] data_HgB2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03569974 _cell_length_b 3.03569974 _cell_length_c 5.80813124 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgB2Mo _chemical_formula_sum 'Hg1 B2 Mo1' _cell_volume 53.52467611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51784987 1.51784987 0.86365918 1 B B1 1 1.51784987 1.51784987 4.94447206 1 Hg Hg2 1 0.00000000 0.00000000 2.90406562 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2HgMo
P4/mmm
123
tetragonal
4/mmm
9,870.905801
false
[CIF] data_Tl2CuSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25745121 _cell_length_b 5.25745121 _cell_length_c 5.25745121 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CuSb _chemical_formula_sum 'Tl2 Cu1 Sb1' _cell_volume 102.75684337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 1.85878970 1.85878970 1.85878970 1 Tl Tl2 1 3.71757940 3.71757940 3.71757940 1 Tl Tl3 1 5.57636910 5.57636910 5.57636910 1 [/CIF]
CuSbTl2
F-43m
216
cubic
-43m
9,600.146602
false
[CIF] data_Cu3Ag5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.99244127 _cell_length_b 8.99244127 _cell_length_c 2.63271723 _cell_angle_alpha 95.60040918 _cell_angle_beta 95.60040918 _cell_angle_gamma 145.95226763 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Ag5 _chemical_formula_sum 'Cu3 Ag5' _cell_volume 112.37785600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87757241 -2.14960461 1.24107480 1 Ag Ag1 1 2.63271723 -0.00000000 0.00000000 1 Ag Ag2 1 3.51028964 2.14960461 1.24107480 1 Ag Ag3 1 3.51028964 -2.14960461 1.24107480 1 Ag Ag4 1 0.87757241 2.14960461 1.24107480 1 Cu Cu5 1 2.63271723 -4.29920923 0.00000000 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 2.63271723 4.29920923 0.00000000 1 [/CIF]
Ag5Cu3
C2/m
12
monoclinic
2/m
10,786.454649
false
[CIF] data_TcNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61252000 _cell_length_b 3.61252000 _cell_length_c 3.61252000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcNi3 _chemical_formula_sum 'Tc1 Ni3' _cell_volume 47.14447247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.80626000 1.80626000 0.00000000 1 Ni Ni1 1 1.80626000 0.00000000 1.80626000 1 Ni Ni2 1 0.00000000 1.80626000 1.80626000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ni3Tc
Pm-3m
221
cubic
m-3m
9,685.666974
false
[CIF] data_AlTlIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51039041 _cell_length_b 5.23876043 _cell_length_c 5.23876043 _cell_angle_alpha 33.37412669 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTlIr2 _chemical_formula_sum 'Al1 Tl1 Ir2' _cell_volume 68.09508537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.87322361 1 Ir Ir1 1 2.25519520 0.00000000 1.83199461 1 Ir Ir2 1 0.00000000 -0.00000000 8.11026327 1 Tl Tl3 1 2.25519520 -0.00000000 4.47237487 1 [/CIF]
AlIr2Tl
Amm2
38
orthorhombic
mm2
15,016.664105
false
[CIF] data_Li2VRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25402036 _cell_length_b 5.25402036 _cell_length_c 5.25402036 _cell_angle_alpha 146.89410150 _cell_angle_beta 134.66578786 _cell_angle_gamma 57.27328417 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VRh _chemical_formula_sum 'Li2 V1 Rh1' _cell_volume 55.90482404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02477515 2.22341911 1 Li Li1 1 1.49687726 0.00000000 2.38791193 1 Rh Rh2 1 0.00000000 0.00000000 4.61133104 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Li2RhV
Immm
71
orthorhombic
mmm
4,982.048721
false
[CIF] data_TiBeGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30552803 _cell_length_b 4.30552803 _cell_length_c 4.30552803 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeGaPt _chemical_formula_sum 'Ti1 Be1 Ga1 Pt1' _cell_volume 56.43704501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.52223404 1.52223404 1.52223404 1 Pt Pt2 1 4.56670211 4.56670211 4.56670211 1 Ti Ti3 1 3.04446807 3.04446807 3.04446807 1 [/CIF]
BeGaPtTi
F-43m
216
cubic
-43m
9,464.926314
false
[CIF] data_Ti5Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16092833 _cell_length_b 5.16092833 _cell_length_c 5.16092833 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Fe _chemical_formula_sum 'Ti5 Fe1' _cell_volume 97.20049722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 1.82466371 1.82466371 1.82466371 1 Ti Ti1 1 2.73469191 2.73469191 4.56396293 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 4.56396293 2.73469191 2.73469191 1 Ti Ti4 1 4.56396293 4.56396293 4.56396293 1 Ti Ti5 1 2.73469191 4.56396293 2.73469191 1 [/CIF]
FeTi5
F-43m
216
cubic
-43m
5,042.751176
false
[CIF] data_CoRuW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87526109 _cell_length_b 3.87526109 _cell_length_c 3.77746861 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoRuW2 _chemical_formula_sum 'Co1 Ru1 W2' _cell_volume 56.72869586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 1.93763054 1.93763054 0.00000000 1 W W2 1 1.93763054 0.00000000 1.88873431 1 W W3 1 0.00000000 1.93763054 1.88873431 1 [/CIF]
CoRuW2
P4/mmm
123
tetragonal
4/mmm
15,446.125576
false
[CIF] data_HoInO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09713621 _cell_length_b 4.09713621 _cell_length_c 4.09713621 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoInO3 _chemical_formula_sum 'Ho1 In1 O3' _cell_volume 68.77667992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04856811 2.04856811 2.04856811 1 In In1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 2.04856811 0.00000000 0.00000000 1 O O3 1 0.00000000 2.04856811 0.00000000 1 O O4 1 0.00000000 0.00000000 2.04856811 1 [/CIF]
HoInO3
Pm-3m
221
cubic
m-3m
7,913.087707
false
[CIF] data_TePt2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88355820 _cell_length_b 3.00159954 _cell_length_c 8.55858452 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePt2W _chemical_formula_sum 'Te1 Pt2 W1' _cell_volume 74.07700516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 1.50079977 6.07213727 1 Pt Pt1 1 0.00000000 1.50079977 2.48644725 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.44177910 0.00000000 4.27929226 1 [/CIF]
Pt2TeW
Pmmm
47
orthorhombic
mmm
15,727.707858
false
[CIF] data_KLiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12586237 _cell_length_b 4.12586237 _cell_length_c 6.48770812 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiCl2 _chemical_formula_sum 'K1 Li1 Cl2' _cell_volume 110.43857044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06293119 2.06293119 5.67996439 1 Cl Cl1 1 0.00000000 0.00000000 2.94619341 1 K K2 1 2.06293119 2.06293119 2.33410247 1 Li Li3 1 0.00000000 0.00000000 5.25900997 1 [/CIF]
Cl2KLi
P4mm
99
tetragonal
4mm
1,758.373352
false
[CIF] data_NiBiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62601090 _cell_length_b 4.62601090 _cell_length_c 4.62601090 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiBiP2 _chemical_formula_sum 'Ni1 Bi1 P2' _cell_volume 70.00111513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.63554184 1.63554184 1.63554184 1 Ni Ni1 1 3.27108368 3.27108368 3.27108368 1 P P2 1 4.90662552 4.90662552 4.90662552 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiNiP2
F-43m
216
cubic
-43m
7,819.14809
false
[CIF] data_LaHfMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31431822 _cell_length_b 5.31431822 _cell_length_c 5.31431822 _cell_angle_alpha 132.78022909 _cell_angle_beta 132.78022909 _cell_angle_gamma 68.99949642 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfMn2 _chemical_formula_sum 'La1 Hf1 Mn2' _cell_volume 79.36302115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.12842234 -0.00000000 2.18984103 1 La La1 1 0.00000000 0.00000000 4.37968205 1 Mn Mn2 1 -0.00000000 2.12842234 2.18984103 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfLaMn2
I-4m2
119
tetragonal
-42m
8,939.945923
false
[CIF] data_HfTi4As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36104129 _cell_length_b 5.36104129 _cell_length_c 5.36104129 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTi4As _chemical_formula_sum 'Hf1 Ti4 As1' _cell_volume 108.95131048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 1.89541432 1.89541432 1.89541432 1 Ti Ti2 1 2.86390832 2.86390832 4.71774898 1 Ti Ti3 1 2.86390832 4.71774898 2.86390832 1 Ti Ti4 1 4.71774898 2.86390832 2.86390832 1 Ti Ti5 1 4.71774898 4.71774898 4.71774898 1 [/CIF]
AsHfTi4
F-43m
216
cubic
-43m
6,780.459569
false
[CIF] data_Hf2ZnCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27209176 _cell_length_b 3.96060759 _cell_length_c 6.14639343 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ZnCl _chemical_formula_sum 'Hf2 Zn1 Cl1' _cell_volume 79.65401024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.09172106 1 Hf Hf1 1 1.63604588 1.98030380 5.90727150 1 Hf Hf2 1 0.00000000 0.00000000 1.63839960 1 Zn Zn3 1 1.63604588 1.98030380 2.72859142 1 [/CIF]
ClHf2Zn
Pmm2
25
orthorhombic
mm2
9,543.981143
false
[CIF] data_LiHfW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37444050 _cell_length_b 5.37444050 _cell_length_c 5.37444050 _cell_angle_alpha 143.39807390 _cell_angle_beta 132.92599169 _cell_angle_gamma 61.06280956 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfW2 _chemical_formula_sum 'Li1 Hf1 W2' _cell_volume 67.06953964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.62927885 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 2.14623586 2.33569764 1 W W3 1 1.68761954 -0.00000000 2.29358120 1 [/CIF]
HfLiW2
Immm
71
orthorhombic
mmm
13,694.383338
false
[CIF] data_AgSb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87379924 _cell_length_b 4.87379924 _cell_length_c 4.87379924 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSb2W _chemical_formula_sum 'Ag1 Sb2 W1' _cell_volume 81.86304765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 5.16944474 5.16944474 5.16944474 1 Sb Sb2 1 1.72314824 1.72314824 1.72314825 1 W W3 1 3.44629649 3.44629649 3.44629649 1 [/CIF]
AgSb2W
Fm-3m
225
cubic
m-3m
10,856.758466
false
[CIF] data_Ti2MnPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04820957 _cell_length_b 3.04820957 _cell_length_c 7.51512500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2MnPb _chemical_formula_sum 'Ti2 Mn1 Pb1' _cell_volume 69.82739704 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 0.00000000 0.00000000 3.75756250 1 Ti Ti2 1 1.52410479 1.52410479 6.10202862 1 Ti Ti3 1 1.52410479 1.52410479 1.41309638 1 [/CIF]
MnPbTi2
P4/mmm
123
tetragonal
4/mmm
8,510.420505
false
[CIF] data_ZnCrAgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54673794 _cell_length_b 4.54673794 _cell_length_c 4.54673794 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrAgAu _chemical_formula_sum 'Zn1 Cr1 Ag1 Au1' _cell_volume 66.46373953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.82254385 4.82254385 4.82254385 1 Au Au1 1 3.21502923 3.21502923 3.21502923 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 1.60751462 1.60751462 1.60751462 1 [/CIF]
AgAuCrZn
F-43m
216
cubic
-43m
10,548.573511
false
[CIF] data_Ce2InCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39794595 _cell_length_b 8.39794595 _cell_length_c 3.16102054 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2InCu2 _chemical_formula_sum 'Ce4 In2 Cu4' _cell_volume 222.93254202 _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 Ce Ce0 1 5.21876049 1.01978752 0.00000000 1 Ce Ce1 1 3.17918546 7.37815843 0.00000000 1 Ce Ce2 1 7.37815843 5.21876049 0.00000000 1 Ce Ce3 1 1.01978752 3.17918546 0.00000000 1 In In4 1 4.19897298 4.19897298 0.00000000 1 In In5 1 0.00000000 0.00000000 0.00000000 1 Cu Cu6 1 1.41790525 5.61687822 1.58051027 1 Cu Cu7 1 6.98004070 2.78106773 1.58051027 1 Cu Cu8 1 2.78106773 1.41790525 1.58051027 1 Cu Cu9 1 5.61687822 6.98004070 1.58051027 1 [/CIF]
Ce4Cu4In2
P4/mbm
127
tetragonal
4/mmm
7,778.471294
false
[CIF] data_ScMnTlAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80655173 _cell_length_b 4.80655173 _cell_length_c 4.80655173 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMnTlAu _chemical_formula_sum 'Sc1 Mn1 Tl1 Au1' _cell_volume 78.52100751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 3.39874532 3.39874532 3.39874532 1 Mn Mn1 1 1.69937266 1.69937266 1.69937266 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 5.09811798 5.09811798 5.09811798 1 [/CIF]
AuMnScTl
F-43m
216
cubic
-43m
10,600.156333
false
[CIF] data_LiP2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90465783 _cell_length_b 3.90465783 _cell_length_c 3.45733844 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiP2Ir _chemical_formula_sum 'Li1 P2 Ir1' _cell_volume 52.71180150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.95232892 1.95232892 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.00000000 1.95232892 1.72866922 1 P P3 1 1.95232892 0.00000000 1.72866922 1 [/CIF]
IrLiP2
P4/mmm
123
tetragonal
4/mmm
8,225.405142
false
[CIF] data_Al4ReAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08140883 _cell_length_b 5.08140883 _cell_length_c 5.08140883 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4ReAg _chemical_formula_sum 'Al4 Re1 Ag1' _cell_volume 92.77637837 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 1 2.69293267 4.49326461 4.49326461 1 Al Al2 1 4.49326461 4.49326461 2.69293267 1 Al Al3 1 4.49326461 2.69293267 4.49326461 1 Al Al4 1 2.69293267 2.69293267 2.69293267 1 Re Re5 1 5.38964796 5.38964796 5.38964796 1 [/CIF]
AgAl4Re
F-43m
216
cubic
-43m
7,195.139167
false
[CIF] data_Mg3Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46031285 _cell_length_b 4.46031285 _cell_length_c 4.46031285 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Zr _chemical_formula_sum 'Mg3 Zr1' _cell_volume 88.73520657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 2.23015643 2.23015643 0.00000000 1 Mg Mg1 1 2.23015643 0.00000000 2.23015643 1 Mg Mg2 1 0.00000000 2.23015643 2.23015643 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg3Zr
Pm-3m
221
cubic
m-3m
3,071.601818
false
[CIF] data_ZrMn2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19402135 _cell_length_b 3.19402135 _cell_length_c 6.12298247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMn2Br _chemical_formula_sum 'Zr1 Mn2 Br1' _cell_volume 62.46527347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 1.59701067 1.59701067 1.51100237 1 Mn Mn2 1 1.59701067 1.59701067 4.61198010 1 Zr Zr3 1 0.00000000 0.00000000 3.06149124 1 [/CIF]
BrMn2Zr
P4/mmm
123
tetragonal
4/mmm
7,470.042848
false
[CIF] data_K2AsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10860829 _cell_length_b 3.10860829 _cell_length_c 10.19019244 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AsP _chemical_formula_sum 'K2 As1 P1' _cell_volume 98.47236929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.09509622 1 K K1 1 1.55430414 1.55430414 7.74963361 1 K K2 1 1.55430414 1.55430414 2.44055883 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsK2P
P4/mmm
123
tetragonal
4/mmm
3,104.341827
false
[CIF] data_Mn3ICl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01477949 _cell_length_b 5.01477949 _cell_length_c 5.01477949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3ICl _chemical_formula_sum 'Mn3 I1 Cl1' _cell_volume 126.11174148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 2.50738974 2.50738974 2.50738974 1 Mn Mn1 1 2.50738974 0.00000000 2.50738974 1 Mn Mn2 1 2.50738974 2.50738974 0.00000000 1 Mn Mn3 1 0.00000000 2.50738974 2.50738974 1 Cl Cl4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClIMn3
Pm-3m
221
cubic
m-3m
4,307.935369
false
[CIF] data_Zn2ReSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35453807 _cell_length_b 4.35453807 _cell_length_c 3.32652546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2ReSe _chemical_formula_sum 'Zn2 Re1 Se1' _cell_volume 63.07758177 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 2.17726904 2.17726904 0.00000000 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 2.17726904 1.66326273 1 Zn Zn3 1 2.17726904 0.00000000 1.66326273 1 [/CIF]
ReSeZn2
P4/mmm
123
tetragonal
4/mmm
10,422.914648
false
[CIF] data_TlReAgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60140630 _cell_length_b 4.60140630 _cell_length_c 4.60140630 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlReAgOs _chemical_formula_sum 'Tl1 Re1 Ag1 Os1' _cell_volume 68.89008988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 3.25368560 3.25368560 3.25368560 1 Re Re2 1 1.62684280 1.62684280 1.62684280 1 Tl Tl3 1 4.88052840 4.88052840 4.88052840 1 [/CIF]
AgOsReTl
F-43m
216
cubic
-43m
16,600.270967
false
[CIF] data_Na2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53965330 _cell_length_b 6.53965330 _cell_length_c 6.53965330 _cell_angle_alpha 147.89160722 _cell_angle_beta 147.89160722 _cell_angle_gamma 46.04540143 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Au _chemical_formula_sum 'Na2 Au1' _cell_volume 78.74327753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Na Na1 1 0.00000000 0.00000000 4.39662426 1 Na Na2 1 -0.00000000 -0.00000000 7.64091522 1 [/CIF]
AuNa2
I4/mmm
139
tetragonal
4/mmm
5,123.250077
false
[CIF] data_Cd2TcSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07190637 _cell_length_b 4.07190637 _cell_length_c 4.84858607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2TcSb _chemical_formula_sum 'Cd2 Tc1 Sb1' _cell_volume 80.39160065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 2.03595318 2.42429303 1 Cd Cd1 1 2.03595318 0.00000000 2.42429303 1 Sb Sb2 1 2.03595318 2.03595318 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2SbTc
P4/mmm
123
tetragonal
4/mmm
9,201.838921
false
[CIF] data_NbCoIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75535702 _cell_length_b 3.80392439 _cell_length_c 5.49715146 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoIr2 _chemical_formula_sum 'Nb1 Co1 Ir2' _cell_volume 57.61657779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.23671587 1 Ir Ir1 1 1.37767851 1.90196220 5.37772287 1 Ir Ir2 1 0.00000000 0.00000000 1.33389864 1 Nb Nb3 1 1.37767851 1.90196220 2.79454126 1 [/CIF]
CoIr2Nb
Pmm2
25
orthorhombic
mm2
15,455.864845
false
[CIF] data_LaBiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43533812 _cell_length_b 3.43533812 _cell_length_c 9.04852579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 124.07318617 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBiB2 _chemical_formula_sum 'La1 Bi1 B2' _cell_volume 88.45376559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61085600 0.00000000 8.19540019 1 B B1 1 0.00000000 0.00000000 7.99446411 1 Bi Bi2 1 1.61085600 0.00000000 4.76665290 1 La La3 1 0.00000000 0.00000000 1.66479736 1 [/CIF]
B2BiLa
Cmm2
35
orthorhombic
mm2
6,936.756727
false
[CIF] data_TaRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76975413 _cell_length_b 4.45283385 _cell_length_c 5.25912497 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.61509085 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRe2W _chemical_formula_sum 'Ta1 Re2 W1' _cell_volume 63.95095090 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.03689803 2.22641693 3.87460234 1 Re Re1 1 1.85443268 2.22641693 1.31064285 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.94566535 0.00000000 2.59262260 1 [/CIF]
Re2TaW
P2/m
10
monoclinic
2/m
19,142.053472
false
[CIF] data_KLiTiFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66048580 _cell_length_b 4.66048580 _cell_length_c 4.66048580 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiTiFe _chemical_formula_sum 'K1 Li1 Ti1 Fe1' _cell_volume 71.57783665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.94319167 4.94319167 4.94319167 1 K K1 1 1.64773056 1.64773056 1.64773056 1 Li Li2 1 -0.00000000 -0.00000000 0.00000000 1 Ti Ti3 1 3.29546111 3.29546111 3.29546111 1 [/CIF]
FeKLiTi
F-43m
216
cubic
-43m
3,474.090522
false
[CIF] data_BaTlAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88705341 _cell_length_b 4.05080331 _cell_length_c 7.25239044 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.45681097 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTlAu2 _chemical_formula_sum 'Ba1 Tl1 Au2' _cell_volume 113.84858278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43250061 2.02540166 5.18159492 1 Au Au1 1 1.89098690 2.02540166 2.04886569 1 Ba Ba2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 -0.28178295 0.00000000 3.61523030 1 [/CIF]
Au2BaTl
P2/m
10
monoclinic
2/m
10,729.731
false
[CIF] data_Ba2FeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16902367 _cell_length_b 5.16902367 _cell_length_c 3.87387078 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2FeB _chemical_formula_sum 'Ba2 Fe1 B1' _cell_volume 103.50520048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 0.00000000 2.58451183 1.93693539 1 Ba Ba2 1 2.58451183 0.00000000 1.93693539 1 Fe Fe3 1 2.58451183 2.58451183 0.00000000 1 [/CIF]
BBa2Fe
P4/mmm
123
tetragonal
4/mmm
5,475.821592
false
[CIF] data_TiNi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03180392 _cell_length_b 3.03180392 _cell_length_c 6.37518477 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.40552121 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi2Hg _chemical_formula_sum 'Ti1 Ni2 Hg1' _cell_volume 58.54800783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 3.18759238 1 Ni Ni1 1 2.09833695 0.00000000 5.02732727 1 Ni Ni2 1 2.09833695 0.00000000 1.34785750 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgNi2Ti
Cmmm
65
orthorhombic
mmm
10,376.064783
false
[CIF] data_TiMnW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74917686 _cell_length_b 4.30607302 _cell_length_c 5.08132235 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.33677429 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnW2 _chemical_formula_sum 'Ti1 Mn1 W2' _cell_volume 59.17720170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.92382979 2.15303651 2.52379734 1 Ti Ti1 1 0.03549917 0.00000000 3.71309712 1 W W2 1 1.80760581 2.15303651 4.98568709 1 W W3 1 1.82660666 0.00000000 1.27455057 1 [/CIF]
MnTiW2
Pm
6
monoclinic
m
13,202.02333
false
[CIF] data_La2CrGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16948758 _cell_length_b 6.16948758 _cell_length_c 6.16948758 _cell_angle_alpha 145.12538303 _cell_angle_beta 134.66770159 _cell_angle_gamma 58.43946146 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CrGe _chemical_formula_sum 'La2 Cr1 Ge1' _cell_volume 94.66700092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.44555206 1 Ge Ge1 1 1.84876153 0.00000000 2.08283582 1 La La2 1 -0.00000000 0.00000000 5.27931177 1 La La3 1 -0.00000000 2.37747949 2.96119055 1 [/CIF]
CrGeLa2
Imm2
44
orthorhombic
mm2
7,059.468055
false
[CIF] data_YSi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24368481 _cell_length_b 3.24368481 _cell_length_c 6.52721457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSi2Ir _chemical_formula_sum 'Y1 Si2 Ir1' _cell_volume 68.67603031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62184241 1.62184241 5.38029100 1 Si Si1 1 0.00000000 0.00000000 6.43848753 1 Si Si2 1 1.62184241 1.62184241 1.30929123 1 Y Y3 1 0.00000000 0.00000000 3.18996666 1 [/CIF]
IrSi2Y
P4mm
99
tetragonal
4mm
8,155.532757
false
[CIF] data_FeNi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12674430 _cell_length_b 3.12674430 _cell_length_c 5.91297828 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNi2Pb _chemical_formula_sum 'Fe1 Ni2 Pb1' _cell_volume 57.80840906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56337215 1.56337215 1.18985437 1 Ni Ni2 1 1.56337215 1.56337215 4.72312391 1 Pb Pb3 1 0.00000000 0.00000000 2.95648914 1 [/CIF]
FeNi2Pb
P4/mmm
123
tetragonal
4/mmm
10,927.854206
false
[CIF] data_Zr(Ti2Al)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96485448 _cell_length_b 2.96485448 _cell_length_c 16.40069269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(Ti2Al)2 _chemical_formula_sum 'Zr1 Ti4 Al2' _cell_volume 124.85317417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.42900941 1 Al Al1 1 0.00000001 1.71175952 6.19512418 1 Ti Ti2 1 1.48242726 0.85587976 15.62614702 1 Ti Ti3 1 1.48242726 0.85587976 8.36327148 1 Ti Ti4 1 0.00000000 0.00000000 4.01847279 1 Ti Ti5 1 0.00000000 0.00000000 13.45601835 1 Zr Zr6 1 1.48242726 0.85587976 11.06969756 1 [/CIF]
Al2Ti4Zr
P3m1
156
trigonal
3m
4,476.948815
false
[CIF] data_LiTi4In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38098355 _cell_length_b 5.38098355 _cell_length_c 5.38098355 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi4In _chemical_formula_sum 'Li1 Ti4 In1' _cell_volume 110.17168612 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.70739494 5.70739494 5.70739494 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 4.75398920 4.75398920 2.85587072 1 Ti Ti3 1 4.75398920 2.85587072 4.75398920 1 Ti Ti4 1 2.85587072 4.75398920 4.75398920 1 Ti Ti5 1 2.85587072 2.85587072 2.85587072 1 [/CIF]
InLiTi4
F-43m
216
cubic
-43m
4,721.046655
false
[CIF] data_BeNiBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36290504 _cell_length_b 3.56838481 _cell_length_c 6.65729640 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNiBi2 _chemical_formula_sum 'Be1 Ni1 Bi2' _cell_volume 79.88848391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 1.68145252 1.78419241 1.69433885 1 Bi Bi2 1 1.68145252 1.78419241 4.96295755 1 Ni Ni3 1 0.00000000 0.00000000 3.32864820 1 [/CIF]
BeBi2Ni
Pmmm
47
orthorhombic
mmm
10,094.921836
false
[CIF] data_MnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59322307 _cell_length_b 4.59322307 _cell_length_c 4.59322307 _cell_angle_alpha 131.97186954 _cell_angle_beta 131.97186954 _cell_angle_gamma 70.27345951 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnRe _chemical_formula_sum 'Mn2 Re2' _cell_volume 52.49947278 _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 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 -0.00000000 1.86926216 1.87812514 1 Re Re2 1 1.86926216 -0.00000000 1.87812514 1 Re Re3 1 0.00000000 0.00000000 3.75625028 1 [/CIF]
Mn2Re2
I4_1/amd
141
tetragonal
4/mmm
15,254.658637
false
[CIF] data_Y2ZrNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83527830 _cell_length_b 5.83527830 _cell_length_c 3.22013006 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.24132335 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZrNb _chemical_formula_sum 'Y2 Zr1 Nb1' _cell_volume 100.74920824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.21045135 0.00000000 0.00000000 1 Y Y1 1 1.60522568 -2.43636383 1.61006503 1 Y Y2 1 1.60522568 2.43636384 1.61006503 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NbY2Zr
Cmmm
65
orthorhombic
mmm
5,965.495652
false
[CIF] data_HgPH6CBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76897328 _cell_length_b 8.38488260 _cell_length_c 15.77624009 _cell_angle_alpha 89.98552467 _cell_angle_beta 88.10275559 _cell_angle_gamma 88.75278990 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgPH6CBr3 _chemical_formula_sum 'Hg4 P4 H24 C4 Br12' _cell_volume 1026.88788482 _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 Br Br0 1 1.79383624 4.79742965 13.58423140 1 Br Br1 1 6.72297879 3.74432122 2.19348852 1 Br Br2 1 5.79154620 7.71348141 9.97479853 1 Br Br3 1 2.69224601 0.68930749 5.66998631 1 Br Br4 1 6.70867813 1.62491975 13.69030642 1 Br Br5 1 1.69829516 6.89222802 2.03548463 1 Br Br6 1 1.09920192 2.49833708 9.68087481 1 Br Br7 1 6.93250507 6.12593729 6.04126295 1 Br Br8 1 2.84516096 0.52216040 12.92721007 1 Br Br9 1 5.52751551 7.90698591 2.69411608 1 Br Br10 1 4.98199770 3.82538284 10.53519707 1 Br Br11 1 3.19370746 4.51402181 5.10349802 1 Hg Hg12 1 4.95770424 1.41175930 11.43988793 1 Hg Hg13 1 3.71142733 6.92110449 4.42436099 1 Hg Hg14 1 1.03390878 2.65884322 12.26247196 1 Hg Hg15 1 7.57055808 5.86559927 3.57206468 1 C C16 1 6.08271442 6.09486652 13.42623642 1 C C17 1 6.52221171 2.02210004 5.68051070 1 C C18 1 2.46467930 6.29845840 8.32098488 1 C C19 1 2.22028838 2.15522208 0.44824530 1 P P20 1 6.45548577 6.29845711 15.16476588 1 P P21 1 5.78760070 2.28149686 7.29241062 1 P P22 1 2.03113163 6.32629170 10.05574676 1 P P23 1 2.45705914 2.20092994 2.22367819 1 H H24 1 5.59957933 7.01095388 13.06161484 1 H H25 1 7.02302827 5.92262311 12.89106212 1 H H26 1 5.41027634 5.23811737 13.28090866 1 H H27 1 7.37035899 7.34528078 15.37559957 1 H H28 1 4.77608931 6.66191350 0.11405893 1 H H29 1 6.44984267 5.15164868 0.04031738 1 H H30 1 6.33983824 2.91304684 5.06547292 1 H H31 1 7.60044693 1.85570875 5.79932769 1 H H32 1 6.06227426 1.14694154 5.20487531 1 H H33 1 6.38509508 3.36165018 7.96476664 1 H H34 1 4.41259568 2.55472752 7.17442433 1 H H35 1 5.91344978 1.14355834 8.13200907 1 H H36 1 2.10591172 7.20916946 7.82520467 1 H H37 1 3.55620083 6.24384752 8.24478833 1 H H38 1 2.01000413 5.41702821 7.85047636 1 H H39 1 2.51909822 7.47387767 10.72301842 1 H H40 1 0.62992527 6.34370948 10.22605716 1 H H41 1 2.55540344 5.20595221 10.73155553 1 H H42 1 1.67772779 3.05078022 0.11788152 1 H H43 1 3.71892981 2.10077975 15.71759123 1 H H44 1 1.64206842 1.25638477 0.19180737 1 H H45 1 3.09466964 3.38685326 2.64487711 1 H H46 1 1.22048425 2.15831080 2.89029615 1 H H47 1 3.27045436 1.13265943 2.65323191 1 [/CIF]
C4H24Br12Hg4P4
P1
1
triclinic
1
3,165.129923
true
[CIF] data_K _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67881029 _cell_length_b 4.67881029 _cell_length_c 15.17179100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K _chemical_formula_sum K4 _cell_volume 287.63276538 _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 K K0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 -0.00000000 2.70131238 3.79294775 1 K K2 1 0.00000000 0.00000000 7.58589550 1 K K3 1 2.33940515 1.35065619 11.37884325 1 [/CIF]
K4
P6_3/mmc
194
hexagonal
6/mmm
902.876997
false
[CIF] data_La2TiRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42871173 _cell_length_b 5.42871173 _cell_length_c 3.41820807 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.56794613 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TiRe _chemical_formula_sum 'La2 Ti1 Re1' _cell_volume 93.68428224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 1.52632223 2.24456415 1.70910404 1 La La1 1 1.52632223 -2.24456415 1.70910404 1 Re Re2 1 3.05264446 0.00000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La2ReTi
Cmmm
65
orthorhombic
mmm
9,073.079498
false
[CIF] data_LiScTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25513171 _cell_length_b 5.25513171 _cell_length_c 5.25513171 _cell_angle_alpha 143.55361598 _cell_angle_beta 133.30953934 _cell_angle_gamma 60.63623769 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScTc2 _chemical_formula_sum 'Li1 Sc1 Tc2' _cell_volume 62.09931866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 4.53641866 1 Tc Tc2 1 1.64338174 0.00000000 2.25019013 1 Tc Tc3 1 0.00000000 2.08245324 2.28622853 1 [/CIF]
LiScTc2
Immm
71
orthorhombic
mmm
6,677.757966
false
[CIF] data_AlCo4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66260751 _cell_length_b 4.66260751 _cell_length_c 4.66260751 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCo4P _chemical_formula_sum 'Al1 Co4 P1' _cell_volume 71.67563998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 4.12031349 4.12031349 2.47360929 1 Co Co2 1 4.12031349 2.47360929 4.12031349 1 Co Co3 1 2.47360929 4.12031349 4.12031349 1 Co Co4 1 2.47360929 2.47360929 2.47360929 1 P P5 1 4.94544208 4.94544208 4.94544208 1 [/CIF]
AlCo4P
F-43m
216
cubic
-43m
6,803.9927
false
[CIF] data_Sr2InB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41580966 _cell_length_b 5.41580966 _cell_length_c 5.41580966 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2InB _chemical_formula_sum 'Sr2 In1 B1' _cell_volume 112.32467709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.82955573 3.82955573 3.82955573 1 Sr Sr2 1 1.91477787 1.91477787 1.91477787 1 Sr Sr3 1 5.74433360 5.74433360 5.74433360 1 [/CIF]
BInSr2
Fm-3m
225
cubic
m-3m
4,447.862584
false