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_La2InAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23496673 _cell_length_b 5.23496673 _cell_length_c 4.29927064 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2InAg _chemical_formula_sum 'La2 In1 Ag1' _cell_volume 117.82098164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 2.61748337 2.61748337 0.00000000 1 La La2 1 2.61748337 0.00000000 2.14963532 1 La La3 1 0.00000000 2.61748337 2.14963532 1 [/CIF]
AgInLa2
P4/mmm
123
tetragonal
4/mmm
7,053.879896
false
[CIF] data_LaSi4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26412108 _cell_length_b 5.26412108 _cell_length_c 5.26412108 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi4Ir _chemical_formula_sum 'La1 Si4 Ir1' _cell_volume 103.14842738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.58344356 5.58344356 5.58344356 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 4.63903349 4.63903349 2.80555793 1 Si Si3 1 4.63903349 2.80555793 4.63903349 1 Si Si4 1 2.80555793 4.63903349 4.63903349 1 Si Si5 1 2.80555793 2.80555793 2.80555793 1 [/CIF]
IrLaSi4
F-43m
216
cubic
-43m
7,139.130434
false
[CIF] data_VCrTcNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18756319 _cell_length_b 4.18756319 _cell_length_c 4.18756319 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrTcNi _chemical_formula_sum 'V1 Cr1 Tc1 Ni1' _cell_volume 51.92411745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 2.96105433 2.96105433 2.96105433 1 Ni Ni1 1 4.44158150 4.44158150 4.44158150 1 Tc Tc2 1 1.48052717 1.48052717 1.48052717 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrNiTcV
F-43m
216
cubic
-43m
8,332.008711
false
[CIF] data_LiNb2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88612052 _cell_length_b 3.88612052 _cell_length_c 3.44715119 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNb2B _chemical_formula_sum 'Li1 Nb2 B1' _cell_volume 52.05864526 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94306026 1.94306026 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 0.00000000 1.94306026 1.72357560 1 Nb Nb3 1 1.94306026 0.00000000 1.72357560 1 [/CIF]
BLiNb2
P4/mmm
123
tetragonal
4/mmm
6,493.20079
false
[CIF] data_MgGaHgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67846273 _cell_length_b 4.67846273 _cell_length_c 4.67846273 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaHgPd _chemical_formula_sum 'Mg1 Ga1 Hg1 Pd1' _cell_volume 72.40932912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65408636 1.65408636 1.65408636 1 Hg Hg1 1 4.96225908 4.96225908 4.96225908 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 3.30817272 3.30817272 3.30817272 1 [/CIF]
GaHgMgPd
F-43m
216
cubic
-43m
9,196.871097
false
[CIF] data_TcTeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02769790 _cell_length_b 3.02769790 _cell_length_c 10.21218174 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcTeSe2 _chemical_formula_sum 'Tc1 Te1 Se2' _cell_volume 93.61460611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51384895 1.51384895 8.64499643 1 Se Se1 1 1.51384895 1.51384895 1.56718531 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.00000000 0.00000000 5.10609087 1 [/CIF]
Se2TcTe
P4/mmm
123
tetragonal
4/mmm
6,818.965008
false
[CIF] data_LiEu2Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52882408 _cell_length_b 5.52882408 _cell_length_c 5.52882408 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiEu2Zr _chemical_formula_sum 'Li1 Eu2 Zr1' _cell_volume 119.50424073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 5.86420350 5.86420350 5.86420350 1 Eu Eu1 1 1.95473450 1.95473450 1.95473450 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 3.90946900 3.90946900 3.90946900 1 [/CIF]
Eu2LiZr
Fm-3m
225
cubic
m-3m
5,587.17524
false
[CIF] data_BeB2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10559743 _cell_length_b 3.44310640 _cell_length_c 3.86307065 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.40082805 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeB2Pd _chemical_formula_sum 'Be1 B2 Pd1' _cell_volume 40.96331750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.77699443 1.72155320 0.27914815 1 B B1 1 1.83100115 1.72155320 3.55174041 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 1.30399779 0.00000000 1.91544428 1 [/CIF]
B2BePd
P2/m
10
monoclinic
2/m
5,555.795706
false
[CIF] data_SrMo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19772635 _cell_length_b 6.19772635 _cell_length_c 6.19772635 _cell_angle_alpha 154.89088245 _cell_angle_beta 59.36560732 _cell_angle_gamma 127.16099421 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMo3 _chemical_formula_sum 'Sr1 Mo3' _cell_volume 80.01410211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.34719466 -2.99836787 2.52789170 1 Mo Mo1 1 1.34719466 2.99836787 2.52789170 1 Mo Mo2 1 -0.00000000 5.38446181 2.05842449 1 Sr Sr3 1 -0.00000000 -0.00000000 2.07786596 1 [/CIF]
Mo3Sr
Imm2
44
orthorhombic
mm2
7,792.781561
false
[CIF] data_Hf(InNi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40361967 _cell_length_b 6.40361967 _cell_length_c 6.40361967 _cell_angle_alpha 144.03784267 _cell_angle_beta 144.03784267 _cell_angle_gamma 51.77070813 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(InNi)2 _chemical_formula_sum 'Hf1 In2 Ni2' _cell_volume 90.05357429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 1.97681597 2.88057035 1 In In2 1 1.97681597 -0.00000000 2.88057035 1 Ni Ni3 1 0.00000000 0.00000000 6.87825457 1 Ni Ni4 1 0.00000000 -0.00000000 4.64402683 1 [/CIF]
HfIn2Ni2
I4/mmm
139
tetragonal
4/mmm
9,690.171004
false
[CIF] data_VTcNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23462379 _cell_length_b 4.23462379 _cell_length_c 4.23462379 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcNiRh _chemical_formula_sum 'V1 Tc1 Ni1 Rh1' _cell_volume 53.69446287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.49149680 4.49149680 4.49149680 1 Rh Rh1 1 2.99433120 2.99433120 2.99433120 1 Tc Tc2 1 1.49716560 1.49716560 1.49716560 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NiRhTcV
F-43m
216
cubic
-43m
9,631.705372
false
[CIF] data_ZnCrNiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27897878 _cell_length_b 4.27897878 _cell_length_c 4.27897878 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCrNiAu _chemical_formula_sum 'Zn1 Cr1 Ni1 Au1' _cell_volume 55.39944318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51284746 1.51284746 1.51284746 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 4.53854237 4.53854237 4.53854236 1 Zn Zn3 1 3.02569491 3.02569491 3.02569491 1 [/CIF]
AuCrNiZn
F-43m
216
cubic
-43m
11,181.357253
false
[CIF] data_NaNiHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62476103 _cell_length_b 3.62476103 _cell_length_c 7.16004779 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNiHg2 _chemical_formula_sum 'Na1 Ni1 Hg2' _cell_volume 94.07509838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.53676842 1 Hg Hg1 1 1.81238052 1.81238052 1.62936153 1 Na Na2 1 0.00000000 0.00000000 3.62387246 1 Ni Ni3 1 1.81238052 1.81238052 6.11011707 1 [/CIF]
Hg2NaNi
P4mm
99
tetragonal
4mm
8,523.117915
false
[CIF] data_SnW2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60340928 _cell_length_b 4.60340928 _cell_length_c 4.60340928 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnW2Se _chemical_formula_sum 'Sn1 W2 Se1' _cell_volume 68.98009202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 3.25510192 3.25510192 3.25510192 1 W W2 1 4.88265288 4.88265288 4.88265288 1 W W3 1 1.62755096 1.62755096 1.62755096 1 [/CIF]
SeSnW2
Fm-3m
225
cubic
m-3m
13,609.517381
false
[CIF] data_TaBe2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47272127 _cell_length_b 4.47272127 _cell_length_c 4.47272127 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBe2Sn _chemical_formula_sum 'Ta1 Be2 Sn1' _cell_volume 63.27038924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 1.58134577 1.58134577 1.58134577 1 Sn Sn2 1 3.16269154 3.16269154 3.16269154 1 Ta Ta3 1 4.74403731 4.74403731 4.74403731 1 [/CIF]
Be2SnTa
F-43m
216
cubic
-43m
8,337.60916
false
[CIF] data_IrPt2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49657816 _cell_length_b 4.49657816 _cell_length_c 4.49657816 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrPt2Au _chemical_formula_sum 'Ir1 Pt2 Au1' _cell_volume 64.28822616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.76934137 4.76934137 4.76934137 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 1.58978046 1.58978046 1.58978046 1 Pt Pt3 1 3.17956091 3.17956091 3.17956091 1 [/CIF]
AuIrPt2
F-43m
216
cubic
-43m
20,130.338078
false
[CIF] data_ScTaVAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62951648 _cell_length_b 4.62951648 _cell_length_c 4.62951648 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaVAu _chemical_formula_sum 'Sc1 Ta1 V1 Au1' _cell_volume 70.16037583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63678125 1.63678125 1.63678125 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 3.27356250 3.27356250 3.27356250 1 V V3 1 4.91034375 4.91034375 4.91034375 1 [/CIF]
AuScTaV
F-43m
216
cubic
-43m
11,214.066288
false
[CIF] data_Y2NiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15722757 _cell_length_b 5.15722757 _cell_length_c 5.15722757 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2NiPb _chemical_formula_sum 'Y2 Ni1 Pb1' _cell_volume 96.99154790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 3.64671059 3.64671059 3.64671059 1 Y Y2 1 5.47006589 5.47006589 5.47006589 1 Y Y3 1 1.82335529 1.82335530 1.82335530 1 [/CIF]
NiPbY2
Fm-3m
225
cubic
m-3m
7,596.43153
false
[CIF] data_TaBeAlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30945313 _cell_length_b 4.30945313 _cell_length_c 4.30945313 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBeAlOs _chemical_formula_sum 'Ta1 Be1 Al1 Os1' _cell_volume 56.59153663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.52362177 1.52362177 1.52362177 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 4.57086529 4.57086529 4.57086529 1 Ta Ta3 1 3.04724353 3.04724353 3.04724353 1 [/CIF]
AlBeOsTa
F-43m
216
cubic
-43m
11,947.446383
false
[CIF] data_Li2HgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82191870 _cell_length_b 4.82191870 _cell_length_c 4.99854699 _cell_angle_alpha 98.04984411 _cell_angle_beta 98.04984411 _cell_angle_gamma 33.22183795 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HgOs _chemical_formula_sum 'Li2 Hg1 Os1' _cell_volume 62.99169503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 4.25546477 -0.00000000 2.47244370 1 Li Li1 1 6.75710171 0.00000000 1.07551291 1 Li Li2 1 1.75382784 0.00000000 3.86937449 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgLi2Os
C2/m
12
monoclinic
2/m
10,668.445753
false
[CIF] data_CaAlZnRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63300896 _cell_length_b 4.63300896 _cell_length_c 4.63300896 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAlZnRe _chemical_formula_sum 'Ca1 Al1 Zn1 Re1' _cell_volume 70.31928097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 3.27603205 3.27603205 3.27603205 1 Re Re2 1 4.91404808 4.91404808 4.91404808 1 Zn Zn3 1 1.63801602 1.63801602 1.63801602 1 [/CIF]
AlCaReZn
F-43m
216
cubic
-43m
7,524.608023
false
[CIF] data_CrFeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65687092 _cell_length_b 2.65687092 _cell_length_c 7.31925028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFeIr2 _chemical_formula_sum 'Cr1 Fe1 Ir2' _cell_volume 51.66631747 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 3.73588463 1 Fe Fe1 1 1.32843546 1.32843546 5.43943684 1 Ir Ir2 1 0.00000000 0.00000000 7.19059082 1 Ir Ir3 1 1.32843546 1.32843546 1.93221349 1 [/CIF]
CrFeIr2
P4mm
99
tetragonal
4mm
15,821.569483
false
[CIF] data_ScTaPtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62249893 _cell_length_b 4.62249893 _cell_length_c 4.62249893 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaPtAu _chemical_formula_sum 'Sc1 Ta1 Pt1 Au1' _cell_volume 69.84180588 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.90290051 4.90290051 4.90290051 1 Pt Pt1 1 3.26860034 3.26860034 3.26860034 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 1.63430017 1.63430017 1.63430017 1 [/CIF]
AuPtScTa
F-43m
216
cubic
-43m
14,692.308494
false
[CIF] data_YbAg2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87395725 _cell_length_b 4.87395725 _cell_length_c 4.87395725 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAg2Hg _chemical_formula_sum 'Yb1 Ag2 Hg1' _cell_volume 81.87101041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72320411 1.72320411 1.72320411 1 Ag Ag1 1 5.16961234 5.16961234 5.16961234 1 Hg Hg2 1 3.44640823 3.44640823 3.44640823 1 Yb Yb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2HgYb
Fm-3m
225
cubic
m-3m
11,954.038118
false
[CIF] data_AlCuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96736596 _cell_length_b 6.96736596 _cell_length_c 2.63690262 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuNi _chemical_formula_sum 'Al3 Cu3 Ni3' _cell_volume 110.85670571 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 4.39574540 0.00000000 0.00000000 1 Al Al1 1 -2.19787270 3.80682718 0.00000000 1 Al Al2 1 1.28581028 2.22708874 0.00000000 1 Cu Cu3 1 2.08061722 0.00000000 1.31845131 1 Cu Cu4 1 -1.04030861 1.80186737 1.31845131 1 Cu Cu5 1 2.44337437 4.23204855 1.31845131 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Ni Ni7 1 -0.00000000 4.02261061 1.31845131 1 Ni Ni8 1 3.48368298 2.01130531 1.31845131 1 [/CIF]
Al3Cu3Ni3
P-62m
189
hexagonal
-6m2
6,705.82834
false
[CIF] data_Na3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03837311 _cell_length_b 5.03837311 _cell_length_c 8.93088056 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3As _chemical_formula_sum 'Na6 As2' _cell_volume 196.33854286 _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 As As0 1 0.00000000 2.90890607 2.23272014 1 As As1 1 2.51918655 1.45445304 6.69816042 1 Na Na2 1 2.51918655 1.45445304 0.73655803 1 Na Na3 1 0.00000000 0.00000000 2.23272014 1 Na Na4 1 2.51918655 1.45445304 3.72888225 1 Na Na5 1 0.00000000 2.90890607 5.20199831 1 Na Na6 1 0.00000000 0.00000000 6.69816042 1 Na Na7 1 0.00000000 2.90890607 8.19432253 1 [/CIF]
As2Na6
P6_3/mmc
194
hexagonal
6/mmm
2,433.91435
false
[CIF] data_Ba2HfS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.67590223 _cell_length_b 8.67590223 _cell_length_c 8.67590223 _cell_angle_alpha 146.73464282 _cell_angle_beta 146.73464282 _cell_angle_gamma 47.75684814 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2HfS4 _chemical_formula_sum 'Ba2 Hf1 S4' _cell_volume 195.69890249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 -0.00000000 0.00000000 5.67727646 1 Ba Ba1 1 0.00000000 0.00000000 10.18932554 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 0.00000000 2.48334600 -0.00000000 1 S S4 1 2.48334600 0.00000000 -0.00000000 1 S S5 1 0.00000000 0.00000000 13.29910020 1 S S6 1 -0.00000000 0.00000000 2.56750180 1 [/CIF]
Ba2HfS4
I4/mmm
139
tetragonal
4/mmm
4,933.313591
false
[CIF] data_MgBe2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63524622 _cell_length_b 3.30672437 _cell_length_c 5.54569306 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.36918774 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBe2Cr _chemical_formula_sum 'Mg1 Be2 Cr1' _cell_volume 48.31155410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.26619923 1.65336218 1.71677464 1 Be Be1 1 1.23653510 1.65336218 3.82733504 1 Cr Cr2 1 -0.06625595 0.00000000 2.77205484 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2CrMg
P2/m
10
monoclinic
2/m
3,242.104727
false
[CIF] data_Ni4OsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69434507 _cell_length_b 4.69434507 _cell_length_c 4.69434507 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni4OsPd _chemical_formula_sum 'Ni4 Os1 Pd1' _cell_volume 73.14927607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.14875560 4.14875560 2.49005086 1 Ni Ni1 1 4.14875560 2.49005086 4.14875560 1 Ni Ni2 1 2.49005086 4.14875560 4.14875560 1 Ni Ni3 1 2.49005086 2.49005086 2.49005086 1 Os Os4 1 4.97910485 4.97910485 4.97910484 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ni4OsPd
F-43m
216
cubic
-43m
12,063.682597
false
[CIF] data_NbAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77420751 _cell_length_b 2.77420751 _cell_length_c 4.56346716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAg _chemical_formula_sum 'Nb1 Ag1' _cell_volume 35.12148066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.38710376 1.38710376 2.28173358 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2Nb2
P4/mmm
123
tetragonal
4/mmm
9,492.596195
false
[CIF] data_Ta2TeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70576055 _cell_length_b 4.70576055 _cell_length_c 4.70576055 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TeAs _chemical_formula_sum 'Ta2 Te1 As1' _cell_volume 73.68421771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 4.99121280 4.99121280 4.99121280 1 Ta Ta2 1 1.66373760 1.66373760 1.66373760 1 Te Te3 1 3.32747520 3.32747520 3.32747520 1 [/CIF]
AsTa2Te
Fm-3m
225
cubic
m-3m
12,719.6453
false
[CIF] data_RuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89672019 _cell_length_b 3.89672019 _cell_length_c 3.89672019 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuPb _chemical_formula_sum 'Ru1 Pb1' _cell_volume 41.83913209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.75539727 2.75539727 2.75539727 1 Ru Ru1 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
PbRu
Fm-3m
225
cubic
m-3m
12,234.823058
false
[CIF] data_TaTlAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77430731 _cell_length_b 4.77430731 _cell_length_c 3.46213618 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTlAs2 _chemical_formula_sum 'Ta1 Tl1 As2' _cell_volume 78.91596771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38715366 0.00000000 1.73106809 1 As As1 1 0.00000000 2.38715366 1.73106809 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 2.38715366 2.38715366 0.00000000 1 [/CIF]
As2TaTl
P4/mmm
123
tetragonal
4/mmm
11,261.066565
false
[CIF] data_SrLiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39480851 _cell_length_b 3.39480851 _cell_length_c 7.17521280 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiIr _chemical_formula_sum 'Sr1 Li1 Ir1' _cell_volume 71.61367851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69740427 0.97999679 0.13953522 1 Li Li1 1 0.00000000 0.00000000 1.86539073 1 Sr Sr2 1 0.00000002 1.95999360 5.17028678 1 [/CIF]
IrLiSr
P3m1
156
trigonal
3m
6,649.652435
false
[CIF] data_YMg3Cu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28206607 _cell_length_b 6.28206607 _cell_length_c 6.28206607 _cell_angle_alpha 50.83244998 _cell_angle_beta 50.83244998 _cell_angle_gamma 50.83244998 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg3Cu2 _chemical_formula_sum 'Y1 Mg3 Cu2' _cell_volume 137.40361427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.92583799 1 Cu Cu1 1 0.00000000 0.00000000 9.44318406 1 Mg Mg2 1 1.34810286 0.77832755 2.72817034 1 Mg Mg3 1 -0.00000000 -1.55665510 2.72817034 1 Mg Mg4 1 -1.34810286 0.77832755 2.72817034 1 Y Y5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu2Mg3Y
R-3m
166
trigonal
-3m
3,491.546251
false
[CIF] data_VZnSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90949426 _cell_length_b 4.90949426 _cell_length_c 4.90949426 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnSb2 _chemical_formula_sum 'V1 Zn1 Sb2' _cell_volume 83.67491323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73576834 1.73576834 1.73576834 1 Sb Sb1 1 5.20730502 5.20730502 5.20730502 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 3.47153668 3.47153668 3.47153668 1 [/CIF]
Sb2VZn
Fm-3m
225
cubic
m-3m
7,141.09935
false
[CIF] data_SbCNCl4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.05733968 _cell_length_b 12.05733968 _cell_length_c 10.53633900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbCNCl4O _chemical_formula_sum 'Sb6 C6 N6 Cl24 O6' _cell_volume 1326.54919080 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 9.56642593 3.32674659 7.90225425 1 Sb Sb1 1 4.12650393 0.49382129 7.90225425 1 Sb Sb2 1 1.63559018 3.82056788 2.63408475 1 Sb Sb3 1 4.39307965 6.62139459 7.90225425 1 Sb Sb4 1 1.90216591 9.94814117 2.63408475 1 Sb Sb5 1 -3.53775609 7.11521587 2.63408475 1 C C6 1 6.34600696 4.79490740 7.90225425 1 C C7 1 1.29684526 7.34361292 2.63408475 1 C C8 1 -0.31733712 5.64705507 2.63408475 1 C C9 1 7.00817797 2.54870552 7.90225425 1 C C10 1 4.73182458 3.09834954 7.90225425 1 C C11 1 -0.97950813 7.89325694 2.63408475 1 N N12 1 5.72399292 2.15217200 7.90225425 1 N N13 1 0.99816084 6.03320928 2.63408475 1 N N14 1 -1.30283775 6.56092518 2.63408475 1 N N15 1 5.03050900 4.40875318 7.90225425 1 N N16 1 7.33150759 3.88103728 7.90225425 1 N N17 1 0.30467692 8.28979046 2.63408475 1 Cl Cl18 1 10.07268951 0.42839195 2.63408475 1 Cl Cl19 1 4.66534644 8.93740098 7.90225425 1 Cl Cl20 1 1.85235101 9.74002242 0.28516602 1 Cl Cl21 1 -0.62132677 1.93295344 7.90225425 1 Cl Cl22 1 9.36128235 3.26582818 10.25117298 1 Cl Cl23 1 -3.33261252 7.17613428 4.98300348 1 Cl Cl24 1 7.62356047 4.95192319 2.63408475 1 Cl Cl25 1 4.17631883 0.70194004 10.25117298 1 Cl Cl26 1 4.54840833 6.47419424 5.55333552 1 Cl Cl27 1 1.48026151 3.96776822 0.28516602 1 Cl Cl28 1 3.95706817 4.12623545 2.63408475 1 Cl Cl29 1 -1.59489063 5.49003928 7.90225425 1 Cl Cl30 1 9.36128235 3.26582818 5.55333552 1 Cl Cl31 1 1.48026151 3.96776822 4.98300348 1 Cl Cl32 1 4.54840833 6.47419424 10.25117298 1 Cl Cl33 1 -3.33261252 7.17613428 0.28516602 1 Cl Cl34 1 2.07160167 6.31572702 7.90225425 1 Cl Cl35 1 -4.04401967 10.01357051 7.90225425 1 Cl Cl36 1 6.64999661 8.50900902 2.63408475 1 Cl Cl37 1 1.85235101 9.74002242 4.98300348 1 Cl Cl38 1 4.17631883 0.70194004 5.55333552 1 Cl Cl39 1 6.50538088 1.36380383 2.63408475 1 Cl Cl40 1 1.36332340 1.50456149 2.63408475 1 Cl Cl41 1 -0.47671104 9.07815863 7.90225425 1 O O42 1 6.52645711 6.06302108 7.90225425 1 O O43 1 3.54338084 2.62056711 7.90225425 1 O O44 1 -1.98750173 8.68358819 2.63408475 1 O O45 1 8.01617157 1.75837427 7.90225425 1 O O46 1 -0.49778727 4.37894138 2.63408475 1 O O47 1 2.48528900 7.82139535 2.63408475 1 [/CIF]
C6Cl24N6O6Sb6
P6_3/m
176
hexagonal
6/m
2,295.167733
true
[CIF] data_NaHfMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17625973 _cell_length_b 3.17625973 _cell_length_c 8.57216073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfMo2 _chemical_formula_sum 'Na1 Hf1 Mo2' _cell_volume 86.48132252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.58812986 1.58812986 7.04991986 1 Mo Mo1 1 0.00000000 0.00000000 0.18869555 1 Mo Mo2 1 1.58812986 1.58812986 1.55668227 1 Na Na3 1 0.00000000 0.00000000 4.06294342 1 [/CIF]
HfMo2Na
P4mm
99
tetragonal
4mm
7,553.719886
false
[CIF] data_MgZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06138548 _cell_length_b 3.06138548 _cell_length_c 7.82542709 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn _chemical_formula_sum 'Mg2 Zn2' _cell_volume 73.34053699 _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 Mg Mg0 1 1.53069274 0.00000000 5.11659775 1 Mg Mg1 1 0.00000000 1.53069274 2.70882934 1 Zn Zn2 1 1.53069274 0.00000000 0.80595701 1 Zn Zn3 1 0.00000000 1.53069274 7.01947008 1 [/CIF]
Mg2Zn2
P4/nmm
129
tetragonal
4/mmm
4,061.204139
false
[CIF] data_Bi2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.73731259 _cell_length_b 8.73731259 _cell_length_c 8.73731259 _cell_angle_alpha 22.44089329 _cell_angle_beta 22.44089329 _cell_angle_gamma 22.44089329 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2PdRu _chemical_formula_sum 'Bi2 Pd1 Ru1' _cell_volume 85.24941648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 -0.00000000 -0.00000000 19.07791931 1 Bi Bi1 1 -0.00000000 0.00000000 6.46380683 1 Pd Pd2 1 0.00000000 0.00000000 12.77086307 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2PdRu
R-3m
166
trigonal
-3m
12,182.904359
false
[CIF] data_ScNiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36316717 _cell_length_b 3.36316717 _cell_length_c 5.75976408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiGe2 _chemical_formula_sum 'Sc1 Ni1 Ge2' _cell_volume 65.14807760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 1.68158359 1.68158359 0.08733680 1 Ge Ge1 1 0.00000000 0.00000000 1.59545822 1 Ni Ni2 1 1.68158359 1.68158359 2.63464937 1 Sc Sc3 1 0.00000000 0.00000000 4.32220173 1 [/CIF]
Ge2NiSc
P4mm
99
tetragonal
4mm
6,344.881732
false
[CIF] data_KYFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06200286 _cell_length_b 5.06200286 _cell_length_c 5.06200286 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYFe2 _chemical_formula_sum 'K1 Y1 Fe2' _cell_volume 91.71749004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78968828 1.78968827 1.78968827 1 Fe Fe1 1 5.36906483 5.36906483 5.36906482 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 3.57937655 3.57937655 3.57937655 1 [/CIF]
Fe2KY
Fm-3m
225
cubic
m-3m
4,339.646669
false
[CIF] data_AlTlFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16296818 _cell_length_b 3.16296818 _cell_length_c 6.15062036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTlFe2 _chemical_formula_sum 'Al1 Tl1 Fe2' _cell_volume 61.53306771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 1.58148409 1.58148409 1.18415901 1 Fe Fe2 1 1.58148409 1.58148409 4.96646135 1 Tl Tl3 1 0.00000000 0.00000000 3.07531018 1 [/CIF]
AlFe2Tl
P4/mmm
123
tetragonal
4/mmm
9,257.72081
false
[CIF] data_HfZrSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16788399 _cell_length_b 4.30808266 _cell_length_c 5.01354013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZrSn2 _chemical_formula_sum 'Hf1 Zr1 Sn2' _cell_volume 90.02106474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.08394199 0.00000000 2.50677006 1 Sn Sn1 1 2.08394199 2.15404133 0.00000000 1 Sn Sn2 1 0.00000000 2.15404133 2.50677006 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfSn2Zr
Pmmm
47
orthorhombic
mmm
9,354.652952
false
[CIF] data_Rb12Sn2Sb6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.56767044 _cell_length_b 12.56767044 _cell_length_c 6.34861900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb12Sn2Sb6O _chemical_formula_sum 'Rb12 Sn2 Sb6 O1' _cell_volume 868.39929867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 2.27808507 5.94069489 4.75739479 1 Rb Rb1 1 0.00000000 9.88645397 4.75739479 1 Rb Rb2 1 -2.27808507 5.94069489 4.75739479 1 Rb Rb3 1 4.00575016 4.94322698 1.59122421 1 Rb Rb4 1 6.28383522 0.99746790 1.59122421 1 Rb Rb5 1 8.56192029 4.94322698 1.59122421 1 Rb Rb6 1 -4.18228822 9.67059315 4.91589441 1 Rb Rb7 1 -0.00000000 2.42665745 4.91589441 1 Rb Rb8 1 4.18228822 9.67059315 4.91589441 1 Rb Rb9 1 10.46612344 1.21332873 1.43272459 1 Rb Rb10 1 6.28383522 8.45726442 1.43272459 1 Rb Rb11 1 2.10154700 1.21332873 1.43272459 1 Sn Sn12 1 -0.00000000 7.25594791 1.58890697 1 Sn Sn13 1 6.28383522 3.62797396 4.75971203 1 Sb Sb14 1 8.66361788 2.25400580 4.73861557 1 Sb Sb15 1 6.28383522 6.37591027 4.73861557 1 Sb Sb16 1 3.90405257 2.25400580 4.73861557 1 Sb Sb17 1 -2.37978266 8.62991607 1.61000343 1 Sb Sb18 1 -0.00000000 4.50801160 1.61000343 1 Sb Sb19 1 2.37978266 8.62991607 1.61000343 1 O O20 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ORb12Sb6Sn2
P-3m1
164
trigonal
-3m
3,842.71126
false
[CIF] data_Sr5Cd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.42246980 _cell_length_b 10.42246980 _cell_length_c 10.42246980 _cell_angle_alpha 130.88397816 _cell_angle_beta 130.88397816 _cell_angle_gamma 71.99747831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Cd3 _chemical_formula_sum 'Sr10 Cd6' _cell_volume 632.87447688 _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 Sr Sr0 1 -1.45971870 2.87200930 10.91695103 1 Sr Sr1 1 1.45971870 2.87200930 2.48486103 1 Sr Sr2 1 -1.45971870 2.87200930 5.94722897 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 Sr Sr4 1 1.45971870 2.87200930 -2.48486103 1 Sr Sr5 1 2.87200930 1.45971870 10.91695103 1 Sr Sr6 1 5.79144670 1.45971870 2.48486103 1 Sr Sr7 1 2.87200930 1.45971870 5.94722897 1 Sr Sr8 1 0.00000000 0.00000000 8.43209000 1 Sr Sr9 1 5.79144670 1.45971870 -2.48486103 1 Cd Cd10 1 3.27068855 1.06103945 0.00000000 1 Cd Cd11 1 3.27068855 -1.06103945 8.43209000 1 Cd Cd12 1 1.06103945 5.39276745 0.00000000 1 Cd Cd13 1 -0.00000000 0.00000000 12.64813500 1 Cd Cd14 1 1.06103945 3.27068855 8.43209000 1 Cd Cd15 1 0.00000000 0.00000000 4.21604500 1 [/CIF]
Cd6Sr10
I4/mcm
140
tetragonal
4/mmm
4,068.644836
false
[CIF] data_NbCr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09890436 _cell_length_b 5.09890436 _cell_length_c 5.09890436 _cell_angle_alpha 139.77182950 _cell_angle_beta 139.77182950 _cell_angle_gamma 58.19990727 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr3 _chemical_formula_sum 'Nb1 Cr3' _cell_volume 54.79355649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.45528300 1 Cr Cr1 1 -0.00000000 -0.00000000 0.00000000 1 Cr Cr2 1 1.75346500 0.00000000 2.22764150 1 Cr Cr3 1 0.00000000 1.75346500 2.22764150 1 [/CIF]
Cr3Nb
I4/mmm
139
tetragonal
4/mmm
7,542.845657
false
[CIF] data_BaTe2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03405199 _cell_length_b 4.89231213 _cell_length_c 6.68521262 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.04264487 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTe2As _chemical_formula_sum 'Ba1 Te2 As1' _cell_volume 154.67321318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.01086558 0.00000000 3.25627695 1 Ba Ba1 1 2.82237284 2.44615607 1.39000077 1 Te Te2 1 0.27539725 0.00000000 0.68446753 1 Te Te3 1 0.00571371 2.44615607 4.08976687 1 [/CIF]
AsBaTe2
Pm
6
monoclinic
m
5,018.429798
false
[CIF] data_CaCr2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18651456 _cell_length_b 3.18651456 _cell_length_c 7.95642144 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCr2Br _chemical_formula_sum 'Ca1 Cr2 Br1' _cell_volume 80.78850908 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.59325728 1.59325728 4.18074875 1 Ca Ca1 1 0.00000000 0.00000000 6.05368717 1 Cr Cr2 1 1.59325728 1.59325728 0.44116837 1 Cr Cr3 1 0.00000000 0.00000000 1.25902787 1 [/CIF]
BrCaCr2
P4mm
99
tetragonal
4mm
4,603.599117
false
[CIF] data_Mg2TaBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59723070 _cell_length_b 4.59723070 _cell_length_c 4.59723070 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2TaBe _chemical_formula_sum 'Mg2 Ta1 Be1' _cell_volume 68.70271435 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 4.87609950 4.87609950 4.87609950 1 Mg Mg2 1 1.62536650 1.62536650 1.62536650 1 Ta Ta3 1 3.25073300 3.25073300 3.25073300 1 [/CIF]
BeMg2Ta
Fm-3m
225
cubic
m-3m
5,766.219163
false
[CIF] data_Ni2AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23099723 _cell_length_b 4.23099723 _cell_length_c 3.16022416 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2AsSe _chemical_formula_sum 'Ni2 As1 Se1' _cell_volume 56.57223945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 0.00000000 2.11549861 1.58011208 1 Ni Ni2 1 2.11549861 0.00000000 1.58011208 1 Se Se3 1 2.11549861 2.11549861 0.00000000 1 [/CIF]
AsNi2Se
P4/mmm
123
tetragonal
4/mmm
7,962.417258
false
[CIF] data_TlBiRhPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20229064 _cell_length_b 5.20229064 _cell_length_c 5.20229064 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBiRhPb _chemical_formula_sum 'Tl1 Bi1 Rh1 Pb1' _cell_volume 99.55632050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.51786249 5.51786249 5.51786249 1 Pb Pb1 1 1.83928750 1.83928750 1.83928750 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.67857499 3.67857499 3.67857499 1 [/CIF]
BiPbRhTl
F-43m
216
cubic
-43m
12,067.027629
false
[CIF] data_TlCrCdMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72516710 _cell_length_b 4.72516710 _cell_length_c 4.72516710 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCrCdMo _chemical_formula_sum 'Tl1 Cr1 Cd1 Mo1' _cell_volume 74.59960312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.34119770 3.34119770 3.34119770 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 5.01179655 5.01179655 5.01179655 1 Tl Tl3 1 1.67059885 1.67059885 1.67059885 1 [/CIF]
CdCrMoTl
F-43m
216
cubic
-43m
10,345.044251
false
[CIF] data_NaSrAgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35016034 _cell_length_b 5.35016034 _cell_length_c 5.35016034 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrAgMo _chemical_formula_sum 'Na1 Sr1 Ag1 Mo1' _cell_volume 108.28926257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.67470199 5.67470199 5.67470199 1 Mo Mo1 1 1.89156733 1.89156733 1.89156733 1 Na Na2 1 0.00000000 -0.00000000 0.00000000 1 Sr Sr3 1 3.78313466 3.78313466 3.78313466 1 [/CIF]
AgMoNaSr
F-43m
216
cubic
-43m
4,821.683329
false
[CIF] data_BeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98973040 _cell_length_b 3.98973040 _cell_length_c 3.98973040 _cell_angle_alpha 137.31018373 _cell_angle_beta 134.34985607 _cell_angle_gamma 64.27368414 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeB _chemical_formula_sum 'Be2 B2' _cell_volume 30.37256061 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.45218755 -0.77384600 2.10918375 1 B B1 1 0.00000000 2.32153801 1.26924035 1 Be Be2 1 0.00000000 0.77384600 2.52752225 1 Be Be3 1 1.45218755 0.77384600 0.85090185 1 [/CIF]
B2Be2
Imma
74
orthorhombic
mmm
2,167.559631
false
[CIF] data_BaCuHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41516671 _cell_length_b 5.41516671 _cell_length_c 5.41516671 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuHg2 _chemical_formula_sum 'Ba1 Cu1 Hg2' _cell_volume 112.28467732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.82910110 3.82910110 3.82910110 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 1.91455055 1.91455055 1.91455055 1 Hg Hg3 1 5.74365165 5.74365165 5.74365165 1 [/CIF]
BaCuHg2
Fm-3m
225
cubic
m-3m
8,903.552564
false
[CIF] data_Li2GaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98760095 _cell_length_b 2.98760095 _cell_length_c 6.29869701 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GaOs _chemical_formula_sum 'Li2 Ga1 Os1' _cell_volume 56.22065427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.67115975 1 Li Li1 1 1.49380048 1.49380048 6.29790004 1 Li Li2 1 0.00000000 0.00000000 1.61025433 1 Os Os3 1 1.49380048 1.49380048 3.16742841 1 [/CIF]
GaLi2Os
P4mm
99
tetragonal
4mm
8,088.018917
false
[CIF] data_LaNbCdAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12247367 _cell_length_b 5.12247367 _cell_length_c 5.12247367 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNbCdAg _chemical_formula_sum 'La1 Nb1 Cd1 Ag1' _cell_volume 95.04389087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81106793 1.81106794 1.81106793 1 Cd Cd1 1 5.43320380 5.43320380 5.43320381 1 La La2 1 3.62213587 3.62213587 3.62213587 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCdLaNb
F-43m
216
cubic
-43m
7,898.612349
false
[CIF] data_ScTa2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86948155 _cell_length_b 2.86948155 _cell_length_c 9.04357218 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.62478663 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTa2Al _chemical_formula_sum 'Sc1 Ta2 Al1' _cell_volume 74.43415043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 0.00000000 0.00000000 4.52178609 1 Ta Ta2 1 2.00005738 0.00000000 6.99117119 1 Ta Ta3 1 2.00005738 0.00000000 2.05240099 1 [/CIF]
AlScTa2
Cmmm
65
orthorhombic
mmm
9,678.31285
false
[CIF] data_NbIrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94675769 _cell_length_b 3.94675769 _cell_length_c 3.94675769 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbIrO3 _chemical_formula_sum 'Nb1 Ir1 O3' _cell_volume 61.47823511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97337885 1.97337885 1.97337885 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 1.97337885 1.97337885 1 O O3 1 1.97337885 0.00000000 1.97337885 1 O O4 1 1.97337885 1.97337885 0.00000000 1 [/CIF]
IrNbO3
Pm-3m
221
cubic
m-3m
8,997.678552
false
[CIF] data_Hf2TlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74140211 _cell_length_b 8.74140211 _cell_length_c 8.74140211 _cell_angle_alpha 22.00738750 _cell_angle_beta 22.00738750 _cell_angle_gamma 22.00738750 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TlFe _chemical_formula_sum 'Hf2 Tl1 Fe1' _cell_volume 82.22551788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 -0.00000000 -0.00000000 6.86287018 1 Hf Hf2 1 0.00000000 0.00000000 18.71646988 1 Tl Tl3 1 0.00000000 -0.00000000 12.78967003 1 [/CIF]
FeHf2Tl
R-3m
166
trigonal
-3m
12,464.482085
false
[CIF] data_Ge2AsP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66711884 _cell_length_b 4.66711884 _cell_length_c 4.66711884 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2AsP _chemical_formula_sum 'Ge2 As1 P1' _cell_volume 71.88389162 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 3.30015138 3.30015138 3.30015138 1 Ge Ge1 1 1.65007569 1.65007569 1.65007569 1 Ge Ge2 1 4.95022707 4.95022707 4.95022707 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsGe2P
Fm-3m
225
cubic
m-3m
5,802.224834
false
[CIF] data_TiTlCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54878807 _cell_length_b 4.54878807 _cell_length_c 4.54878807 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTlCuPd _chemical_formula_sum 'Ti1 Tl1 Cu1 Pd1' _cell_volume 66.55368578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 1.60823945 1.60823945 1.60823945 1 Pd Pd1 1 4.82471834 4.82471834 4.82471834 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.21647889 3.21647889 3.21647889 1 [/CIF]
CuPdTiTl
F-43m
216
cubic
-43m
10,534.452787
false
[CIF] data_Bi2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38312035 _cell_length_b 6.38312035 _cell_length_c 3.33104463 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2O _chemical_formula_sum 'Bi4 O2' _cell_volume 135.72083323 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.68438846 1.68438846 0.00000000 1 Bi Bi1 1 4.69873189 4.69873189 0.00000000 1 Bi Bi2 1 4.87594863 1.50717172 1.66552232 1 Bi Bi3 1 1.50717172 4.87594863 1.66552232 1 O O4 1 0.00000000 0.00000000 0.00000000 1 O O5 1 3.19156018 3.19156018 1.66552232 1 [/CIF]
Bi4O2
P4_2/mnm
136
tetragonal
4/mmm
10,618.972022
false
[CIF] data_Y2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16323850 _cell_length_b 4.16323850 _cell_length_c 4.89707311 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MoW _chemical_formula_sum 'Y2 Mo1 W1' _cell_volume 84.87878808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 2.08161925 2.08161925 0.00000000 1 Y Y2 1 2.08161925 0.00000000 2.44853656 1 Y Y3 1 0.00000000 2.08161925 2.44853656 1 [/CIF]
MoWY2
P4/mmm
123
tetragonal
4/mmm
8,952.55602
false
[CIF] data_HfGeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.60677675 _cell_length_b 10.60677675 _cell_length_c 10.60677675 _cell_angle_alpha 17.58901614 _cell_angle_beta 17.58901614 _cell_angle_gamma 17.58901614 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGeSb2 _chemical_formula_sum 'Hf1 Ge1 Sb2' _cell_volume 95.11077342 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 15.66026174 1 Sb Sb2 1 -0.00000000 0.00000000 23.65842221 1 Sb Sb3 1 -0.00000000 0.00000000 7.66210128 1 [/CIF]
GeHfSb2
R-3m
166
trigonal
-3m
8,636.094738
false
[CIF] data_Re2SbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92955717 _cell_length_b 4.92955717 _cell_length_c 2.93168868 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 114.31297603 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2SbIr _chemical_formula_sum 'Re2 Sb1 Ir1' _cell_volume 64.92318654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.67352760 -0.00000000 0.00000000 1 Re Re1 1 1.33676380 -2.07079599 1.46584434 1 Re Re2 1 1.33676380 2.07079598 1.46584434 1 Sb Sb3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
IrRe2Sb
Cmmm
65
orthorhombic
mmm
17,555.809122
false
[CIF] data_AsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93301229 _cell_length_b 5.93301229 _cell_length_c 4.06157853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.72828759 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsSe _chemical_formula_sum 'As2 Se2' _cell_volume 90.49992033 _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 As As0 1 1.99373569 -4.09415722 3.04618390 1 As As1 1 1.99373569 4.09415722 1.01539463 1 Se Se2 1 1.99373569 -1.59764263 3.04618390 1 Se Se3 1 1.99373569 1.59764263 1.01539463 1 [/CIF]
As2Se2
Cmcm
63
orthorhombic
mmm
5,646.997423
false
[CIF] data_RbEr2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73025052 _cell_length_b 5.73025052 _cell_length_c 5.73025052 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbEr2Mg _chemical_formula_sum 'Rb1 Er2 Mg1' _cell_volume 133.04722773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 6.07784850 6.07784850 6.07784850 1 Er Er1 1 2.02594950 2.02594950 2.02594950 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Rb Rb3 1 4.05189900 4.05189900 4.05189900 1 [/CIF]
Er2MgRb
Fm-3m
225
cubic
m-3m
5,545.115392
false
[CIF] data_RbCdI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97884682 _cell_length_b 6.97884682 _cell_length_c 6.97884682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCdI3 _chemical_formula_sum 'Rb1 Cd1 I3' _cell_volume 339.89986967 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 3.48942341 0.00000000 1 I I1 1 0.00000000 0.00000000 3.48942341 1 I I2 1 3.48942341 0.00000000 0.00000000 1 Rb Rb3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 3.48942341 3.48942341 3.48942341 1 [/CIF]
CdI3Rb
Pm-3m
221
cubic
m-3m
2,826.641179
false
[CIF] data_BaTcPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15947327 _cell_length_b 5.15947327 _cell_length_c 5.15947327 _cell_angle_alpha 127.65480501 _cell_angle_beta 114.08517762 _cell_angle_gamma 88.91148494 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTcPd2 _chemical_formula_sum 'Ba1 Tc1 Pd2' _cell_volume 94.09637876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 -0.00000000 0.00000000 3.68278892 1 Pd Pd1 1 0.00000000 2.80683337 2.17771617 1 Pd Pd2 1 2.27572332 -0.00000000 1.50507275 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaPd2Tc
Immm
71
orthorhombic
mmm
7,924.891501
false
[CIF] data_Ba3Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.38256717 _cell_length_b 11.38256717 _cell_length_c 11.38256717 _cell_angle_alpha 22.58024142 _cell_angle_beta 22.58024142 _cell_angle_gamma 22.58024142 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Co _chemical_formula_sum 'Ba3 Co1' _cell_volume 190.74097180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 9.41180288 1 Ba Ba1 1 -0.00000000 -0.00000000 16.63185111 1 Ba Ba2 1 -0.00000000 -0.00000000 23.85189934 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba3Co
R-3m
166
trigonal
-3m
4,099.65101
false
[CIF] data_InHgB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32238318 _cell_length_b 4.32238318 _cell_length_c 4.32238318 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHgB _chemical_formula_sum 'In1 Hg1 B1' _cell_volume 57.10245719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 4.58457969 4.58457969 4.58457969 1 In In2 1 1.52819323 1.52819323 1.52819323 1 [/CIF]
BHgIn
F-43m
216
cubic
-43m
9,486.446301
false
[CIF] data_LaMnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74179308 _cell_length_b 3.74179308 _cell_length_c 6.96558717 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnBr _chemical_formula_sum 'La1 Mn1 Br1' _cell_volume 84.45938166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.16032525 0.01048370 1 La La1 1 1.87089652 1.08016263 2.29350609 1 Mn Mn2 1 0.00000000 0.00000000 4.66159739 1 [/CIF]
BrLaMn
P3m1
156
trigonal
3m
5,382.095321
false
[CIF] data_Y2FeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85281950 _cell_length_b 4.85281950 _cell_length_c 3.44859896 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2FeMo _chemical_formula_sum 'Y2 Fe1 Mo1' _cell_volume 81.21401270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 2.42640975 2.42640975 0.00000000 1 Y Y2 1 2.42640975 0.00000000 1.72429948 1 Y Y3 1 0.00000000 2.42640975 1.72429948 1 [/CIF]
FeMoY2
P4/mmm
123
tetragonal
4/mmm
6,739.49469
false
[CIF] data_YCdCoBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99857907 _cell_length_b 4.99857907 _cell_length_c 4.99857907 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCdCoBi _chemical_formula_sum 'Y1 Cd1 Co1 Bi1' _cell_volume 88.31301312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.30179374 5.30179374 5.30179374 1 Cd Cd1 1 3.53452916 3.53452916 3.53452916 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 1.76726458 1.76726458 1.76726458 1 [/CIF]
BiCdCoY
F-43m
216
cubic
-43m
8,822.884167
false
[CIF] data_BeNi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69960218 _cell_length_b 2.69960218 _cell_length_c 6.43309341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2Au _chemical_formula_sum 'Be1 Ni2 Au1' _cell_volume 46.88343223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.21654671 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 1.34980109 1.34980109 1.25042443 1 Ni Ni3 1 1.34980109 1.34980109 5.18266898 1 [/CIF]
AuBeNi2
P4/mmm
123
tetragonal
4/mmm
11,453.110507
false
[CIF] data_TcAg2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42677724 _cell_length_b 4.42677724 _cell_length_c 4.42677724 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcAg2Ru _chemical_formula_sum 'Tc1 Ag2 Ru1' _cell_volume 61.34059812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56510210 1.56510210 1.56510210 1 Ag Ag1 1 4.69530630 4.69530630 4.69530630 1 Ru Ru2 1 3.13020420 3.13020420 3.13020420 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2RuTc
Fm-3m
225
cubic
m-3m
11,253.672672
false
[CIF] data_Os5Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77219211 _cell_length_b 7.77219211 _cell_length_c 7.77219211 _cell_angle_alpha 95.89399408 _cell_angle_beta 95.89399408 _cell_angle_gamma 142.61970525 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os5Au3 _chemical_formula_sum 'Os10 Au6' _cell_volume 270.00035607 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 3.07051603 2.13543648 -0.00000000 1 Au Au1 1 0.00000000 0.00000000 1.24529988 1 Au Au2 1 3.07051603 -2.13543648 2.49059976 1 Au Au3 1 2.13543648 7.34138899 -0.00000000 1 Au Au4 1 0.00000000 0.00000000 3.73589964 1 Au Au5 1 2.13543648 3.07051603 2.49059976 1 Os Os6 1 7.54864878 0.51960565 0.00000000 1 Os Os7 1 0.51960565 2.86325623 -0.00000000 1 Os Os8 1 5.20595251 -0.00000000 1.24529988 1 Os Os9 1 5.72555816 2.34269628 -0.00000000 1 Os Os10 1 2.34269628 4.68634686 -0.00000000 1 Os Os11 1 2.86325623 0.51960565 2.49059976 1 Os Os12 1 -0.51960565 2.86325623 2.49059976 1 Os Os13 1 -0.00000000 5.20595251 1.24529988 1 Os Os14 1 4.68634686 2.34269628 2.49059976 1 Os Os15 1 -2.34269628 4.68634686 2.49059976 1 [/CIF]
Au6Os10
I4/mcm
140
tetragonal
4/mmm
18,967.63458
false
[CIF] data_ScCdAgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75950684 _cell_length_b 4.75950684 _cell_length_c 4.75950684 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCdAgMo _chemical_formula_sum 'Sc1 Cd1 Ag1 Mo1' _cell_volume 76.23788989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68273978 1.68273978 1.68273978 1 Cd Cd1 1 5.04821934 5.04821934 5.04821934 1 Mo Mo2 1 3.36547956 3.36547956 3.36547956 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCdMoSc
F-43m
216
cubic
-43m
7,867.198253
false
[CIF] data_SrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65884116 _cell_length_b 3.65884116 _cell_length_c 9.21688301 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTi _chemical_formula_sum 'Sr2 Ti2' _cell_volume 123.38750629 _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 Sr Sr0 1 1.82942058 0.00000000 6.34227130 1 Sr Sr1 1 0.00000000 1.82942058 2.87461171 1 Ti Ti2 1 1.82942058 0.00000000 0.47371295 1 Ti Ti3 1 0.00000000 1.82942058 8.74317006 1 [/CIF]
Sr2Ti2
P4/nmm
129
tetragonal
4/mmm
3,646.746146
false
[CIF] data_NaAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84512461 _cell_length_b 7.84512461 _cell_length_c 5.33778028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 153.64537545 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAs2 _chemical_formula_sum 'Na2 As4' _cell_volume 145.83798461 _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 As As0 1 1.78841649 -4.56900231 4.00333521 1 As As1 1 1.78841649 1.40882207 4.00333521 1 As As2 1 1.78841649 4.56900231 1.33444507 1 As As3 1 1.78841649 -1.40882207 1.33444507 1 Na Na4 1 1.78841649 6.19029038 4.00333521 1 Na Na5 1 1.78841649 -6.19029038 1.33444507 1 [/CIF]
As4Na2
Cmcm
63
orthorhombic
mmm
3,935.818206
false
[CIF] data_Al2ReAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38977736 _cell_length_b 4.38977736 _cell_length_c 4.38977736 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2ReAg _chemical_formula_sum 'Al2 Re1 Ag1' _cell_volume 59.81532764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.55202067 1.55202067 1.55202067 1 Al Al2 1 4.65606201 4.65606201 4.65606201 1 Re Re3 1 3.10404134 3.10404134 3.10404134 1 [/CIF]
AgAl2Re
Fm-3m
225
cubic
m-3m
9,661.924105
false
[CIF] data_CaSn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51815134 _cell_length_b 3.51815134 _cell_length_c 7.45659811 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn2Ru _chemical_formula_sum 'Ca1 Sn2 Ru1' _cell_volume 92.29321445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 3.92095868 1 Ru Ru1 1 1.75907567 1.75907567 6.03928381 1 Sn Sn2 1 0.00000000 0.00000000 7.08119165 1 Sn Sn3 1 1.75907567 1.75907567 1.60006121 1 [/CIF]
CaRuSn2
P4mm
99
tetragonal
4mm
6,811.193691
false
[CIF] data_SrTeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48955533 _cell_length_b 5.48955533 _cell_length_c 5.48955533 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTeCl2 _chemical_formula_sum 'Sr1 Te1 Cl2' _cell_volume 116.97592890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Cl Cl1 1 5.82255270 5.82255270 5.82255270 1 Sr Sr2 1 3.88170180 3.88170180 3.88170180 1 Te Te3 1 1.94085090 1.94085090 1.94085090 1 [/CIF]
Cl2SrTe
F-43m
216
cubic
-43m
4,061.71941
false
[CIF] data_KBaCa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26830656 _cell_length_b 4.26830656 _cell_length_c 10.90398937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaCa _chemical_formula_sum 'K1 Ba1 Ca1' _cell_volume 172.03913832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13415330 1.23215396 0.21095501 1 Ca Ca1 1 0.00000002 2.46430793 3.52425703 1 K K2 1 0.00000000 0.00000000 7.16877733 1 [/CIF]
BaCaK
P3m1
156
trigonal
3m
2,089.711627
false
[CIF] data_NaTiBeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46590603 _cell_length_b 4.46590603 _cell_length_c 4.46590603 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiBeMo _chemical_formula_sum 'Na1 Ti1 Be1 Mo1' _cell_volume 62.98160802 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.73680866 4.73680866 4.73680866 1 Na Na2 1 1.57893622 1.57893622 1.57893622 1 Ti Ti3 1 3.15787244 3.15787244 3.15787244 1 [/CIF]
BeMoNaTi
F-43m
216
cubic
-43m
4,635.81118
false
[CIF] data_Tl2VP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00848741 _cell_length_b 5.00848741 _cell_length_c 3.48731492 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.25664195 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2VP _chemical_formula_sum 'Tl2 V1 P1' _cell_volume 81.52753993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 1.41379353 2.06698437 1.74365746 1 Tl Tl2 1 1.41379354 -2.06698436 1.74365746 1 V V3 1 2.82758707 -0.00000000 0.00000000 1 [/CIF]
PTl2V
Cmmm
65
orthorhombic
mmm
9,994.124707
false
[CIF] data_BaLaTiTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16514438 _cell_length_b 5.16514438 _cell_length_c 5.16514438 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaTiTc _chemical_formula_sum 'Ba1 La1 Ti1 Tc1' _cell_volume 97.43890629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.65230862 3.65230862 3.65230862 1 La La1 1 1.82615431 1.82615431 1.82615431 1 Tc Tc2 1 5.47846293 5.47846293 5.47846293 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaLaTcTi
F-43m
216
cubic
-43m
7,208.798489
false
[CIF] data_Hf2MgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95791242 _cell_length_b 4.95791242 _cell_length_c 4.95791242 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MgSn _chemical_formula_sum 'Hf2 Mg1 Sn1' _cell_volume 86.17505190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.75288675 1.75288674 1.75288674 1 Hf Hf1 1 5.25866024 5.25866024 5.25866023 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 3.50577349 3.50577349 3.50577349 1 [/CIF]
Hf2MgSn
Fm-3m
225
cubic
m-3m
9,634.589273
false
[CIF] data_Hf2TlSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39066543 _cell_length_b 4.39066543 _cell_length_c 4.13758988 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TlSi _chemical_formula_sum 'Hf2 Tl1 Si1' _cell_volume 79.76422153 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19533272 0.00000000 2.06879494 1 Hf Hf1 1 0.00000000 2.19533272 2.06879494 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 2.19533272 2.19533272 0.00000000 1 [/CIF]
Hf2SiTl
P4/mmm
123
tetragonal
4/mmm
12,271.200564
false
[CIF] data_Na2PmTm _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55925300 _cell_length_b 5.55925300 _cell_length_c 5.55925300 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PmTm _chemical_formula_sum 'Na2 Pm1 Tm1' _cell_volume 121.48826195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.89647824 5.89647824 5.89647824 1 Na Na1 1 1.96549275 1.96549275 1.96549275 1 Pm Pm2 1 0.00000000 0.00000000 0.00000000 1 Tm Tm3 1 3.93098549 3.93098549 3.93098549 1 [/CIF]
Na2PmTm
Fm-3m
225
cubic
m-3m
4,919.412217
false
[CIF] data_RbCuSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80735820 _cell_length_b 4.80735820 _cell_length_c 4.80735820 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCuSi3 _chemical_formula_sum 'Rb1 Si3 Cu1' _cell_volume 111.10137884 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 2.40367910 0.00000000 1 Si Si1 1 0.00000000 0.00000000 2.40367910 1 Si Si2 1 2.40367910 0.00000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 Rb Rb4 1 2.40367910 2.40367910 2.40367910 1 [/CIF]
CuRbSi3
Pm-3m
221
cubic
m-3m
3,486.4954
false
[CIF] data_CaMo2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43203384 _cell_length_b 5.49517127 _cell_length_c 4.34918516 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.91889720 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMo2Se _chemical_formula_sum 'Ca1 Mo2 Se1' _cell_volume 81.97795553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.97082921 2.74758564 0.91430765 1 Mo Mo2 1 2.31557298 2.74758564 3.43243861 1 Se Se3 1 1.64320109 0.00000000 2.17337313 1 [/CIF]
CaMo2Se
P2/m
10
monoclinic
2/m
6,298.740969
false
[CIF] data_CuRe2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10866744 _cell_length_b 3.10866744 _cell_length_c 5.84793008 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuRe2Ru _chemical_formula_sum 'Cu1 Re2 Ru1' _cell_volume 56.51330421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 4.38385190 1 Re Re1 1 1.55433372 1.55433372 5.77811445 1 Re Re2 1 0.00000000 0.00000000 1.40441339 1 Ru Ru3 1 1.55433372 1.55433372 3.05344546 1 [/CIF]
CuRe2Ru
P4mm
99
tetragonal
4mm
15,779.63468
false
[CIF] data_K2CdSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90010225 _cell_length_b 5.90010225 _cell_length_c 5.90010225 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CdSb _chemical_formula_sum 'K2 Cd1 Sb1' _cell_volume 145.23243414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 2.08600115 2.08600115 2.08600115 1 K K2 1 6.25800346 6.25800346 6.25800347 1 Sb Sb3 1 4.17200231 4.17200231 4.17200231 1 [/CIF]
CdK2Sb
Fm-3m
225
cubic
m-3m
3,571.506641
false
[CIF] data_BePOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80691136 _cell_length_b 4.80691136 _cell_length_c 4.80691136 _cell_angle_alpha 137.70251389 _cell_angle_beta 137.70251389 _cell_angle_gamma 61.35891907 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePOs2 _chemical_formula_sum 'Be1 P1 Os2' _cell_volume 49.73755669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 1.73428731 -0.00000000 2.06705660 1 Os Os2 1 0.00000000 0.00000000 4.13411319 1 P P3 1 0.00000000 1.73428731 2.06705660 1 [/CIF]
BeOs2P
I-4m2
119
tetragonal
-42m
14,037.01673
false
[CIF] data_LaTc2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97191524 _cell_length_b 4.97191524 _cell_length_c 4.97191524 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTc2Bi _chemical_formula_sum 'La1 Tc2 Bi1' _cell_volume 86.90727854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.27351247 5.27351247 5.27351247 1 La La1 1 3.51567498 3.51567498 3.51567498 1 Tc Tc2 1 1.75783749 1.75783749 1.75783749 1 Tc Tc3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
BiLaTc2
F-43m
216
cubic
-43m
10,426.667492
false
[CIF] data_AlNi2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11396837 _cell_length_b 3.11396837 _cell_length_c 6.40578254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlNi2Cl _chemical_formula_sum 'Al1 Ni2 Cl1' _cell_volume 62.11558559 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.51133682 1 Cl Cl1 1 1.55698418 1.55698418 5.49675094 1 Ni Ni2 1 0.00000000 0.00000000 0.09636539 1 Ni Ni3 1 1.55698418 1.55698418 1.50422065 1 [/CIF]
AlClNi2
P4mm
99
tetragonal
4mm
4,808.074891
false
[CIF] data_ScAlAg4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45071335 _cell_length_b 5.45071335 _cell_length_c 5.45071335 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlAg4 _chemical_formula_sum 'Sc1 Al1 Ag4' _cell_volume 114.51042629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.89104605 2.89104605 4.81742669 1 Ag Ag1 1 2.89104605 4.81742669 2.89104605 1 Ag Ag2 1 4.81742669 2.89104605 2.89104605 1 Ag Ag3 1 4.81742669 4.81742669 4.81742669 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 Sc Sc5 1 1.92711819 1.92711819 1.92711819 1 [/CIF]
Ag4AlSc
F-43m
216
cubic
-43m
7,300.054805
false