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_BaVCrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60694210 _cell_length_b 4.60694210 _cell_length_c 4.60694210 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaVCrFe _chemical_formula_sum 'Ba1 V1 Cr1 Fe1' _cell_volume 69.13902720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62880000 1.62880000 1.62880000 1 Cr Cr1 1 4.88640000 4.88640000 4.88640000 1 Fe Fe2 1 3.25760000 3.25760000 3.25760000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaCrFeV
F-43m
216
cubic
-43m
7,111.780115
false
[CIF] data_BiBW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02413927 _cell_length_b 3.02413927 _cell_length_c 7.38587711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiBW2 _chemical_formula_sum 'Bi1 B1 W2' _cell_volume 67.54693586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 0.00000000 0.00000000 3.69293856 1 W W2 1 1.51206964 1.51206964 6.19425787 1 W W3 1 1.51206964 1.51206964 1.19161924 1 [/CIF]
BBiW2
P4/mmm
123
tetragonal
4/mmm
14,442.094193
false
[CIF] data_ScC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50940216 _cell_length_b 6.50940216 _cell_length_c 2.69077019 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScC2 _chemical_formula_sum 'Sc3 C6' _cell_volume 98.73916410 _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 C C0 1 1.85059996 0.00000000 1.34538509 1 C C1 1 -0.92529998 1.60266658 1.34538509 1 C C2 1 2.32940110 4.03464106 1.34538509 1 C C3 1 2.49666561 0.00000000 0.00000000 1 C C4 1 -1.24833280 2.16217584 0.00000000 1 C C5 1 2.00636827 3.47513179 0.00000000 1 Sc Sc6 1 -0.00000000 3.75820509 1.34538509 1 Sc Sc7 1 3.25470108 1.87910254 1.34538509 1 Sc Sc8 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
C6Sc3
P-62m
189
hexagonal
-6m2
3,480.063528
false
[CIF] data_KSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70241844 _cell_length_b 6.70241844 _cell_length_c 6.70241844 _cell_angle_alpha 152.92146286 _cell_angle_beta 152.92146286 _cell_angle_gamma 38.66916557 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSiRh _chemical_formula_sum 'K1 Si1 Rh1' _cell_volume 62.28586601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.02131364 1 Rh Rh1 1 0.00000000 -0.00000000 3.64032660 1 Si Si2 1 0.00000000 -0.00000000 8.98718107 1 [/CIF]
KRhSi
I4mm
107
tetragonal
4mm
4,534.592952
false
[CIF] data_CaBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19423808 _cell_length_b 3.19423808 _cell_length_c 8.39451702 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBe _chemical_formula_sum 'Ca2 Be2' _cell_volume 85.65057435 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.59711904 0.00000000 4.61129615 1 Be Be1 1 0.00000000 1.59711904 3.78322087 1 Ca Ca2 1 1.59711904 0.00000000 1.65577928 1 Ca Ca3 1 0.00000000 1.59711904 6.73873774 1 [/CIF]
Be2Ca2
P4/nmm
129
tetragonal
4/mmm
1,903.458689
false
[CIF] data_SrVGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41983744 _cell_length_b 3.41983744 _cell_length_c 6.84182223 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrVGe2 _chemical_formula_sum 'Sr1 V1 Ge2' _cell_volume 80.01708222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70991872 1.70991872 1.26150757 1 Ge Ge1 1 1.70991872 1.70991872 5.58031466 1 Sr Sr2 1 0.00000000 0.00000000 3.42091112 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2SrV
P4/mmm
123
tetragonal
4/mmm
5,890.365987
false
[CIF] data_Li2CoAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94261779 _cell_length_b 3.21114075 _cell_length_c 5.82054196 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CoAs _chemical_formula_sum 'Li2 Co1 As1' _cell_volume 54.99923167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47130889 1.60557038 3.13975755 1 Co Co1 1 0.00000000 0.00000000 4.17053641 1 Li Li2 1 1.47130889 1.60557038 5.69164437 1 Li Li3 1 0.00000000 0.00000000 1.54941663 1 [/CIF]
AsCoLi2
Pmm2
25
orthorhombic
mm2
4,460.475396
false
[CIF] data_MgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53184113 _cell_length_b 6.53184113 _cell_length_c 3.73786926 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRh2 _chemical_formula_sum 'Mg3 Rh6' _cell_volume 138.11026681 _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 Mg Mg0 1 0.00000000 3.77116023 1.86893463 1 Mg Mg1 1 3.26592056 1.88558012 1.86893463 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.63691456 0.00000000 1.86893463 1 Rh Rh4 1 -0.81845728 1.41760959 1.86893463 1 Rh Rh5 1 2.44746328 4.23913076 1.86893463 1 Rh Rh6 1 3.84227602 0.00000000 0.00000000 1 Rh Rh7 1 -1.92113801 3.32750864 0.00000000 1 Rh Rh8 1 1.34478255 2.32923171 0.00000000 1 [/CIF]
Mg3Rh6
P-62m
189
hexagonal
-6m2
8,300.250594
false
[CIF] data_ZrRu2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12030537 _cell_length_b 5.12030537 _cell_length_c 5.12030537 _cell_angle_alpha 134.27225230 _cell_angle_beta 134.27225230 _cell_angle_gamma 66.66308260 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRu2Br _chemical_formula_sum 'Zr1 Ru2 Br1' _cell_volume 67.72903923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 1.98945905 0.00000000 2.13902037 1 Ru Ru2 1 -0.00000000 1.98945905 2.13902037 1 Zr Zr3 1 0.00000000 -0.00000000 4.27804073 1 [/CIF]
BrRu2Zr
I4/mmm
139
tetragonal
4/mmm
9,151.556015
false
[CIF] data_TePdBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06835486 _cell_length_b 5.06835486 _cell_length_c 5.06835486 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePdBr2 _chemical_formula_sum 'Te1 Pd1 Br2' _cell_volume 92.06319576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.37580214 5.37580214 5.37580214 1 Pd Pd2 1 3.58386809 3.58386809 3.58386809 1 Te Te3 1 1.79193405 1.79193405 1.79193405 1 [/CIF]
Br2PdTe
F-43m
216
cubic
-43m
7,103.456156
false
[CIF] data_TlVGaAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75576834 _cell_length_b 4.75576834 _cell_length_c 4.75576834 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlVGaAu _chemical_formula_sum 'Tl1 V1 Ga1 Au1' _cell_volume 76.05838074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.36283604 3.36283604 3.36283604 1 Ga Ga1 1 1.68141802 1.68141802 1.68141802 1 Tl Tl2 1 5.04425406 5.04425406 5.04425406 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuGaTlV
F-43m
216
cubic
-43m
11,396.840751
false
[CIF] data_PmP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55841900 _cell_length_b 3.55841900 _cell_length_c 3.55841900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmP _chemical_formula_sum 'Pm1 P1' _cell_volume 45.05793181 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pm Pm1 1 1.77920950 1.77920950 1.77920950 1 [/CIF]
PPm
Pm-3m
221
cubic
m-3m
6,485.235668
false
[CIF] data_Al3FeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43677620 _cell_length_b 4.43677620 _cell_length_c 4.43677620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3FeCu _chemical_formula_sum 'Al3 Fe1 Cu1' _cell_volume 87.33786429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 2.21838810 2.21838810 2.21838810 1 Al Al2 1 0.00000000 2.21838810 0.00000000 1 Al Al3 1 0.00000000 0.00000000 2.21838810 1 Al Al4 1 2.21838810 0.00000000 0.00000000 1 [/CIF]
Al3CuFe
Pm-3m
221
cubic
m-3m
3,808.944942
false
[CIF] data_K2SiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22155747 _cell_length_b 6.22155747 _cell_length_c 3.39448102 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SiHg _chemical_formula_sum 'K2 Si1 Hg1' _cell_volume 131.39281555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.11077874 3.11077874 0.00000000 1 K K1 1 3.11077874 0.00000000 1.69724051 1 K K2 1 0.00000000 3.11077874 1.69724051 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgK2Si
P4/mmm
123
tetragonal
4/mmm
3,878.241808
false
[CIF] data_NbCuOsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11012084 _cell_length_b 4.11012084 _cell_length_c 4.11012084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCuOsC _chemical_formula_sum 'Nb1 Cu1 Os1 C1' _cell_volume 49.09630120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45314716 1.45314716 1.45314716 1 Os Os1 1 4.35944148 4.35944148 4.35944148 1 Cu Cu2 1 2.90629432 2.90629432 2.90629432 1 C C3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CCuNbOs
F-43m
216
cubic
-43m
12,131.746338
false
[CIF] data_KLaPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65008271 _cell_length_b 3.65008271 _cell_length_c 10.29478116 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaPb2 _chemical_formula_sum 'K1 La1 Pb2' _cell_volume 137.15843815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 0.00000000 0.00000000 5.14739058 1 Pb Pb2 1 1.82504136 1.82504136 7.54179608 1 Pb Pb3 1 1.82504136 1.82504136 2.75298508 1 [/CIF]
KLaPb2
P4/mmm
123
tetragonal
4/mmm
7,172.069068
false
[CIF] data_ScTiCu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55769278 _cell_length_b 4.55769278 _cell_length_c 4.55769278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTiCu3 _chemical_formula_sum 'Sc1 Ti1 Cu3' _cell_volume 94.67496258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Cu Cu1 1 2.27884639 0.00000000 2.27884639 1 Cu Cu2 1 2.27884639 2.27884639 0.00000000 1 Cu Cu3 1 0.00000000 2.27884639 2.27884639 1 Ti Ti4 1 2.27884639 2.27884639 2.27884639 1 [/CIF]
Cu3ScTi
Pm-3m
221
cubic
m-3m
4,971.725421
false
[CIF] data_Te2PtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41873387 _cell_length_b 3.41873387 _cell_length_c 7.44034996 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2PtAu _chemical_formula_sum 'Te2 Pt1 Au1' _cell_volume 86.96088532 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.72017498 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 1.70936694 1.70936694 1.70400844 1 Te Te3 1 1.70936694 1.70936694 5.73634152 1 [/CIF]
AuPtTe2
P4/mmm
123
tetragonal
4/mmm
12,359.405631
false
[CIF] data_CaTc3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90078035 _cell_length_b 4.90078035 _cell_length_c 4.90078035 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTc3Te _chemical_formula_sum 'Ca1 Tc3 Te1' _cell_volume 117.70521756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 2.45039017 2.45039017 2.45039017 1 Tc Tc2 1 2.45039017 0.00000000 2.45039017 1 Tc Tc3 1 2.45039017 2.45039017 0.00000000 1 Tc Tc4 1 0.00000000 2.45039017 2.45039017 1 [/CIF]
CaTc3Te
Pm-3m
221
cubic
m-3m
6,551.52518
false
[CIF] data_Sr2USi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60950937 _cell_length_b 5.60950937 _cell_length_c 5.60950937 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2USi _chemical_formula_sum 'Sr2 U1 Si1' _cell_volume 124.81294645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 5.94978317 5.94978317 5.94978317 1 Sr Sr2 1 1.98326106 1.98326106 1.98326106 1 U U3 1 3.96652211 3.96652211 3.96652211 1 [/CIF]
SiSr2U
Fm-3m
225
cubic
m-3m
5,871.876763
false
[CIF] data_In2PtSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06741082 _cell_length_b 5.06741082 _cell_length_c 5.06741082 _cell_angle_alpha 124.74752020 _cell_angle_beta 124.74752020 _cell_angle_gamma 81.95664403 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2PtSe _chemical_formula_sum 'In2 Pt1 Se1' _cell_volume 84.49259065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.34976774 0.00000000 1.91284053 1 In In1 1 0.00000000 2.34976774 1.91284053 1 Pt Pt2 1 0.00000000 0.00000000 3.82568106 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2PtSe
I4/mmm
139
tetragonal
4/mmm
9,898.859896
false
[CIF] data_ZrAg2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99867808 _cell_length_b 3.99867808 _cell_length_c 5.19146059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAg2Br _chemical_formula_sum 'Zr1 Ag2 Br1' _cell_volume 83.00847695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.99933904 0.00000000 2.59573030 1 Ag Ag1 1 0.00000000 1.99933904 2.59573030 1 Br Br2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 1.99933904 1.99933904 0.00000000 1 [/CIF]
Ag2BrZr
P4/mmm
123
tetragonal
4/mmm
7,739.010199
false
[CIF] data_CaIr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58335349 _cell_length_b 4.58335349 _cell_length_c 4.58335349 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIr2W _chemical_formula_sum 'Ca1 Ir2 W1' _cell_volume 68.08243200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.62046016 1.62046017 1.62046017 1 Ir Ir2 1 4.86138050 4.86138050 4.86138050 1 W W3 1 3.24092033 3.24092033 3.24092033 1 [/CIF]
CaIr2W
Fm-3m
225
cubic
m-3m
14,837.781679
false
[CIF] data_AlVInMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50099790 _cell_length_b 4.50099790 _cell_length_c 4.50099790 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVInMo _chemical_formula_sum 'Al1 V1 In1 Mo1' _cell_volume 64.47798164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 4.77402921 4.77402921 4.77402921 1 Mo Mo2 1 1.59134307 1.59134307 1.59134307 1 V V3 1 3.18268614 3.18268614 3.18268614 1 [/CIF]
AlInMoV
F-43m
216
cubic
-43m
7,435.086226
false
[CIF] data_TaGaAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90708316 _cell_length_b 2.90708316 _cell_length_c 8.16447497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaGaAg2 _chemical_formula_sum 'Ta1 Ga1 Ag2' _cell_volume 68.99905976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.14315026 1 Ag Ag1 1 1.45354158 1.45354158 2.13315336 1 Ga Ga2 1 0.00000000 0.00000000 4.10140784 1 Ta Ta3 1 1.45354158 1.45354158 6.03347589 1 [/CIF]
Ag2GaTa
P4mm
99
tetragonal
4mm
11,224.609612
false
[CIF] data_NbTcAgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49897418 _cell_length_b 4.49897418 _cell_length_c 4.49897418 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTcAgIr _chemical_formula_sum 'Nb1 Tc1 Ag1 Ir1' _cell_volume 64.39104954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.18125515 3.18125515 3.18125515 1 Ir Ir1 1 1.59062758 1.59062758 1.59062758 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 4.77188273 4.77188273 4.77188273 1 [/CIF]
AgIrNbTc
F-43m
216
cubic
-43m
12,685.233217
false
[CIF] data_CaPm2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26371702 _cell_length_b 5.26371702 _cell_length_c 5.26371702 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPm2Rh _chemical_formula_sum 'Ca1 Pm2 Rh1' _cell_volume 103.12467730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pm Pm1 1 5.58301500 5.58301500 5.58301500 1 Pm Pm2 1 1.86100500 1.86100500 1.86100500 1 Rh Rh3 1 3.72201000 3.72201000 3.72201000 1 [/CIF]
CaPm2Rh
Fm-3m
225
cubic
m-3m
6,972.007436
false
[CIF] data_Sr2GeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42304165 _cell_length_b 3.42304165 _cell_length_c 9.10159316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GeOs _chemical_formula_sum 'Sr2 Ge1 Os1' _cell_volume 106.64531605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.17827989 1 Os Os1 1 1.71152083 1.71152083 6.19865194 1 Sr Sr2 1 0.00000000 0.00000000 8.37497466 1 Sr Sr3 1 1.71152083 1.71152083 3.00207641 1 [/CIF]
GeOsSr2
P4mm
99
tetragonal
4mm
6,821.666412
false
[CIF] data_ScTlRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80135544 _cell_length_b 4.80135544 _cell_length_c 4.80135544 _cell_angle_alpha 125.55056486 _cell_angle_beta 125.55056486 _cell_angle_gamma 80.62808140 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTlRe2 _chemical_formula_sum 'Sc1 Tl1 Re2' _cell_volume 70.65521551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 -0.00000000 3.66108061 1 Re Re1 1 0.00000000 2.19653168 1.83054031 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 2.19653168 -0.00000000 1.83054031 1 [/CIF]
Re2ScTl
I-4m2
119
tetragonal
-42m
14,612.445676
false
[CIF] data_InSiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93748563 _cell_length_b 4.93748563 _cell_length_c 4.93748563 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSiSe2 _chemical_formula_sum 'In1 Si1 Se2' _cell_volume 85.11430075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 3.49132957 3.49132957 3.49132957 1 Se Se1 1 1.74566478 1.74566478 1.74566478 1 Se Se2 1 5.23699435 5.23699435 5.23699435 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InSe2Si
Fm-3m
225
cubic
m-3m
5,869.033469
false
[CIF] data_AgPdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53585906 _cell_length_b 4.53585906 _cell_length_c 2.76073175 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgPdPt _chemical_formula_sum 'Ag1 Pd1 Pt1' _cell_volume 49.18967396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.61877946 0.00091750 1 Pd Pd1 1 0.00000000 0.00000000 0.92185455 1 Pt Pt2 1 2.26792951 1.30938974 1.83795970 1 [/CIF]
AgPdPt
P3m1
156
trigonal
3m
13,819.537227
false
[CIF] data_MgReBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99742681 _cell_length_b 4.99742681 _cell_length_c 6.35066896 _cell_angle_alpha 100.50336710 _cell_angle_beta 100.50336710 _cell_angle_gamma 41.27346194 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgReBi2 _chemical_formula_sum 'Mg1 Re1 Bi2' _cell_volume 102.61916462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.14895257 -0.00000000 0.52848496 1 Bi Bi1 1 1.45427959 -0.00000000 4.11318835 1 Mg Mg2 1 3.96534439 -0.00000000 2.78690407 1 Re Re3 1 6.60611287 -0.00000000 1.91495065 1 [/CIF]
Bi2MgRe
Cm
8
monoclinic
m
10,169.675816
false
[CIF] data_BaScRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88332426 _cell_length_b 4.88332426 _cell_length_c 4.88332426 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaScRuRh _chemical_formula_sum 'Ba1 Sc1 Ru1 Rh1' _cell_volume 82.34394917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.17954755 5.17954755 5.17954755 1 Rh Rh1 1 3.45303170 3.45303170 3.45303170 1 Ru Ru2 1 1.72651585 1.72651585 1.72651585 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaRhRuSc
F-43m
216
cubic
-43m
7,789.244861
false
[CIF] data_CaSi2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88016010 _cell_length_b 3.88016010 _cell_length_c 10.66208160 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2Ni _chemical_formula_sum 'Ca2 Si4 Ni2' _cell_volume 139.01828447 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.94008005 1.12010574 7.99656120 1 Ca Ca1 1 -0.00000000 2.24021148 2.66552040 1 Ni Ni2 1 0.00000000 0.00000000 5.33104080 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Si Si4 1 1.94008005 1.12010574 4.66270154 1 Si Si5 1 -0.00000000 2.24021148 9.99374234 1 Si Si6 1 -0.00000000 2.24021148 5.99938006 1 Si Si7 1 1.94008005 1.12010574 0.66833926 1 [/CIF]
Ca2Ni2Si4
P6_3/mmc
194
hexagonal
6/mmm
3,701.497385
false
[CIF] data_TiTlCdIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68125522 _cell_length_b 4.68125522 _cell_length_c 4.68125522 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTlCdIr _chemical_formula_sum 'Ti1 Tl1 Cd1 Ir1' _cell_volume 72.53906609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 4.96522097 4.96522097 4.96522097 1 Ir Ir1 1 3.31014731 3.31014731 3.31014731 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 1.65507366 1.65507366 1.65507366 1 [/CIF]
CdIrTiTl
F-43m
216
cubic
-43m
12,747.864321
false
[CIF] data_FeRhPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30457413 _cell_length_b 3.30457413 _cell_length_c 6.72949744 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeRhPb2 _chemical_formula_sum 'Fe1 Rh1 Pb2' _cell_volume 73.48752646 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 1.65228707 1.65228707 1.63213240 1 Pb Pb2 1 1.65228707 1.65228707 5.09736504 1 Rh Rh3 1 0.00000000 0.00000000 3.36474872 1 [/CIF]
FePb2Rh
P4/mmm
123
tetragonal
4/mmm
12,951.025054
false
[CIF] data_Be2AgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30719619 _cell_length_b 4.30719619 _cell_length_c 5.36170762 _cell_angle_alpha 102.30110136 _cell_angle_beta 102.30110136 _cell_angle_gamma 42.47173080 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2AgSb _chemical_formula_sum 'Be2 Ag1 Sb1' _cell_volume 65.38679828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Be Be1 1 1.05282408 0.00000000 4.35045264 1 Be Be2 1 5.75110361 0.00000000 0.86931748 1 Sb Sb3 1 3.40196384 -0.00000000 2.60988506 1 [/CIF]
AgBe2Sb
C2/m
12
monoclinic
2/m
6,289.293379
false
[CIF] data_K2NiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93961784 _cell_length_b 3.93961784 _cell_length_c 10.97708532 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.50870966 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NiAs _chemical_formula_sum 'K2 Ni1 As1' _cell_volume 158.50651693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.48854266 1 K K1 1 2.21698882 0.00000000 8.21163853 1 K K2 1 2.21698882 0.00000000 2.76544679 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsK2Ni
Cmmm
65
orthorhombic
mmm
2,218.971455
false
[CIF] data_CuSnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75920891 _cell_length_b 4.75920891 _cell_length_c 4.75920891 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSnBr _chemical_formula_sum 'Cu1 Sn1 Br1' _cell_volume 76.22357392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68263444 1.68263444 1.68263445 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.04790333 5.04790333 5.04790334 1 [/CIF]
BrCuSn
F-43m
216
cubic
-43m
5,711.184865
false
[CIF] data_NbCdAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92322162 _cell_length_b 2.92322162 _cell_length_c 7.65478499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCdAg _chemical_formula_sum 'Nb1 Cd1 Ag1' _cell_volume 56.64833001 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.68772280 7.63839885 1 Cd Cd1 1 1.46161079 0.84386140 2.52019175 1 Nb Nb2 1 0.00000000 0.00000000 5.15097938 1 [/CIF]
AgCdNb
P3m1
156
trigonal
3m
9,180.445217
false
[CIF] data_TcP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79962978 _cell_length_b 3.79962978 _cell_length_c 5.92096571 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcP _chemical_formula_sum 'Tc2 P2' _cell_volume 74.02965815 _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 P P0 1 1.89981489 1.09685864 2.92009399 1 P P1 1 -0.00000000 2.19371728 5.88057685 1 Tc Tc2 1 1.89981489 1.09685864 5.19754999 1 Tc Tc3 1 -0.00000000 2.19371728 2.23706714 1 [/CIF]
P2Tc2
P6_3mc
186
hexagonal
6mm
5,826.60399
false
[CIF] data_NbNi2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34940236 _cell_length_b 4.34940236 _cell_length_c 4.34940236 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbNi2Au _chemical_formula_sum 'Nb1 Ni2 Au1' _cell_volume 58.18000555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53774595 1.53774595 1.53774595 1 Nb Nb1 1 3.07549190 3.07549190 3.07549190 1 Ni Ni2 1 4.61323785 4.61323785 4.61323785 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuNbNi2
F-43m
216
cubic
-43m
11,623.765194
false
[CIF] data_CuReTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26706710 _cell_length_b 3.26706710 _cell_length_c 7.19024546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuReTe2 _chemical_formula_sum 'Cu1 Re1 Te2' _cell_volume 76.74672024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.00000000 0.00000000 3.59512273 1 Te Te2 1 1.63353355 1.63353355 5.29871089 1 Te Te3 1 1.63353355 1.63353355 1.89153457 1 [/CIF]
CuReTe2
P4/mmm
123
tetragonal
4/mmm
10,925.472524
false
[CIF] data_Hf2BiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70144388 _cell_length_b 4.70144388 _cell_length_c 3.75938154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2BiW _chemical_formula_sum 'Hf2 Bi1 W1' _cell_volume 83.09577016 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 2.35072194 2.35072194 0.00000000 1 Hf Hf1 1 2.35072194 0.00000000 1.87969077 1 Hf Hf2 1 0.00000000 2.35072194 1.87969077 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiHf2W
P4/mmm
123
tetragonal
4/mmm
14,983.592334
false
[CIF] data_Mg2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96415801 _cell_length_b 4.96415801 _cell_length_c 2.71444356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ReW _chemical_formula_sum 'Mg2 Re1 W1' _cell_volume 66.89166552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 2.48207901 1.35722178 1 Mg Mg1 1 2.48207901 0.00000000 1.35722178 1 Re Re2 1 2.48207901 2.48207901 0.00000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2ReW
P4/mmm
123
tetragonal
4/mmm
10,392.868807
false
[CIF] data_Ga2SbPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24982455 _cell_length_b 5.24982455 _cell_length_c 5.24982455 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2SbPb _chemical_formula_sum 'Ga2 Sb1 Pb1' _cell_volume 102.31030298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 5.56827981 5.56827981 5.56827981 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 1.85609327 1.85609327 1.85609327 1 Sb Sb3 1 3.71218654 3.71218654 3.71218654 1 [/CIF]
Ga2PbSb
F-43m
216
cubic
-43m
7,602.425556
false
[CIF] data_BeWAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80031391 _cell_length_b 4.73584368 _cell_length_c 4.78989521 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeWAu2 _chemical_formula_sum 'Be1 W1 Au2' _cell_volume 63.52286668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40015695 0.00000000 2.39494760 1 Au Au1 1 0.00000000 2.36792184 2.39494760 1 Be Be2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.40015695 2.36792184 0.00000000 1 [/CIF]
Au2BeW
Pmmm
47
orthorhombic
mmm
15,339.042435
false
[CIF] data_GaSiW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40456179 _cell_length_b 4.40456179 _cell_length_c 3.05039027 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSiW2 _chemical_formula_sum 'Ga1 Si1 W2' _cell_volume 59.17807322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 2.20228089 2.20228089 0.00000000 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 2.20228089 1.52519513 1 W W3 1 2.20228089 0.00000000 1.52519513 1 [/CIF]
GaSiW2
P4/mmm
123
tetragonal
4/mmm
13,061.625654
false
[CIF] data_Nb2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47617434 _cell_length_b 5.47617434 _cell_length_c 8.54698405 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Al _chemical_formula_sum 'Nb8 Al4' _cell_volume 221.97192929 _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 Al Al0 1 2.73808717 1.58083536 4.82774360 1 Al Al1 1 0.00000000 3.16167073 0.55425157 1 Al Al2 1 0.00000000 3.16167073 3.71924045 1 Al Al3 1 2.73808717 1.58083536 7.99273248 1 Nb Nb4 1 0.00000000 0.00000000 4.27349203 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 Nb Nb6 1 1.33782682 3.93406540 6.41023804 1 Nb Nb7 1 1.40026035 0.80844069 2.13674601 1 Nb Nb8 1 -1.33782682 3.93406540 6.41023804 1 Nb Nb9 1 0.00000000 1.61688138 6.41023804 1 Nb Nb10 1 2.73808717 3.12562471 2.13674601 1 Nb Nb11 1 4.07591399 0.80844069 2.13674601 1 [/CIF]
Al4Nb8
P6_3/mmc
194
hexagonal
6/mmm
6,367.530294
false
[CIF] data_TaCdW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77488572 _cell_length_b 4.77488572 _cell_length_c 4.77488572 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCdW3 _chemical_formula_sum 'Ta1 Cd1 W3' _cell_volume 108.86516760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 0.00000000 2.38744286 0.00000000 1 W W2 1 0.00000000 0.00000000 2.38744286 1 W W3 1 2.38744286 0.00000000 0.00000000 1 Ta Ta4 1 2.38744286 2.38744286 2.38744286 1 [/CIF]
CdTaW3
Pm-3m
221
cubic
m-3m
12,887.082414
false
[CIF] data_MgHgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13306691 _cell_length_b 4.13306691 _cell_length_c 3.82683485 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgHgRh2 _chemical_formula_sum 'Mg1 Hg1 Rh2' _cell_volume 65.37091932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 2.06653346 2.06653346 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.00000000 2.06653346 1.91341743 1 Rh Rh3 1 2.06653346 0.00000000 1.91341743 1 [/CIF]
HgMgRh2
P4/mmm
123
tetragonal
4/mmm
10,940.707989
false
[CIF] data_Ta2AlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49752606 _cell_length_b 4.49752606 _cell_length_c 4.49752606 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2AlRu _chemical_formula_sum 'Ta2 Al1 Ru1' _cell_volume 64.32889142 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 3.18023118 3.18023117 3.18023117 1 Ru Ru1 1 1.59011559 1.59011559 1.59011559 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 4.77034676 4.77034676 4.77034676 1 [/CIF]
AlRuTa2
F-43m
216
cubic
-43m
12,647.142083
false
[CIF] data_VReSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57246893 _cell_length_b 4.57246893 _cell_length_c 4.57246893 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReSnAu _chemical_formula_sum 'V1 Re1 Sn1 Au1' _cell_volume 67.59853635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61661189 1.61661190 1.61661189 1 Re Re1 1 4.84983568 4.84983568 4.84983568 1 Sn Sn2 1 3.23322379 3.23322379 3.23322379 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuReSnV
F-43m
216
cubic
-43m
13,579.992609
false
[CIF] data_Li2VCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16346571 _cell_length_b 4.16346571 _cell_length_c 4.16346571 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VCu _chemical_formula_sum 'Li2 V1 Cu1' _cell_volume 51.03286849 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 2.94401484 2.94401484 2.94401484 1 Li Li1 1 4.41602226 4.41602226 4.41602226 1 Li Li2 1 1.47200742 1.47200742 1.47200742 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuLi2V
Fm-3m
225
cubic
m-3m
4,176.966257
false
[CIF] data_Mo4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13094622 _cell_length_b 7.13094622 _cell_length_c 7.13094622 _cell_angle_alpha 147.31154645 _cell_angle_beta 147.31154645 _cell_angle_gamma 46.90270728 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo4Br _chemical_formula_sum 'Mo4 Br1' _cell_volume 105.37333983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 2.00670176 -0.00000000 3.27095896 1 Mo Mo2 1 0.00000000 2.00670176 3.27095896 1 Mo Mo3 1 0.00000000 -0.00000000 8.24100408 1 Mo Mo4 1 0.00000000 -0.00000000 4.84283176 1 [/CIF]
BrMo4
I4/mmm
139
tetragonal
4/mmm
7,307.968317
false
[CIF] data_AlTl2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35497965 _cell_length_b 3.35497965 _cell_length_c 8.43309690 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTl2Ag _chemical_formula_sum 'Al1 Tl2 Ag1' _cell_volume 94.92199801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.21654845 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 1.67748983 1.67748983 2.14429148 1 Tl Tl3 1 1.67748983 1.67748983 6.28880542 1 [/CIF]
AgAlTl2
P4/mmm
123
tetragonal
4/mmm
9,509.873227
false
[CIF] data_YMnCdPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09326955 _cell_length_b 5.09326955 _cell_length_c 5.09326955 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMnCdPb _chemical_formula_sum 'Y1 Mn1 Cd1 Pb1' _cell_volume 93.42755548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.80074272 1.80074272 1.80074272 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 5.40222816 5.40222816 5.40222816 1 Y Y3 1 3.60148544 3.60148544 3.60148544 1 [/CIF]
CdMnPbY
F-43m
216
cubic
-43m
8,237.237449
false
[CIF] data_MgZrScMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83742974 _cell_length_b 4.83742974 _cell_length_c 4.83742974 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrScMn _chemical_formula_sum 'Mg1 Zr1 Sc1 Mn1' _cell_volume 80.04404215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 5.13086905 5.13086906 5.13086906 1 Sc Sc2 1 3.42057937 3.42057937 3.42057937 1 Zr Zr3 1 1.71028969 1.71028969 1.71028968 1 [/CIF]
MgMnScZr
F-43m
216
cubic
-43m
4,469.017635
false
[CIF] data_ZnCr2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95951323 _cell_length_b 4.95951323 _cell_length_c 4.95951323 _cell_angle_alpha 137.87783695 _cell_angle_beta 137.87783695 _cell_angle_gamma 61.09014849 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCr2Ag _chemical_formula_sum 'Zn1 Cr2 Ag1' _cell_volume 54.27037910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.27127968 1 Cr Cr1 1 0.00000000 1.78226561 2.13563984 1 Cr Cr2 1 1.78226561 -0.00000000 2.13563984 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCr2Zn
I4/mmm
139
tetragonal
4/mmm
8,482.868974
false
[CIF] data_ZnIrBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46919098 _cell_length_b 3.46919098 _cell_length_c 8.90879299 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.15779016 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIrBr2 _chemical_formula_sum 'Zn1 Ir1 Br2' _cell_volume 92.70714144 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73045684 0.00000000 0.59681839 1 Br Br1 1 0.00000000 0.00000000 6.06078105 1 Ir Ir2 1 1.73045684 0.00000000 4.32749974 1 Zn Zn3 1 0.00000000 0.00000000 2.37809031 1 [/CIF]
Br2IrZn
Cmm2
35
orthorhombic
mm2
7,476.417656
false
[CIF] data_TiP2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53795427 _cell_length_b 4.53795427 _cell_length_c 5.82350016 _cell_angle_alpha 97.96813882 _cell_angle_beta 97.96813882 _cell_angle_gamma 42.20096404 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiP2Pb _chemical_formula_sum 'Ti1 P2 Pb1' _cell_volume 79.66237732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.01027075 -0.00000000 0.77379847 1 P P1 1 1.59181821 0.00000000 4.98505878 1 Pb Pb2 1 3.80104448 -0.00000000 2.87942862 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
P2PbTi
C2/m
12
monoclinic
2/m
6,608.075474
false
[CIF] data_ZrScBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91327417 _cell_length_b 4.91327417 _cell_length_c 3.37034008 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrScBr2 _chemical_formula_sum 'Zr1 Sc1 Br2' _cell_volume 81.36089617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 2.45663709 0.00000000 1.68517004 1 Br Br1 1 0.00000000 2.45663709 1.68517004 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 2.45663709 2.45663709 0.00000000 1 [/CIF]
Br2ScZr
P4/mmm
123
tetragonal
4/mmm
6,040.979319
false
[CIF] data_ZnInSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71382060 _cell_length_b 4.71382060 _cell_length_c 4.71382060 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnInSi2 _chemical_formula_sum 'Zn1 In1 Si2' _cell_volume 74.06348636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.99976176 4.99976177 4.99976177 1 Si Si1 1 1.66658726 1.66658726 1.66658726 1 Si Si2 1 -0.00000000 -0.00000000 0.00000000 1 Zn Zn3 1 3.33317451 3.33317451 3.33317451 1 [/CIF]
InSi2Zn
F-43m
216
cubic
-43m
5,299.506922
false
[CIF] data_SrNb2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93874109 _cell_length_b 3.12763171 _cell_length_c 8.71521989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNb2Fe _chemical_formula_sum 'Sr1 Nb2 Fe1' _cell_volume 80.10419901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 1.46937055 1.56381586 1.51158883 1 Nb Nb2 1 1.46937055 1.56381586 7.20363106 1 Sr Sr3 1 0.00000000 0.00000000 4.35760995 1 [/CIF]
FeNb2Sr
Pmmm
47
orthorhombic
mmm
6,825.841729
false
[CIF] data_IN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19334634 _cell_length_b 3.19334634 _cell_length_c 3.19334634 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IN _chemical_formula_sum 'I1 N1' _cell_volume 32.56402427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.59667317 1.59667317 1.59667317 1 N N1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IN
Pm-3m
221
cubic
m-3m
7,185.49098
false
[CIF] data_LiTaCdSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84131003 _cell_length_b 4.84131003 _cell_length_c 4.84131003 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaCdSn _chemical_formula_sum 'Li1 Ta1 Cd1 Sn1' _cell_volume 80.23681603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.42332315 3.42332315 3.42332315 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.71166157 1.71166158 1.71166158 1 Ta Ta3 1 5.13498473 5.13498473 5.13498473 1 [/CIF]
CdLiSnTa
F-43m
216
cubic
-43m
8,671.608738
false
[CIF] data_Li2FeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33738056 _cell_length_b 4.33738056 _cell_length_c 4.33738056 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2FeSb _chemical_formula_sum 'Li2 Fe1 Sb1' _cell_volume 57.69890740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.06699121 3.06699121 3.06699121 1 Li Li1 1 1.53349560 1.53349560 1.53349560 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 4.60048681 4.60048681 4.60048681 1 [/CIF]
FeLi2Sb
F-43m
216
cubic
-43m
5,510.985568
false
[CIF] data_FeBi2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33698408 _cell_length_b 3.39479988 _cell_length_c 6.66424168 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.32465747 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeBi2Ru _chemical_formula_sum 'Fe1 Bi2 Ru1' _cell_volume 75.47497394 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56896258 1.69739994 5.03676378 1 Bi Bi1 1 1.61396039 1.69739994 1.62569690 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.07703055 0.00000000 3.33123034 1 [/CIF]
Bi2FeRu
P2/m
10
monoclinic
2/m
12,647.950366
false
[CIF] data_CaCo3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54809979 _cell_length_b 4.54809979 _cell_length_c 4.54809979 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCo3Os _chemical_formula_sum 'Ca1 Co3 Os1' _cell_volume 94.07840699 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.27404990 0.00000000 2.27404990 1 Co Co1 1 2.27404990 2.27404990 0.00000000 1 Co Co2 1 0.00000000 2.27404990 2.27404990 1 Ca Ca3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 2.27404990 2.27404990 2.27404990 1 [/CIF]
CaCo3Os
Pm-3m
221
cubic
m-3m
7,185.687671
false
[CIF] data_CaTiZnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19736933 _cell_length_b 5.19736933 _cell_length_c 5.19736933 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiZnBi _chemical_formula_sum 'Ca1 Ti1 Zn1 Bi1' _cell_volume 99.27405026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.67509510 3.67509510 3.67509510 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 5.51264265 5.51264265 5.51264265 1 Zn Zn3 1 1.83754755 1.83754755 1.83754755 1 [/CIF]
BiCaTiZn
F-43m
216
cubic
-43m
6,060.216836
false
[CIF] data_TcSnSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25745735 _cell_length_b 3.37894355 _cell_length_c 6.15884266 _cell_angle_alpha 90.00000000 _cell_angle_beta 114.49551307 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcSnSb2 _chemical_formula_sum 'Tc1 Sn1 Sb2' _cell_volume 99.56213714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.03293551 1.68947177 2.10048160 1 Sb Sb1 1 2.67093029 1.68947177 3.50402669 1 Sn Sn2 1 2.62872867 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Sb2SnTc
P2/m
10
monoclinic
2/m
7,691.022884
false
[CIF] data_Mn2SeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91985181 _cell_length_b 2.91985181 _cell_length_c 7.86241860 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2SeBr _chemical_formula_sum 'Mn2 Se1 Br1' _cell_volume 67.03132175 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45992591 1.45992591 6.57626781 1 Mn Mn1 1 0.00000000 0.00000000 0.21366579 1 Mn Mn2 1 1.45992591 1.45992591 1.84022415 1 Se Se3 1 0.00000000 0.00000000 3.16347015 1 [/CIF]
BrMn2Se
P4mm
99
tetragonal
4mm
6,657.386525
false
[CIF] data_Lu3Ni7B2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98282773 _cell_length_b 4.98282773 _cell_length_c 14.14137100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Ni7B2 _chemical_formula_sum 'Lu6 Ni14 B4' _cell_volume 304.07022305 _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 Lu Lu0 1 2.49141386 1.43841846 0.46345515 1 Lu Lu1 1 -0.00000000 2.87683693 7.53414065 1 Lu Lu2 1 -0.00000000 2.87683693 13.67791585 1 Lu Lu3 1 2.49141386 1.43841846 6.60723035 1 Lu Lu4 1 2.49141386 1.43841846 3.53534275 1 Lu Lu5 1 -0.00000000 2.87683693 10.60602825 1 Ni Ni6 1 0.00000000 0.00000000 7.07068550 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 Ni Ni8 1 1.23971882 0.71575199 9.16263265 1 Ni Ni9 1 1.25169504 3.59950340 2.09194715 1 Ni Ni10 1 3.74310891 0.71575199 9.16263265 1 Ni Ni11 1 2.49141386 2.88375141 9.16263265 1 Ni Ni12 1 -0.00000000 1.43150399 2.09194715 1 Ni Ni13 1 -1.25169504 3.59950340 2.09194715 1 Ni Ni14 1 1.25169504 3.59950340 4.97873835 1 Ni Ni15 1 -0.00000000 1.43150399 4.97873835 1 Ni Ni16 1 -1.25169504 3.59950340 4.97873835 1 Ni Ni17 1 3.74310891 0.71575199 12.04942385 1 Ni Ni18 1 2.49141386 2.88375141 12.04942385 1 Ni Ni19 1 1.23971882 0.71575199 12.04942385 1 B B20 1 2.49141386 1.43841846 10.60602825 1 B B21 1 -0.00000000 2.87683693 3.53534275 1 B B22 1 0.00000000 0.00000000 10.60602825 1 B B23 1 0.00000000 0.00000000 3.53534275 1 [/CIF]
B4Lu6Ni14
P6_3/mmc
194
hexagonal
6/mmm
10,456.536149
false
[CIF] data_KMn4Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65195126 _cell_length_b 5.65195126 _cell_length_c 5.65195126 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn4Bi _chemical_formula_sum 'K1 Mn4 Bi1' _cell_volume 127.66746215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.99479959 5.99479959 5.99479959 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 4.99419182 4.99419182 2.99887430 1 Mn Mn3 1 4.99419182 2.99887430 4.99419182 1 Mn Mn4 1 2.99887430 4.99419182 4.99419182 1 Mn Mn5 1 2.99887430 2.99887430 2.99887430 1 [/CIF]
BiKMn4
F-43m
216
cubic
-43m
6,084.96041
false
[CIF] data_VSiAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80815080 _cell_length_b 5.99038440 _cell_length_c 5.99038440 _cell_angle_alpha 27.92725695 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSiAu2 _chemical_formula_sum 'V1 Si1 Au2' _cell_volume 64.00209972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.78425637 1 Au Au1 1 1.90407540 -0.00000000 6.58622981 1 Si Si2 1 0.00000000 -0.00000000 8.24424447 1 V V3 1 1.90407540 -0.00000000 3.35431974 1 [/CIF]
Au2SiV
Amm2
38
orthorhombic
mm2
12,270.987934
false
[CIF] data_SrRuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01106460 _cell_length_b 5.01106460 _cell_length_c 5.01106460 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrRuSe3 _chemical_formula_sum 'Sr1 Ru1 Se3' _cell_volume 125.83168274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 2.50553230 2.50553230 2.50553230 1 Se Se1 1 2.50553230 0.00000000 2.50553230 1 Se Se2 1 2.50553230 2.50553230 0.00000000 1 Se Se3 1 0.00000000 2.50553230 2.50553230 1 Sr Sr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
RuSe3Sr
Pm-3m
221
cubic
m-3m
5,616.038785
false
[CIF] data_LiGaSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45519273 _cell_length_b 4.45519273 _cell_length_c 4.45519273 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiGaSb _chemical_formula_sum 'Li1 Ga1 Sb1' _cell_volume 62.52943297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57514850 1.57514849 1.57514850 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 4.72544548 4.72544548 4.72544548 1 [/CIF]
GaLiSb
F-43m
216
cubic
-43m
5,269.371368
false
[CIF] data_VSi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22533935 _cell_length_b 8.22533935 _cell_length_c 8.22533935 _cell_angle_alpha 19.43359492 _cell_angle_beta 19.43359492 _cell_angle_gamma 19.43359492 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSi2Ir _chemical_formula_sum 'V1 Si2 Ir1' _cell_volume 53.86135700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.00000000 0.00000000 12.10143280 1 Si Si1 1 0.00000000 0.00000000 6.03578130 1 Si Si2 1 0.00000000 -0.00000000 18.16708431 1 V V3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
IrSi2V
R-3m
166
trigonal
-3m
9,228.29197
false
[CIF] data_AgTeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52301360 _cell_length_b 4.52301360 _cell_length_c 4.52301360 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgTeRu2 _chemical_formula_sum 'Ag1 Te1 Ru2' _cell_volume 65.42875912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 4.79738038 4.79738038 4.79738038 1 Ru Ru2 1 1.59912679 1.59912679 1.59912679 1 Te Te3 1 3.19825359 3.19825359 3.19825359 1 [/CIF]
AgRu2Te
Fm-3m
225
cubic
m-3m
11,106.20959
false
[CIF] data_IrRuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42365131 _cell_length_b 4.42365131 _cell_length_c 4.42365131 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrRuPb _chemical_formula_sum 'Ir1 Ru1 Pb1' _cell_volume 61.21074467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.69199076 4.69199076 4.69199076 1 Pb Pb1 1 3.12799384 3.12799384 3.12799384 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrPbRu
F-43m
216
cubic
-43m
13,577.325684
false
[CIF] data_YbNd2Er _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78987942 _cell_length_b 5.78987942 _cell_length_c 5.78987942 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbNd2Er _chemical_formula_sum 'Yb1 Nd2 Er1' _cell_volume 137.24406086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Nd Nd1 1 6.14109450 6.14109450 6.14109450 1 Nd Nd2 1 2.04703150 2.04703150 2.04703150 1 Yb Yb3 1 4.09406300 4.09406300 4.09406300 1 [/CIF]
ErNd2Yb
Fm-3m
225
cubic
m-3m
7,607.921078
false
[CIF] data_YCd2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08418086 _cell_length_b 4.48314568 _cell_length_c 5.84075339 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCd2Os _chemical_formula_sum 'Y1 Cd2 Os1' _cell_volume 80.75911645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.54209043 2.24157284 1.57606568 1 Cd Cd1 1 1.54209043 2.24157284 4.26468771 1 Os Os2 1 0.00000000 0.00000000 2.92037669 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2OsY
Pmmm
47
orthorhombic
mmm
10,362.194816
false
[CIF] data_YMgCrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66290617 _cell_length_b 4.66290617 _cell_length_c 4.66290617 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgCrTc _chemical_formula_sum 'Y1 Mg1 Cr1 Tc1' _cell_volume 71.68941397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64858629 1.64858629 1.64858629 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 4.94575885 4.94575885 4.94575885 1 Y Y3 1 3.29717257 3.29717257 3.29717257 1 [/CIF]
CrMgTcY
F-43m
216
cubic
-43m
6,117.642471
false
[CIF] data_SrSiPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40977772 _cell_length_b 6.40977772 _cell_length_c 6.40977772 _cell_angle_alpha 141.92156810 _cell_angle_beta 132.23530439 _cell_angle_gamma 62.65520398 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSiPb2 _chemical_formula_sum 'Sr1 Si1 Pb2' _cell_volume 118.83975949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 -0.00000000 10.84000537 1 Pb Pb1 1 2.09096715 -0.00000000 3.40807883 1 Si Si2 1 0.00000000 -0.00000000 5.32969024 1 Sr Sr3 1 -0.00000000 2.59506194 2.32337084 1 [/CIF]
Pb2SiSr
Imm2
44
orthorhombic
mm2
7,407.124484
false
[CIF] data_InTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37088009 _cell_length_b 5.37088009 _cell_length_c 4.82615931 _cell_angle_alpha 108.45689946 _cell_angle_beta 108.45689946 _cell_angle_gamma 33.06905591 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTc _chemical_formula_sum 'In2 Tc2' _cell_volume 71.70173973 _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 In In0 1 4.96007675 -0.00000000 3.74911753 1 In In1 1 3.74366770 0.00000000 0.80626717 1 Tc Tc2 1 0.95894728 0.00000000 1.58838750 1 Tc Tc3 1 7.74479718 0.00000000 2.96699720 1 [/CIF]
In2Tc2
C2/m
12
monoclinic
2/m
9,899.268412
false
[CIF] data_SnBi2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54038214 _cell_length_b 5.54038214 _cell_length_c 5.54038214 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnBi2Te _chemical_formula_sum 'Sn1 Bi2 Te1' _cell_volume 120.25528266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.91764178 3.91764178 3.91764178 1 Bi Bi1 1 1.95882089 1.95882089 1.95882089 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 5.87646267 5.87646267 5.87646267 1 [/CIF]
Bi2SnTe
F-43m
216
cubic
-43m
9,172.550176
false
[CIF] data_CuAg4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80099990 _cell_length_b 4.80099990 _cell_length_c 4.80099990 _cell_angle_alpha 99.59406823 _cell_angle_beta 99.59406823 _cell_angle_gamma 131.81031490 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAg4 _chemical_formula_sum 'Cu1 Ag4' _cell_volume 75.29536000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.61980642 1.85941926 1.96000000 1 Ag Ag1 1 1.23961284 3.71883853 -0.00000000 1 Ag Ag2 1 1.85941926 -0.61980642 1.96000000 1 Ag Ag3 1 2.47922569 1.23961284 0.00000000 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag4Cu
I4/m
87
tetragonal
4/m
10,916.981552
false
[CIF] data_LuMgAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79920726 _cell_length_b 4.79920726 _cell_length_c 4.79920726 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuMgAg2 _chemical_formula_sum 'Lu1 Mg1 Ag2' _cell_volume 78.16161442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69677600 1.69677600 1.69677600 1 Ag Ag1 1 5.09032800 5.09032800 5.09032800 1 Lu Lu2 1 3.39355200 3.39355200 3.39355200 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2LuMg
Fm-3m
225
cubic
m-3m
8,816.825678
false
[CIF] data_ReTe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23650291 _cell_length_b 3.23650291 _cell_length_c 8.39498822 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTe2Pd _chemical_formula_sum 'Re1 Te2 Pd1' _cell_volume 87.93709098 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.00000000 4.39234968 1 Re Re1 1 1.61825145 1.61825145 6.18056016 1 Te Te2 1 0.00000000 0.00000000 7.68116388 1 Te Te3 1 1.61825145 1.61825145 2.73339675 1 [/CIF]
PdReTe2
P4mm
99
tetragonal
4mm
10,344.760387
false
[CIF] data_LaBiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11357559 _cell_length_b 4.35766619 _cell_length_c 6.01531623 _cell_angle_alpha 90.00000000 _cell_angle_beta 108.72678648 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBiP2 _chemical_formula_sum 'La1 Bi1 P2' _cell_volume 102.11969951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.57157707 2.17883309 2.26693900 1 La La1 1 -0.75573639 0.00000000 5.17100678 1 P P2 1 1.32980375 2.17883309 4.84970342 1 P P3 1 3.31016433 0.00000000 1.95451848 1 [/CIF]
BiLaP2
Pm
6
monoclinic
m
6,664.182962
false
[CIF] data_Fe2IrSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71415366 _cell_length_b 4.71415366 _cell_length_c 4.71415366 _cell_angle_alpha 132.06523241 _cell_angle_beta 132.06523241 _cell_angle_gamma 70.12601889 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2IrSe _chemical_formula_sum 'Fe2 Ir1 Se1' _cell_volume 56.59995533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.91496715 1.92931635 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 1.91496715 -0.00000000 1.92931635 1 Se Se3 1 -0.00000000 0.00000000 3.85863270 1 [/CIF]
Fe2IrSe
I-4m2
119
tetragonal
-42m
11,232.616831
false
[CIF] data_SeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83755984 _cell_length_b 4.83755984 _cell_length_c 4.83755984 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SeCl _chemical_formula_sum 'Se2 Cl2' _cell_volume 80.05050092 _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 Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Cl Cl1 1 1.71033568 1.71033569 1.71033568 1 Se Se2 1 3.42067137 3.42067137 3.42067137 1 Se Se3 1 5.13100706 5.13100706 5.13100706 1 [/CIF]
Cl2Se2
Fd-3m
227
cubic
m-3m
4,746.685006
false
[CIF] data_NbAgOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48028112 _cell_length_b 4.48028112 _cell_length_c 4.48028112 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAgOsRu _chemical_formula_sum 'Nb1 Ag1 Os1 Ru1' _cell_volume 63.59175297 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.16803716 3.16803716 3.16803716 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 4.75205574 4.75205574 4.75205574 1 Ru Ru3 1 1.58401858 1.58401858 1.58401858 1 [/CIF]
AgNbOsRu
F-43m
216
cubic
-43m
12,849.292961
false
[CIF] data_CaFe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47688357 _cell_length_b 4.47688357 _cell_length_c 4.47688357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFe2Rh _chemical_formula_sum 'Ca1 Fe2 Rh1' _cell_volume 63.44719130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 4.74845209 4.74845209 4.74845210 1 Fe Fe2 1 1.58281737 1.58281736 1.58281737 1 Rh Rh3 1 3.16563473 3.16563473 3.16563473 1 [/CIF]
CaFe2Rh
Fm-3m
225
cubic
m-3m
6,665.311534
false
[CIF] data_ZrRuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42080752 _cell_length_b 5.42080752 _cell_length_c 5.42080752 _cell_angle_alpha 137.81734211 _cell_angle_beta 137.81734211 _cell_angle_gamma 61.18286299 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRuSe2 _chemical_formula_sum 'Zr1 Ru1 Se2' _cell_volume 71.02642000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.95070801 2.33316474 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.95070801 0.00000000 2.33316474 1 Zr Zr3 1 -0.00000000 0.00000000 4.66632947 1 [/CIF]
RuSe2Zr
I-4m2
119
tetragonal
-42m
8,187.714215
false
[CIF] data_GaSiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68051283 _cell_length_b 6.68051283 _cell_length_c 6.68051283 _cell_angle_alpha 146.94351762 _cell_angle_beta 144.82605207 _cell_angle_gamma 49.03937896 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSiSb2 _chemical_formula_sum 'Ga1 Si1 Sb2' _cell_volume 93.26855509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.07805556 1 Sb Sb1 1 1.90052516 0.00000000 2.21965362 1 Sb Sb2 1 0.00000000 2.01853818 3.85840194 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaSb2Si
Immm
71
orthorhombic
mmm
6,076.960325
false
[CIF] data_GaMoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20337977 _cell_length_b 4.20337977 _cell_length_c 4.20337977 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoPt _chemical_formula_sum 'Ga1 Mo1 Pt1' _cell_volume 52.51470034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 1.48611917 1.48611917 1.48611917 1 Pt Pt2 1 4.45835751 4.45835751 4.45835751 1 [/CIF]
GaMoPt
F-43m
216
cubic
-43m
11,407.619077
false
[CIF] data_ScPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00967763 _cell_length_b 4.00967763 _cell_length_c 4.00967763 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPd3 _chemical_formula_sum 'Sc1 Pd3' _cell_volume 64.46565119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 2.00483882 2.00483882 1 Pd Pd1 1 2.00483882 0.00000000 2.00483882 1 Pd Pd2 1 2.00483882 2.00483882 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd3Sc
Pm-3m
221
cubic
m-3m
9,381.675566
false
[CIF] data_Fe2NiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64354767 _cell_length_b 2.64354767 _cell_length_c 6.96366920 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2NiOs _chemical_formula_sum 'Fe2 Ni1 Os1' _cell_volume 48.66451785 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.01359733 1 Fe Fe1 1 1.32177383 1.32177383 1.73508014 1 Ni Ni2 1 0.00000000 0.00000000 3.41031410 1 Os Os3 1 1.32177383 1.32177383 5.28651223 1 [/CIF]
Fe2NiOs
P4mm
99
tetragonal
4mm
12,304.912596
false
[CIF] data_MnGa2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27946903 _cell_length_b 5.27946903 _cell_length_c 5.27946903 _cell_angle_alpha 135.47446853 _cell_angle_beta 132.39475143 _cell_angle_gamma 67.22130412 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnGa2Sn _chemical_formula_sum 'Mn1 Ga2 Sn1' _cell_volume 74.95337962 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 -0.00000000 -0.00000000 0.03140961 1 Ga Ga1 1 2.00015230 -0.00000000 2.30518037 1 Mn Mn2 1 -0.00000000 -0.00000000 4.32377049 1 Sn Sn3 1 0.00000000 2.13072614 2.13331683 1 [/CIF]
Ga2MnSn
Imm2
44
orthorhombic
mm2
6,936.37693
false