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_CrRu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81678890 _cell_length_b 4.81678890 _cell_length_c 4.33779006 _cell_angle_alpha 93.09610711 _cell_angle_beta 93.09610711 _cell_angle_gamma 35.02519766 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRu2Se _chemical_formula_sum 'Cr1 Ru2 Se1' _cell_volume 57.67001307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.29389508 -0.00000000 3.31754773 1 Ru Ru1 1 8.94238240 0.00000000 4.31097857 1 Ru Ru2 1 6.63318348 -0.00000000 0.98854510 1 Se Se3 1 4.48402431 -0.00000000 2.20999721 1 [/CIF]
CrRu2Se
Cm
8
monoclinic
m
9,591.103895
false
[CIF] data_CaHfSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99304621 _cell_length_b 4.99304621 _cell_length_c 6.69013057 _cell_angle_alpha 100.06655302 _cell_angle_beta 100.06655302 _cell_angle_gamma 40.65666616 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHfSn2 _chemical_formula_sum 'Ca1 Hf1 Sn2' _cell_volume 106.76223088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 4.05854013 -0.00000000 3.28643846 1 Sn Sn2 1 1.38325269 -0.00000000 4.71007548 1 Sn Sn3 1 6.73382758 -0.00000000 1.86280143 1 [/CIF]
CaHfSn2
C2/m
12
monoclinic
2/m
7,092.263637
false
[CIF] data_Sn2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35621836 _cell_length_b 5.35621836 _cell_length_c 3.16441497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2Cl _chemical_formula_sum 'Sn2 Cl1' _cell_volume 90.78413879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.00000000 2.67810918 1.58220748 1 Sn Sn2 1 2.67810918 0.00000000 1.58220748 1 [/CIF]
ClSn2
P4/mmm
123
tetragonal
4/mmm
4,991.139232
false
[CIF] data_PtSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35463140 _cell_length_b 5.35463140 _cell_length_c 5.35463140 _cell_angle_alpha 112.82928537 _cell_angle_beta 112.82928537 _cell_angle_gamma 102.94564251 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtSe2 _chemical_formula_sum 'Pt2 Se4' _cell_volume 117.05447243 _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 Pt Pt0 1 0.00000000 -0.00000000 5.00298582 1 Pt Pt1 1 0.00000000 0.00000000 1.66766194 1 Se Se2 1 1.05353639 1.90853147 0.00000000 1 Se Se3 1 1.90853147 1.05353639 3.33532388 1 Se Se4 1 4.01560425 1.05353639 -0.00000000 1 Se Se5 1 -1.05353639 1.90853147 3.33532388 1 [/CIF]
Pt2Se4
I4/mcm
140
tetragonal
4/mmm
10,015.455548
false
[CIF] data_MgSb2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48951210 _cell_length_b 8.48951210 _cell_length_c 8.48951210 _cell_angle_alpha 26.02884172 _cell_angle_beta 26.02884172 _cell_angle_gamma 26.02884172 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb2Se _chemical_formula_sum 'Mg1 Sb2 Se1' _cell_volume 103.79065525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 -0.00000000 -0.00000000 6.07672426 1 Sb Sb2 1 -0.00000000 0.00000000 18.51567877 1 Se Se3 1 0.00000000 0.00000000 12.29620151 1 [/CIF]
MgSb2Se
R-3m
166
trigonal
-3m
5,548.187731
false
[CIF] data_Mn2GaSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92964546 _cell_length_b 2.92964546 _cell_length_c 5.96019653 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2GaSe _chemical_formula_sum 'Mn2 Ga1 Se1' _cell_volume 51.15530901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 1.46482273 1.46482273 1.55705324 1 Mn Mn2 1 1.46482273 1.46482273 4.40314329 1 Se Se3 1 0.00000000 0.00000000 2.98009827 1 [/CIF]
GaMn2Se
P4/mmm
123
tetragonal
4/mmm
8,393.018795
false
[CIF] data_LuTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50928175 _cell_length_b 5.50928175 _cell_length_c 5.50928175 _cell_angle_alpha 33.05597727 _cell_angle_beta 33.05597727 _cell_angle_gamma 33.05597727 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTa _chemical_formula_sum 'Lu1 Ta1' _cell_volume 44.27872881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 -0.00000000 0.00000000 7.80532650 1 [/CIF]
LuTa
R-3m
166
trigonal
-3m
13,347.498873
false
[CIF] data_BaFeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70376236 _cell_length_b 5.70376236 _cell_length_c 5.74184302 _cell_angle_alpha 119.25967304 _cell_angle_beta 119.25967304 _cell_angle_gamma 48.75798895 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeBr2 _chemical_formula_sum 'Ba1 Fe1 Br2' _cell_volume 118.52386730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.65460466 0.00000000 2.42256009 1 Br Br1 1 6.85545030 -0.00000000 1.09217284 1 Br Br2 1 0.45375901 -0.00000000 3.75294733 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaBr2Fe
C2/m
12
monoclinic
2/m
4,945.308427
false
[CIF] data_HPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66526139 _cell_length_b 2.66526139 _cell_length_c 2.66526139 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPd _chemical_formula_sum 'H1 Pd1' _cell_volume 18.93299952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 1.33263069 1.33263069 1.33263069 1 [/CIF]
HPd
Pm-3m
221
cubic
m-3m
9,422.082909
false
[CIF] data_ZrReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34897969 _cell_length_b 4.34897969 _cell_length_c 4.34897969 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrReNi2 _chemical_formula_sum 'Zr1 Re1 Ni2' _cell_volume 58.16304575 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.61278955 4.61278955 4.61278955 1 Ni Ni1 1 1.53759652 1.53759652 1.53759651 1 Re Re2 1 3.07519303 3.07519303 3.07519303 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ni2ReZr
Fm-3m
225
cubic
m-3m
11,271.940329
false
[CIF] data_YBe4Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03706980 _cell_length_b 5.03706980 _cell_length_c 5.03706980 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBe4Sb _chemical_formula_sum 'Y1 Be4 Sb1' _cell_volume 90.36888174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.51216561 4.51216561 2.61132681 1 Be Be1 1 4.51216561 2.61132681 4.51216561 1 Be Be2 1 2.61132681 4.51216561 4.51216561 1 Be Be3 1 2.61132681 2.61132681 2.61132681 1 Sb Sb4 1 5.34261932 5.34261932 5.34261932 1 Y Y5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be4SbY
F-43m
216
cubic
-43m
4,533.410032
false
[CIF] data_ZrAsP4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14217222 _cell_length_b 5.14217222 _cell_length_c 5.14217222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAsP4 _chemical_formula_sum 'Zr1 As1 P4' _cell_volume 96.14459110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 4.54494968 4.54494968 2.72718002 1 P P2 1 4.54494968 2.72718002 4.54494968 1 P P3 1 2.72718002 4.54494968 4.54494968 1 P P4 1 2.72718002 2.72718002 2.72718002 1 Zr Zr5 1 5.45409727 5.45409727 5.45409727 1 [/CIF]
AsP4Zr
F-43m
216
cubic
-43m
5,009.369965
false
[CIF] data_TiTlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20402474 _cell_length_b 3.20402474 _cell_length_c 6.06590311 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTlNi2 _chemical_formula_sum 'Ti1 Tl1 Ni2' _cell_volume 62.27119368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.24351701 1 Ni Ni1 1 1.60201237 1.60201237 1.52249522 1 Ti Ti2 1 0.00000000 0.00000000 2.61410167 1 Tl Tl3 1 1.60201237 1.60201237 4.71874070 1 [/CIF]
Ni2TiTl
P4mm
99
tetragonal
4mm
9,856.834417
false
[CIF] data_CdReW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95020969 _cell_length_b 3.96872932 _cell_length_c 5.87802141 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdReW2 _chemical_formula_sum 'Cd1 Re1 W2' _cell_volume 68.82330565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.94301005 1 Re Re1 1 1.47510485 1.98436466 4.65625562 1 W W2 1 0.00000000 0.00000000 5.83443670 1 W W3 1 1.47510485 1.98436466 1.26135115 1 [/CIF]
CdReW2
Pmm2
25
orthorhombic
mm2
16,076.151073
false
[CIF] data_CoTcIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57404141 _cell_length_b 4.57404141 _cell_length_c 2.70140032 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTcIr2 _chemical_formula_sum 'Co1 Tc1 Ir2' _cell_volume 56.51830531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 0.00000000 2.28702071 1.35070016 1 Ir Ir2 1 2.28702071 0.00000000 1.35070016 1 Tc Tc3 1 2.28702071 2.28702071 0.00000000 1 [/CIF]
CoIr2Tc
P4/mmm
123
tetragonal
4/mmm
15,932.292242
false
[CIF] data_Pm3Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14345053 _cell_length_b 6.14345053 _cell_length_c 6.14345053 _cell_angle_alpha 132.29318578 _cell_angle_beta 132.29318578 _cell_angle_gamma 69.76636414 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pm3Mg _chemical_formula_sum 'Pm3 Mg1' _cell_volume 124.42230225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pm Pm1 1 0.00000000 -0.00000000 5.03959400 1 Pm Pm2 1 -0.00000000 2.48439900 2.51979700 1 Pm Pm3 1 2.48439900 -0.00000000 2.51979700 1 [/CIF]
MgPm3
I4/mmm
139
tetragonal
4/mmm
6,129.880915
false
[CIF] data_Mn3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41425428 _cell_length_b 5.41425428 _cell_length_c 4.61479200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3O _chemical_formula_sum 'Mn6 O2' _cell_volume 117.15479271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 4.03809544 0.79452567 1.15369800 1 Mn Mn1 1 1.37615884 0.79452567 1.15369800 1 Mn Mn2 1 2.70712714 3.09983040 1.15369800 1 Mn Mn3 1 -1.33096830 3.89435608 3.46109400 1 Mn Mn4 1 1.33096830 3.89435608 3.46109400 1 Mn Mn5 1 0.00000000 1.58905135 3.46109400 1 O O6 1 2.70712714 1.56296058 3.46109400 1 O O7 1 0.00000000 3.12592117 1.15369800 1 [/CIF]
Mn6O2
P6_3/mmc
194
hexagonal
6/mmm
5,125.662208
false
[CIF] data_KNa2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28051209 _cell_length_b 5.78378359 _cell_length_c 7.10513334 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.23911756 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa2V _chemical_formula_sum 'K1 Na2 V1' _cell_volume 133.06225821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.05385133 0.00000000 5.16455523 1 Na Na1 1 3.21804377 2.89189180 0.17459277 1 Na Na2 1 2.19817423 0.00000000 1.89446283 1 V V3 1 1.12776547 2.89189180 3.28582555 1 [/CIF]
KNa2V
Pm
6
monoclinic
m
1,697.441698
false
[CIF] data_KSrLaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27139809 _cell_length_b 6.27139809 _cell_length_c 6.27139809 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrLaY _chemical_formula_sum 'K1 Sr1 La1 Y1' _cell_volume 174.41270241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.65182218 6.65182218 6.65182218 1 Sr Sr2 1 4.43454812 4.43454812 4.43454812 1 Y Y3 1 2.21727406 2.21727406 2.21727406 1 [/CIF]
KLaSrY
F-43m
216
cubic
-43m
3,375.386518
false
[CIF] data_O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22464205 _cell_length_b 3.22464205 _cell_length_c 4.60866332 _cell_angle_alpha 107.23034276 _cell_angle_beta 107.23034276 _cell_angle_gamma 90.06764313 _symmetry_Int_Tables_number 1 _chemical_formula_structural O2 _chemical_formula_sum O2 _cell_volume 43.50931626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 0.00008347 -0.00000000 0.61718587 1 O O1 1 2.62580178 0.00000000 3.56708254 1 [/CIF]
O2
C2/m
12
monoclinic
2/m
1,221.238623
false
[CIF] data_LaTa2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93083343 _cell_length_b 2.93083343 _cell_length_c 9.46574146 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTa2Pd _chemical_formula_sum 'La1 Ta2 Pd1' _cell_volume 81.30868017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 4.73287073 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.46541672 1.46541672 1.96991621 1 Ta Ta3 1 1.46541672 1.46541672 7.49582525 1 [/CIF]
LaPdTa2
P4/mmm
123
tetragonal
4/mmm
12,401.069264
false
[CIF] data_Mn(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.38986864 _cell_length_b 10.38986864 _cell_length_c 5.14682979 _cell_angle_alpha 96.95161290 _cell_angle_beta 96.95161290 _cell_angle_gamma 72.38807821 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(PO3)4 _chemical_formula_sum 'Mn2 P8 O24' _cell_volume 523.56576329 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 4.19242500 -3.06772150 0.00000000 1 Mn Mn1 1 4.19242500 3.06772150 0.00000000 1 P P2 1 6.49123276 2.58969686 4.16356486 1 P P3 1 2.66818172 1.50622058 2.40147244 1 P P4 1 9.50658424 -2.58969686 0.92505514 1 P P5 1 6.49123276 -2.58969686 4.16356486 1 P P6 1 13.32963528 -1.50622058 2.68714756 1 P P7 1 2.66818172 -1.50622058 2.40147244 1 P P8 1 9.50658424 2.58969686 0.92505514 1 P P9 1 13.32963528 1.50622058 2.68714756 1 O O10 1 9.74517505 -3.86072137 1.94480441 1 O O11 1 5.23217018 2.44064855 5.02667114 1 O O12 1 2.84277136 -1.57246496 3.90063586 1 O O13 1 10.76564682 2.44064855 0.06194886 1 O O14 1 13.15504564 -1.57246496 1.18798414 1 O O15 1 6.96844930 -1.39377018 3.45076115 1 O O16 1 9.02936770 1.39377018 1.63785885 1 O O17 1 3.87670149 -1.90941122 1.58213846 1 O O18 1 13.74681174 0.00000000 3.02949974 1 O O19 1 8.38485000 3.30371518 0.00000000 1 O O20 1 6.25264195 -3.86072137 3.14381559 1 O O21 1 5.23217018 -2.44064855 5.02667114 1 O O22 1 12.12111551 -1.90941122 3.50648154 1 O O23 1 9.74517505 3.86072137 1.94480441 1 O O24 1 10.76564682 -2.44064855 0.06194886 1 O O25 1 3.87670149 1.90941122 1.58213846 1 O O26 1 13.15504564 1.57246496 1.18798414 1 O O27 1 2.84277136 1.57246496 3.90063586 1 O O28 1 9.02936770 -1.39377018 1.63785885 1 O O29 1 8.38485000 -3.30371518 0.00000000 1 O O30 1 2.25100526 -0.00000000 2.05912026 1 O O31 1 6.96844930 1.39377018 3.45076115 1 O O32 1 6.25264195 3.86072137 3.14381559 1 O O33 1 12.12111551 1.90941122 3.50648154 1 [/CIF]
Mn2O24P8
C2/m
12
monoclinic
2/m
2,352.219818
false
[CIF] data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76543200 _cell_length_b 3.06760000 _cell_length_c 14.17528934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.56505325 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe6 O6 F6' _cell_volume 207.21052833 _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 Fe Fe0 1 4.69400293 0.00000000 0.05411862 1 Fe Fe1 1 4.65513281 0.00000000 9.44822138 1 Fe Fe2 1 4.67548099 0.00000000 4.70666176 1 Fe Fe3 1 2.25906060 1.53380000 11.50263120 1 Fe Fe4 1 2.30108367 1.53380000 7.38856695 1 Fe Fe5 1 2.60636288 1.53380000 2.36809372 1 O O6 1 3.75300996 1.53380000 10.35448860 1 O O7 1 3.83356127 1.53380000 0.84849156 1 O O8 1 3.30281279 0.00000000 3.28701887 1 O O9 1 3.23709671 0.00000000 7.99002358 1 O O10 1 1.29650691 0.00000000 10.93954522 1 O O11 1 0.79094509 1.53380000 8.52908361 1 F F12 1 3.73687176 1.53380000 5.67886922 1 F F13 1 3.20508857 0.00000000 12.77786327 1 F F14 1 1.37845009 0.00000000 6.08811827 1 F F15 1 1.41794941 0.00000000 1.42253451 1 F F16 1 0.76545027 1.53380000 13.35858245 1 F F17 1 0.93990212 1.53380000 3.74120140 1 [/CIF]
F6Fe6O6
Pm
6
monoclinic
m
4,367.964066
false
[CIF] data_LaV2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15329164 _cell_length_b 4.55026909 _cell_length_c 5.25023173 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.30914028 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaV2Ni _chemical_formula_sum 'La1 V2 Ni1' _cell_volume 73.30877809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.97233107 0.00000000 2.55461093 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 2.37115492 2.27513454 0.86575320 1 V V3 1 -0.42649279 2.27513454 4.24346865 1 [/CIF]
LaNiV2
P2/m
10
monoclinic
2/m
6,783.653442
false
[CIF] data_CuGeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94786641 _cell_length_b 3.94786641 _cell_length_c 7.27035695 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuGeP _chemical_formula_sum 'Cu2 Ge2 P2' _cell_volume 98.13213807 _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 Cu Cu0 1 -0.00000000 2.27930173 4.06024971 1 Cu Cu1 1 1.97393320 1.13965087 0.42507123 1 Ge Ge2 1 0.00000000 0.00000000 5.45633411 1 Ge Ge3 1 0.00000000 0.00000000 1.82115564 1 P P4 1 -0.00000000 2.27930173 7.14998245 1 P P5 1 1.97393320 1.13965087 3.51480397 1 [/CIF]
Cu2Ge2P2
P6_3mc
186
hexagonal
6mm
5,657.270294
false
[CIF] data_Ni2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65765111 _cell_length_b 4.65765111 _cell_length_c 7.51635342 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Os _chemical_formula_sum 'Ni8 Os4' _cell_volume 141.21204158 _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 Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 3.75817671 1 Ni Ni2 1 0.00000000 1.37456348 5.63726506 1 Ni Ni3 1 -1.13841866 3.34636244 5.63726506 1 Ni Ni4 1 1.19040690 0.68728174 1.87908835 1 Ni Ni5 1 1.13841866 3.34636244 5.63726506 1 Ni Ni6 1 3.46724422 0.68728174 1.87908835 1 Ni Ni7 1 2.32882556 2.65908070 1.87908835 1 Os Os8 1 -0.00000000 2.68909612 0.46572280 1 Os Os9 1 -0.00000000 2.68909612 3.29245391 1 Os Os10 1 2.32882556 1.34454806 4.22389951 1 Os Os11 1 2.32882556 1.34454806 7.05063062 1 [/CIF]
Ni8Os4
P6_3/mmc
194
hexagonal
6/mmm
14,469.295892
false
[CIF] data_Sc3GeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12187524 _cell_length_b 5.12187524 _cell_length_c 5.12187524 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3GeAu _chemical_formula_sum 'Sc3 Ge1 Au1' _cell_volume 134.36525689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.56093762 0.00000000 2.56093762 1 Sc Sc1 1 2.56093762 2.56093762 0.00000000 1 Sc Sc2 1 0.00000000 2.56093762 2.56093762 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 2.56093762 2.56093762 2.56093762 1 [/CIF]
AuGeSc3
Pm-3m
221
cubic
m-3m
4,998.653673
false
[CIF] data_ScBeNbIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67859636 _cell_length_b 4.67859636 _cell_length_c 4.67859636 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBeNbIn _chemical_formula_sum 'Sc1 Be1 Nb1 In1' _cell_volume 72.41553390 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.30826721 3.30826721 3.30826721 1 Nb Nb2 1 1.65413360 1.65413360 1.65413360 1 Sc Sc3 1 4.96240081 4.96240081 4.96240081 1 [/CIF]
BeInNbSc
F-43m
216
cubic
-43m
6,000.792277
false
[CIF] data_FeSbPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48505362 _cell_length_b 4.48505362 _cell_length_c 4.48505362 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSbPt2 _chemical_formula_sum 'Fe1 Sb1 Pt2' _cell_volume 63.79518795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 3.17141183 3.17141183 3.17141183 1 Pt Pt2 1 4.75711774 4.75711774 4.75711775 1 Sb Sb3 1 1.58570591 1.58570591 1.58570591 1 [/CIF]
FePt2Sb
F-43m
216
cubic
-43m
14,778.68908
false
[CIF] data_Nb2VPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19985383 _cell_length_b 5.19985383 _cell_length_c 5.19985383 _cell_angle_alpha 142.14016293 _cell_angle_beta 129.80288016 _cell_angle_gamma 64.55383696 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2VPt _chemical_formula_sum 'Nb2 V1 Pt1' _cell_volume 65.43017540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68689185 -0.00000000 0.04206830 1 Nb Nb1 1 0.00000000 0.00000000 6.63820832 1 Pt Pt2 1 1.68689185 -0.00000000 4.37015863 1 V V3 1 0.00000000 -0.00000000 2.13863554 1 [/CIF]
Nb2PtV
Imm2
44
orthorhombic
mm2
10,959.535059
false
[CIF] data_NbSbBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.60292760 _cell_length_b 11.60292760 _cell_length_c 11.60292760 _cell_angle_alpha 16.37809457 _cell_angle_beta 16.37809457 _cell_angle_gamma 16.37809457 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbBr2 _chemical_formula_sum 'Nb1 Sb1 Br2' _cell_volume 108.29300685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.54983418 1 Br Br1 1 -0.00000000 -0.00000000 24.78489526 1 Nb Nb2 1 -0.00000000 -0.00000000 -0.00000000 1 Sb Sb3 1 0.00000000 -0.00000000 17.16736472 1 [/CIF]
Br2NbSb
R-3m
166
trigonal
-3m
5,742.100578
false
[CIF] data_KSrV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95197645 _cell_length_b 4.95197645 _cell_length_c 5.20686882 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrV2 _chemical_formula_sum 'K1 Sr1 V2' _cell_volume 127.68320565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 2.47598823 2.47598823 0.00000000 1 V V2 1 2.47598823 0.00000000 2.60343441 1 V V3 1 0.00000000 2.47598823 2.60343441 1 [/CIF]
KSrV2
P4/mmm
123
tetragonal
4/mmm
2,972.993883
false
[CIF] data_Ga2SiBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12995785 _cell_length_b 5.12995785 _cell_length_c 3.20949167 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2SiBr _chemical_formula_sum 'Ga2 Si1 Br1' _cell_volume 84.46248336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.56497893 2.56497893 0.00000000 1 Ga Ga1 1 2.56497893 0.00000000 1.60474584 1 Ga Ga2 1 0.00000000 2.56497893 1.60474584 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrGa2Si
P4/mmm
123
tetragonal
4/mmm
4,864.601393
false
[CIF] data_MgTiInAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75575600 _cell_length_b 4.75575600 _cell_length_c 4.75575600 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTiInAu _chemical_formula_sum 'Mg1 Ti1 In1 Au1' _cell_volume 76.05778907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68141366 1.68141366 1.68141366 1 In In1 1 3.36282732 3.36282732 3.36282732 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 5.04424098 5.04424098 5.04424098 1 [/CIF]
AuInMgTi
F-43m
216
cubic
-43m
8,382.769083
false
[CIF] data_ReRhPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77589343 _cell_length_b 4.77589343 _cell_length_c 4.77589343 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReRhPb2 _chemical_formula_sum 'Re1 Rh1 Pb2' _cell_volume 77.02804660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68853332 1.68853332 1.68853332 1 Pb Pb1 1 5.06559995 5.06559995 5.06559995 1 Re Re2 1 3.37706663 3.37706663 3.37706663 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pb2ReRh
Fm-3m
225
cubic
m-3m
15,166.121547
false
[CIF] data_VFeOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24963860 _cell_length_b 4.24963860 _cell_length_c 4.24963860 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeOsRu _chemical_formula_sum 'V1 Fe1 Os1 Ru1' _cell_volume 54.26764756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50247413 1.50247413 1.50247413 1 Os Os1 1 4.50742240 4.50742240 4.50742240 1 Ru Ru2 1 3.00494827 3.00494827 3.00494827 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeOsRuV
F-43m
216
cubic
-43m
12,181.07316
false
[CIF] data_NaVSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80938561 _cell_length_b 4.80938561 _cell_length_c 3.68150041 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVSb2 _chemical_formula_sum 'Na1 V1 Sb2' _cell_volume 85.15380377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.00000000 2.40469280 1.84075021 1 Sb Sb2 1 2.40469280 0.00000000 1.84075021 1 V V3 1 2.40469280 2.40469280 0.00000000 1 [/CIF]
NaSb2V
P4/mmm
123
tetragonal
4/mmm
6,191.000787
false
[CIF] data_BeSnBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28858338 _cell_length_b 5.28858338 _cell_length_c 5.28858338 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSnBi2 _chemical_formula_sum 'Be1 Sn1 Bi2' _cell_volume 104.59310826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 5.60938976 5.60938976 5.60938976 1 Bi Bi2 1 1.86979659 1.86979659 1.86979659 1 Sn Sn3 1 3.73959317 3.73959317 3.73959317 1 [/CIF]
BeBi2Sn
Fm-3m
225
cubic
m-3m
8,663.361522
false
[CIF] data_K2FeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25141755 _cell_length_b 6.25141755 _cell_length_c 6.25141755 _cell_angle_alpha 140.93118848 _cell_angle_beta 140.93118848 _cell_angle_gamma 56.44211325 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2FeGe _chemical_formula_sum 'K2 Fe1 Ge1' _cell_volume 96.27142060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.00000000 0.00000000 5.50830984 1 K K2 1 -0.00000000 2.09030430 2.75415492 1 K K3 1 2.09030430 -0.00000000 2.75415492 1 [/CIF]
FeGeK2
I4/mmm
139
tetragonal
4/mmm
3,564.95073
false
[CIF] data_Ca2LaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70000231 _cell_length_b 5.40949856 _cell_length_c 7.58654140 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2LaY _chemical_formula_sum 'Ca2 La1 Y1' _cell_volume 151.84581848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.85000115 2.70474928 7.52319029 1 Ca Ca1 1 0.00000000 0.00000000 1.92391837 1 La La2 1 1.85000115 2.70474928 3.90852544 1 Y Y3 1 0.00000000 0.00000000 5.61071940 1 [/CIF]
Ca2LaY
Pmm2
25
orthorhombic
mm2
3,367.835685
false
[CIF] data_MgFeIrRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31624311 _cell_length_b 4.31624311 _cell_length_c 4.31624311 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFeIrRh _chemical_formula_sum 'Mg1 Fe1 Ir1 Rh1' _cell_volume 56.85945537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.05204477 3.05204477 3.05204477 1 Ir Ir1 1 1.52602239 1.52602239 1.52602239 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 4.57806716 4.57806716 4.57806716 1 [/CIF]
FeIrMgRh
F-43m
216
cubic
-43m
10,959.560601
false
[CIF] data_MgVPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83154155 _cell_length_b 8.83154155 _cell_length_c 8.83154155 _cell_angle_alpha 18.67322104 _cell_angle_beta 18.67322104 _cell_angle_gamma 18.67322104 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVPd2 _chemical_formula_sum 'Mg1 V1 Pd2' _cell_volume 61.69195422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 -0.00000000 0.00000000 19.57640328 1 Pd Pd2 1 -0.00000000 0.00000000 6.44917741 1 V V3 1 -0.00000000 -0.00000000 13.01279034 1 [/CIF]
MgPd2V
R-3m
166
trigonal
-3m
7,754.315673
false
[CIF] data_MnPt2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17671626 _cell_length_b 3.17671626 _cell_length_c 6.98656261 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPt2Br _chemical_formula_sum 'Mn1 Pt2 Br1' _cell_volume 70.50507960 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 3.49328131 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 1.58835813 1.58835813 1.40374777 1 Pt Pt3 1 1.58835813 1.58835813 5.58281484 1 [/CIF]
BrMnPt2
P4/mmm
123
tetragonal
4/mmm
12,365.062134
false
[CIF] data_KZn2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74363454 _cell_length_b 6.74363454 _cell_length_c 6.74363454 _cell_angle_alpha 38.52503830 _cell_angle_beta 38.52503830 _cell_angle_gamma 38.52503830 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZn2As _chemical_formula_sum 'K1 Zn2 As1' _cell_volume 106.90167778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.35277702 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 -0.00000000 14.84420224 1 Zn Zn3 1 0.00000000 0.00000000 3.86135179 1 [/CIF]
AsKZn2
R-3m
166
trigonal
-3m
3,802.247028
false
[CIF] data_Ca2ScCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50424586 _cell_length_b 3.50424586 _cell_length_c 9.38913067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ScCl _chemical_formula_sum 'Ca2 Sc1 Cl1' _cell_volume 115.29607451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.75212293 1.75212293 7.24637153 1 Ca Ca1 1 1.75212293 1.75212293 2.14275914 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 4.69456534 1 [/CIF]
Ca2ClSc
P4/mmm
123
tetragonal
4/mmm
2,312.518533
false
[CIF] data_Hf2ScPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31535895 _cell_length_b 3.31535895 _cell_length_c 7.39766587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2ScPt _chemical_formula_sum 'Hf2 Sc1 Pt1' _cell_volume 81.31222092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65767948 1.65767948 0.06672857 1 Hf Hf1 1 0.00000000 0.00000000 2.05307628 1 Pt Pt2 1 1.65767948 1.65767948 3.66205758 1 Sc Sc3 1 0.00000000 0.00000000 5.31463629 1 [/CIF]
Hf2PtSc
P4mm
99
tetragonal
4mm
12,192.200973
false
[CIF] data_LaAlFeTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72308554 _cell_length_b 4.72308554 _cell_length_c 4.72308554 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlFeTc _chemical_formula_sum 'La1 Al1 Fe1 Tc1' _cell_volume 74.50105698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.33972581 3.33972581 3.33972581 1 La La2 1 5.00958871 5.00958871 5.00958871 1 Tc Tc3 1 1.66986291 1.66986290 1.66986291 1 [/CIF]
AlFeLaTc
F-43m
216
cubic
-43m
7,146.640507
false
[CIF] data_CaIn2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47088710 _cell_length_b 3.47088710 _cell_length_c 7.52968288 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Fe _chemical_formula_sum 'Ca1 In2 Fe1' _cell_volume 90.71052055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.03108199 1 Fe Fe1 1 1.73544355 1.73544355 6.09761709 1 In In2 1 0.00000000 0.00000000 7.08952081 1 In In3 1 1.73544355 1.73544355 1.60598724 1 [/CIF]
CaFeIn2
P4mm
99
tetragonal
4mm
5,959.743875
false
[CIF] data_Y4HfHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25442124 _cell_length_b 6.25442124 _cell_length_c 6.25442124 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4HfHg _chemical_formula_sum 'Y4 Hf1 Hg1' _cell_volume 173.00011255 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 2.21127183 2.21127183 2.21127183 1 Y Y2 1 3.31063098 3.31063098 5.53445636 1 Y Y3 1 3.31063098 5.53445636 3.31063098 1 Y Y4 1 5.53445636 3.31063098 3.31063098 1 Y Y5 1 5.53445636 5.53445636 5.53445636 1 [/CIF]
HfHgY4
F-43m
216
cubic
-43m
7,052.03991
false
[CIF] data_PH8NO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39063897 _cell_length_b 7.39063897 _cell_length_c 7.39063897 _cell_angle_alpha 106.04952875 _cell_angle_beta 106.04952875 _cell_angle_gamma 116.55544236 _symmetry_Int_Tables_number 1 _chemical_formula_structural PH8NO4 _chemical_formula_sum 'P2 H16 N2 O8' _cell_volume 307.15399999 _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 0.00000000 0.00000000 3.88601600 1 P P1 1 4.44524600 0.00000000 1.94300800 1 H H2 1 -0.11159346 8.04859797 0.59986875 1 H H3 1 -0.11159346 5.28714003 1.34313925 1 H H4 1 0.11159346 0.84189403 0.59986875 1 H H5 1 0.11159346 3.60335197 1.34313925 1 H H6 1 3.60335197 4.55683946 3.28614725 1 H H7 1 -0.84189403 4.33365254 2.54287675 1 H H8 1 -3.60335197 4.33365254 3.28614725 1 H H9 1 0.84189403 4.55683946 2.54287675 1 H H10 1 2.68694673 3.13072452 0.69679376 1 H H11 1 2.68694673 1.31452148 1.24621424 1 H H12 1 1.75829927 1.31452148 4.58280976 1 H H13 1 6.20354527 -1.31452148 1.24621424 1 H H14 1 -1.31452148 1.75829927 3.18922224 1 H H15 1 3.13072452 -1.75829927 2.63980176 1 H H16 1 5.75976748 2.68694673 -0.69679376 1 H H17 1 5.75976748 1.75829927 2.63980176 1 N N18 1 0.00000000 0.00000000 0.00000000 1 N N19 1 0.00000000 4.44524600 1.94300800 1 O O20 1 3.34946619 3.89888081 0.98628640 1 O O21 1 3.34946619 0.54636519 0.95672160 1 O O22 1 1.09577981 0.54636519 4.87230240 1 O O23 1 5.54102581 -0.54636519 0.95672160 1 O O24 1 -0.54636519 1.09577981 2.89972960 1 O O25 1 3.89888081 -1.09577981 2.92929440 1 O O26 1 4.99161119 3.34946619 -0.98628640 1 O O27 1 4.99161119 1.09577981 2.92929440 1 [/CIF]
H16N2O8P2
I-42d
122
tetragonal
-42m
1,265.502773
false
[CIF] data_YbCdSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26290243 _cell_length_b 5.26290243 _cell_length_c 5.26290243 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCdSn2 _chemical_formula_sum 'Yb1 Cd1 Sn2' _cell_volume 103.07680750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 5.58215100 5.58215100 5.58215100 1 Sn Sn2 1 1.86071700 1.86071700 1.86071700 1 Yb Yb3 1 3.72143400 3.72143400 3.72143400 1 [/CIF]
CdSn2Yb
Fm-3m
225
cubic
m-3m
8,423.53378
false
[CIF] data_Co2MoSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03967223 _cell_length_b 3.03967223 _cell_length_c 5.82972465 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2MoSe _chemical_formula_sum 'Co2 Mo1 Se1' _cell_volume 53.86436623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.51983611 1.51983611 1.41014889 1 Co Co1 1 1.51983611 1.51983611 4.41957576 1 Mo Mo2 1 0.00000000 0.00000000 2.91486233 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2MoSe
P4/mmm
123
tetragonal
4/mmm
9,026.064405
false
[CIF] data_BeNi2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93577555 _cell_length_b 3.93577555 _cell_length_c 3.93577555 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2Ge _chemical_formula_sum 'Be1 Ni2 Ge1' _cell_volume 43.10979645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 2.78301358 2.78301358 2.78301358 1 Ni Ni2 1 4.17452037 4.17452037 4.17452037 1 Ni Ni3 1 1.39150679 1.39150679 1.39150679 1 [/CIF]
BeGeNi2
Fm-3m
225
cubic
m-3m
7,666.749385
false
[CIF] data_ZrCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.81800221 _cell_length_b 12.81800221 _cell_length_c 12.81800221 _cell_angle_alpha 162.10358889 _cell_angle_beta 162.10358889 _cell_angle_gamma 25.41442039 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCr2 _chemical_formula_sum 'Zr4 Cr8' _cell_volume 198.81272552 _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 Cr Cr0 1 0.00000000 -0.00000000 6.24321263 1 Cr Cr1 1 0.00000000 0.00000000 18.76488581 1 Cr Cr2 1 0.00000000 1.99373189 12.49523724 1 Cr Cr3 1 -0.00000000 1.99373190 0.00881198 1 Cr Cr4 1 0.00000000 -0.00000000 10.51250229 1 Cr Cr5 1 0.00000000 0.00000000 14.49559615 1 Cr Cr6 1 1.99373189 0.00000000 4.26047768 1 Cr Cr7 1 1.99373190 0.00000000 8.24357154 1 Zr Zr8 1 -0.00000000 0.00000000 1.90690677 1 Zr Zr9 1 0.00000000 0.00000000 23.10119167 1 Zr Zr10 1 0.00000000 1.99373189 8.15893138 1 Zr Zr11 1 0.00000000 1.99373189 4.34511784 1 [/CIF]
Cr8Zr4
I4_1/amd
141
tetragonal
4/mmm
6,521.999549
false
[CIF] data_Zn3CrGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60872938 _cell_length_b 4.60872938 _cell_length_c 4.60872938 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3CrGa _chemical_formula_sum 'Zn3 Cr1 Ga1' _cell_volume 97.89119330 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 2.30436469 0.00000000 2.30436469 1 Zn Zn2 1 2.30436469 2.30436469 0.00000000 1 Zn Zn3 1 0.00000000 2.30436469 2.30436469 1 Ga Ga4 1 2.30436469 2.30436469 2.30436469 1 [/CIF]
CrGaZn3
Pm-3m
221
cubic
m-3m
5,391.878835
false
[CIF] data_LiMnNiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18494652 _cell_length_b 4.18494652 _cell_length_c 4.18494652 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnNiPt _chemical_formula_sum 'Li1 Mn1 Ni1 Pt1' _cell_volume 51.82684100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 2.95920406 2.95920406 2.95920406 1 Ni Ni2 1 4.43880609 4.43880609 4.43880609 1 Pt Pt3 1 1.47960203 1.47960203 1.47960203 1 [/CIF]
LiMnNiPt
F-43m
216
cubic
-43m
10,113.675625
false
[CIF] data_CuOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72740705 _cell_length_b 5.72740705 _cell_length_c 5.72740705 _cell_angle_alpha 152.25787564 _cell_angle_beta 152.25787564 _cell_angle_gamma 39.63683749 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuOsRu _chemical_formula_sum 'Cu1 Os1 Ru1' _cell_volume 40.63415775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.76761403 1 Os Os1 1 0.00000000 -0.00000000 3.56670517 1 Ru Ru2 1 0.00000000 0.00000000 7.21841367 1 [/CIF]
CuOsRu
I4mm
107
tetragonal
4mm
14,500.99321
false
[CIF] data_ScCuNiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31472694 _cell_length_b 4.31472694 _cell_length_c 4.31472694 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCuNiIr _chemical_formula_sum 'Sc1 Cu1 Ni1 Ir1' _cell_volume 56.79955745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.57645902 4.57645902 4.57645902 1 Ir Ir1 1 3.05097268 3.05097268 3.05097268 1 Ni Ni2 1 1.52548634 1.52548634 1.52548634 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuIrNiSc
F-43m
216
cubic
-43m
10,507.444281
false
[CIF] data_CaTcSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24515356 _cell_length_b 5.24515356 _cell_length_c 5.24515356 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTcSb3 _chemical_formula_sum 'Ca1 Tc1 Sb3' _cell_volume 144.30275481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.62257678 0.00000000 2.62257678 1 Sb Sb1 1 2.62257678 2.62257678 0.00000000 1 Sb Sb2 1 0.00000000 2.62257678 2.62257678 1 Ca Ca3 1 0.00000000 0.00000000 0.00000000 1 Tc Tc4 1 2.62257678 2.62257678 2.62257678 1 [/CIF]
CaSb3Tc
Pm-3m
221
cubic
m-3m
5,802.733323
false
[CIF] data_YGa2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58781667 _cell_length_b 3.80959044 _cell_length_c 6.58566675 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGa2Sn _chemical_formula_sum 'Y1 Ga2 Sn1' _cell_volume 90.01363130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79390834 1.90479522 0.21870308 1 Ga Ga1 1 0.00000000 0.00000000 1.53598849 1 Sn Sn2 1 1.79390834 1.90479522 3.08417041 1 Y Y3 1 0.00000000 0.00000000 5.03963815 1 [/CIF]
Ga2SnY
Pmm2
25
orthorhombic
mm2
6,402.472071
false
[CIF] data_AlFe2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17454793 _cell_length_b 3.17454793 _cell_length_c 5.79891130 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlFe2Sb _chemical_formula_sum 'Al1 Fe2 Sb1' _cell_volume 58.44000461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58727396 1.58727396 1.24046657 1 Fe Fe2 1 1.58727396 1.58727396 4.55844473 1 Sb Sb3 1 0.00000000 0.00000000 2.89945565 1 [/CIF]
AlFe2Sb
P4/mmm
123
tetragonal
4/mmm
7,400.613183
false
[CIF] data_Ca2ZnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50709905 _cell_length_b 5.97526011 _cell_length_c 5.97526011 _cell_angle_alpha 40.61035503 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ZnAu _chemical_formula_sum 'Ca2 Zn1 Au1' _cell_volume 104.74483814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.25354952 -0.00000000 3.61367372 1 Ca Ca1 1 0.00000000 -0.00000000 10.04431480 1 Ca Ca2 1 2.25354952 0.00000000 6.82730828 1 Zn Zn3 1 0.00000000 0.00000000 2.06012527 1 [/CIF]
AuCa2Zn
Amm2
38
orthorhombic
mm2
5,429.823024
false
[CIF] data_Nb5Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86526584 _cell_length_b 6.86526584 _cell_length_c 6.86526584 _cell_angle_alpha 37.86364636 _cell_angle_beta 37.86364636 _cell_angle_gamma 37.86364636 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5Ni2 _chemical_formula_sum 'Nb5 Ni2' _cell_volume 109.39556250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.91192009 1 Nb Nb1 1 0.00000000 -0.00000000 5.45596004 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 -0.00000000 0.00000000 13.63990011 1 Nb Nb4 1 0.00000000 0.00000000 8.18394007 1 Ni Ni5 1 -0.00000000 0.00000000 2.72798002 1 Ni Ni6 1 -0.00000000 -0.00000000 16.36788013 1 [/CIF]
Nb5Ni2
R-3m
166
trigonal
-3m
8,833.070674
false
[CIF] data_NaInHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45520622 _cell_length_b 3.45520622 _cell_length_c 8.72811089 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInHg2 _chemical_formula_sum 'Na1 In1 Hg2' _cell_volume 104.20011565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72760311 1.72760311 2.14718798 1 Hg Hg1 1 1.72760311 1.72760311 6.58092291 1 In In2 1 0.00000000 0.00000000 4.36405544 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2InNa
P4/mmm
123
tetragonal
4/mmm
8,589.340249
false
[CIF] data_RbBaPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07609079 _cell_length_b 6.07609079 _cell_length_c 6.07609079 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBaPb2 _chemical_formula_sum 'Rb1 Ba1 Pb2' _cell_volume 158.61993427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 4.29644500 4.29644500 4.29644500 1 Pb Pb1 1 6.44466750 6.44466750 6.44466750 1 Pb Pb2 1 2.14822250 2.14822250 2.14822250 1 Rb Rb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaPb2Rb
Fm-3m
225
cubic
m-3m
6,670.579352
false
[CIF] data_Sc2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50769621 _cell_length_b 6.50769621 _cell_length_c 6.50769621 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Mo _chemical_formula_sum 'Sc8 Mo4' _cell_volume 275.60165009 _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 Mo Mo0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.00000000 3.25384811 3.25384811 1 Mo Mo2 1 3.25384811 0.00000000 3.25384811 1 Mo Mo3 1 3.25384811 3.25384811 0.00000000 1 Sc Sc4 1 1.05312356 4.30697166 5.45457265 1 Sc Sc5 1 1.05312356 5.45457265 2.20072455 1 Sc Sc6 1 2.20072455 1.05312356 5.45457265 1 Sc Sc7 1 2.20072455 2.20072455 2.20072455 1 Sc Sc8 1 4.30697166 4.30697166 4.30697166 1 Sc Sc9 1 4.30697166 5.45457265 1.05312356 1 Sc Sc10 1 5.45457265 1.05312356 4.30697166 1 Sc Sc11 1 5.45457265 2.20072455 1.05312356 1 [/CIF]
Mo4Sc8
Pa-3
205
cubic
m-3
4,479.616505
false
[CIF] data_Mg4TeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54483947 _cell_length_b 5.54483947 _cell_length_c 5.54483947 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4TeIr _chemical_formula_sum 'Mg4 Te1 Ir1' _cell_volume 120.54575854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96039680 1.96039680 1.96039680 1 Mg Mg1 1 2.94842572 2.94842572 4.89316146 1 Mg Mg2 1 2.94842572 4.89316146 2.94842572 1 Mg Mg3 1 4.89316146 2.94842572 2.94842572 1 Mg Mg4 1 4.89316146 4.89316146 4.89316146 1 Te Te5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrMg4Te
F-43m
216
cubic
-43m
5,744.758166
false
[CIF] data_Mn2AgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85821791 _cell_length_b 2.85821791 _cell_length_c 7.72218450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2AgSn _chemical_formula_sum 'Mn2 Ag1 Sn1' _cell_volume 63.08568835 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.10055664 1 Mn Mn1 1 1.42910896 1.42910896 0.38821298 1 Mn Mn2 1 0.00000000 0.00000000 1.54587570 1 Sn Sn3 1 1.42910896 1.42910896 3.54863143 1 [/CIF]
AgMn2Sn
P4mm
99
tetragonal
4mm
8,856.136903
false
[CIF] data_TaCrGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59512341 _cell_length_b 4.59512341 _cell_length_c 4.64684261 _cell_angle_alpha 99.39408601 _cell_angle_beta 99.39408601 _cell_angle_gamma 39.82279401 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCrGe2 _chemical_formula_sum 'Ta1 Cr1 Ge2' _cell_volume 61.88267356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 1.60924985 -0.00000000 3.55320775 1 Ge Ge2 1 6.22490661 -0.00000000 1.02307672 1 Ta Ta3 1 3.91707823 -0.00000000 2.28814224 1 [/CIF]
CrGe2Ta
C2/m
12
monoclinic
2/m
10,149.136399
false
[CIF] data_Ba2MnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61714653 _cell_length_b 6.58448162 _cell_length_c 6.58448162 _cell_angle_alpha 45.95886869 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MnGa _chemical_formula_sum 'Ba2 Mn1 Ga1' _cell_volume 143.89630361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.30857326 -0.00000000 1.21681725 1 Ba Ba1 1 0.00000000 -0.00000000 4.77716175 1 Ga Ga2 1 2.30857326 -0.00000000 9.67566463 1 Mn Mn3 1 0.00000000 -0.00000000 8.59180597 1 [/CIF]
Ba2GaMn
Amm2
38
orthorhombic
mm2
4,608.041077
false
[CIF] data_Zr3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64735248 _cell_length_b 7.64735248 _cell_length_c 7.64735248 _cell_angle_alpha 143.13010235 _cell_angle_beta 143.13010235 _cell_angle_gamma 53.13010235 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Cu _chemical_formula_sum 'Zr6 Cu2' _cell_volume 160.00675200 _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 Cu Cu0 1 2.41830519 1.20915260 5.98500000 1 Cu Cu1 1 0.00000000 1.20915260 0.85500000 1 Zr Zr2 1 0.00000000 3.62745779 2.56500000 1 Zr Zr3 1 0.00000000 1.20915260 4.27500000 1 Zr Zr4 1 2.41830519 1.20915260 -0.85500000 1 Zr Zr5 1 0.00000000 1.20915260 7.69500000 1 Zr Zr6 1 2.41830519 1.20915260 2.56500000 1 Zr Zr7 1 2.41830519 -1.20915260 4.27500000 1 [/CIF]
Cu2Zr6
Imma
74
orthorhombic
mmm
6,999.250419
false
[CIF] data_In3AgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27950452 _cell_length_b 5.27950452 _cell_length_c 5.27950452 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In3AgAu _chemical_formula_sum 'In3 Ag1 Au1' _cell_volume 147.15651632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.63975226 2.63975226 2.63975226 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 0.00000000 2.63975226 0.00000000 1 In In3 1 0.00000000 0.00000000 2.63975226 1 In In4 1 2.63975226 0.00000000 0.00000000 1 [/CIF]
AgAuIn3
Pm-3m
221
cubic
m-3m
7,326.684495
false
[CIF] data_Mo2PtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89148534 _cell_length_b 3.89148534 _cell_length_c 4.23248298 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2PtAu _chemical_formula_sum 'Mo2 Pt1 Au1' _cell_volume 64.09527538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94574267 1.94574267 0.00000000 1 Mo Mo1 1 1.94574267 0.00000000 2.11624149 1 Mo Mo2 1 0.00000000 1.94574267 2.11624149 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuMo2Pt
P4/mmm
123
tetragonal
4/mmm
15,129.544396
false
[CIF] data_NaTaCrIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41698450 _cell_length_b 4.41698450 _cell_length_c 4.41698450 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaCrIr _chemical_formula_sum 'Na1 Ta1 Cr1 Ir1' _cell_volume 60.93441232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12327969 3.12327969 3.12327969 1 Ir Ir1 1 1.56163985 1.56163985 1.56163984 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 4.68491953 4.68491953 4.68491953 1 [/CIF]
CrIrNaTa
F-43m
216
cubic
-43m
12,212.669305
false
[CIF] data_NiOs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71986852 _cell_length_b 4.71986852 _cell_length_c 4.71986852 _cell_angle_alpha 131.81116472 _cell_angle_beta 131.81116472 _cell_angle_gamma 70.52743567 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiOs2Au _chemical_formula_sum 'Ni1 Os2 Au1' _cell_volume 57.23240684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92684630 1.92689423 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 1.92684630 -0.00000000 1.92689423 1 Os Os3 1 0.00000000 -0.00000000 3.85378846 1 [/CIF]
AuNiOs2
I-4m2
119
tetragonal
-42m
18,456.362713
false
[CIF] data_NiH20C16(NO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52642006 _cell_length_b 7.78030449 _cell_length_c 8.93442804 _cell_angle_alpha 111.94387517 _cell_angle_beta 97.83143185 _cell_angle_gamma 105.20296309 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH20C16(NO2)4 _chemical_formula_sum 'Ni1 H20 C16 N4 O8' _cell_volume 451.97113940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 H H1 1 6.09054024 -2.33104468 5.57436798 1 H H2 1 -1.82181692 6.04836974 2.42391975 1 H H3 1 3.84375786 4.62365314 3.14838780 1 H H4 1 0.42496545 -0.90632808 4.84989993 1 H H5 1 3.73748929 2.22559226 2.45273892 1 H H6 1 0.53123402 1.49173280 5.54554881 1 H H7 1 4.37743418 1.17810007 6.60453099 1 H H8 1 -0.10871087 2.53922499 1.39375674 1 H H9 1 2.28168375 4.26619887 1.37237038 1 H H10 1 1.98703957 -0.54887381 6.62591735 1 H H11 1 3.93990473 3.73769188 0.95917211 1 H H12 1 0.32881858 -0.02036682 7.03911562 1 H H13 1 3.22435473 -1.33651377 2.88015976 1 H H14 1 1.04436859 5.05383883 5.11812797 1 H H15 1 3.35923105 0.27150658 2.19886217 1 H H16 1 0.90949226 3.44581848 5.79942556 1 H H17 1 4.26083359 -1.26756238 7.05387680 1 H H18 1 0.00788973 4.98488743 0.94441093 1 H H19 1 4.66655887 1.69824665 0.11328048 1 H H20 1 -0.39783556 2.01907841 7.88500725 1 C C21 1 4.07870224 4.14903437 5.22265207 1 C C22 1 0.19002108 -0.43170931 2.77563566 1 C C23 1 3.94936522 3.82407808 3.87903506 1 C C24 1 0.31935809 -0.10675302 4.11925267 1 C C25 1 3.89892500 2.48677124 3.49866065 1 C C26 1 0.36979831 1.23055382 4.49962707 1 C C27 1 4.01924941 1.50127388 4.48695664 1 C C28 1 0.24947390 2.21605117 3.51133109 1 C C29 1 4.21864234 1.90226660 5.81026726 1 C C30 1 0.05008097 1.81505846 2.18802047 1 C C31 1 3.83899537 0.03737205 4.22579720 1 C C32 1 0.42972795 3.67995301 3.77249053 1 C C33 1 3.35906303 5.59595915 0.08846540 1 C C34 1 0.90966029 -1.87863409 7.90982233 1 C C35 1 3.02460031 4.18821830 0.56250961 1 C C36 1 1.24412301 -0.47089324 7.43577812 1 N N37 1 4.21670105 3.20057198 6.17369430 1 N N38 1 0.05202227 0.51675308 1.82459342 1 N N39 1 3.54841607 -0.36262020 2.98208289 1 N N40 1 0.72030725 4.07994526 5.01620484 1 O O41 1 3.91339766 -0.78337987 5.18169158 1 O O42 1 0.35532566 4.50070493 2.81659615 1 O O43 1 4.52145959 5.99122681 0.49597996 1 O O44 1 -0.25273627 -2.27390175 7.50230777 1 O O45 1 1.34412584 2.45896924 7.36943894 1 O O46 1 2.92459748 1.25835582 0.62884879 1 O O47 1 4.32842247 -1.68224595 7.93725228 1 O O48 1 -0.05969916 5.39957101 0.06103545 1 [/CIF]
C16H20N4NiO8
P-1
2
triclinic
-1
1,671.83388
true
[CIF] data_Zn4Ir5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56251976 _cell_length_b 7.56251976 _cell_length_c 5.21954016 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn4Ir5 _chemical_formula_sum 'Zn8 Ir10' _cell_volume 258.52105530 _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 Ir Ir0 1 2.37413480 0.00000000 3.91465512 1 Ir Ir1 1 -1.18706740 2.05606105 3.91465512 1 Ir Ir2 1 2.59419248 4.49327318 3.91465512 1 Ir Ir3 1 5.18838496 0.00000000 1.30488504 1 Ir Ir4 1 -2.59419248 4.49327318 1.30488504 1 Ir Ir5 1 1.18706740 2.05606105 1.30488504 1 Ir Ir6 1 0.00000000 4.36622282 2.60977008 1 Ir Ir7 1 3.78125988 2.18311141 0.00000000 1 Ir Ir8 1 3.78125988 2.18311141 2.60977008 1 Ir Ir9 1 -0.00000000 4.36622282 0.00000000 1 Zn Zn10 1 0.00000000 0.00000000 2.60977008 1 Zn Zn11 1 0.00000000 0.00000000 0.00000000 1 Zn Zn12 1 4.88766204 0.00000000 3.91465512 1 Zn Zn13 1 -2.44383102 4.23283949 3.91465512 1 Zn Zn14 1 1.33742886 2.31649474 3.91465512 1 Zn Zn15 1 2.67485772 0.00000000 1.30488504 1 Zn Zn16 1 -1.33742886 2.31649474 1.30488504 1 Zn Zn17 1 2.44383102 4.23283949 1.30488504 1 [/CIF]
Ir10Zn8
P6_3/mcm
193
hexagonal
6/mmm
15,706.135526
false
[CIF] data_NbCo6Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25180582 _cell_length_b 6.25180582 _cell_length_c 10.21796482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.46810820 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCo6Mo _chemical_formula_sum 'Nb4 Co24 Mo4' _cell_volume 376.53681395 _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 Co Co0 1 3.60962042 -2.53081672 7.62569065 1 Co Co1 1 1.83010856 -1.26688422 8.91702090 1 Co Co2 1 5.38913228 1.26688422 8.91702090 1 Co Co3 1 3.60962042 2.53081672 7.62569065 1 Co Co4 1 5.38913228 -1.26688422 8.91702090 1 Co Co5 1 1.83010856 1.26688422 8.91702090 1 Co Co6 1 0.00000000 0.00000000 5.10898241 1 Co Co7 1 5.39107140 1.28660849 6.36308391 1 Co Co8 1 5.39107140 -1.28660849 6.36308391 1 Co Co9 1 3.60962042 -2.53081672 2.59227417 1 Co Co10 1 1.82816944 -1.28660849 3.85488091 1 Co Co11 1 5.39107140 1.28660849 3.85488091 1 Co Co12 1 3.60962042 2.53081672 2.59227417 1 Co Co13 1 5.39107140 -1.28660849 3.85488091 1 Co Co14 1 1.82816944 1.28660849 3.85488091 1 Co Co15 1 0.00000000 0.00000000 0.00000000 1 Co Co16 1 5.38913228 1.26688422 1.30094392 1 Co Co17 1 5.38913228 -1.26688422 1.30094392 1 Co Co18 1 3.60962042 0.00000000 5.10898241 1 Co Co19 1 1.82816944 1.28660849 6.36308391 1 Co Co20 1 1.82816944 -1.28660849 6.36308391 1 Co Co21 1 3.60962042 0.00000000 0.00000000 1 Co Co22 1 1.83010856 1.26688422 1.30094392 1 Co Co23 1 1.83010856 -1.26688422 1.30094392 1 Mo Mo24 1 3.60962042 -2.57087004 5.10898241 1 Mo Mo25 1 3.60962042 2.57087004 5.10898241 1 Mo Mo26 1 3.60962042 0.00000000 7.67400640 1 Mo Mo27 1 3.60962042 0.00000000 2.54395842 1 Nb Nb28 1 3.60962042 -2.56790087 0.00000000 1 Nb Nb29 1 3.60962042 2.56790087 0.00000000 1 Nb Nb30 1 0.00000000 0.00000000 7.66987374 1 Nb Nb31 1 0.00000000 0.00000000 2.54809108 1 [/CIF]
Co24Mo4Nb4
Cmmm
65
orthorhombic
mmm
9,569.159824
false
[CIF] data_Hf2MgRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72885401 _cell_length_b 4.72885401 _cell_length_c 4.72885401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MgRe _chemical_formula_sum 'Hf2 Mg1 Re1' _cell_volume 74.77436316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 3.34380474 3.34380474 3.34380474 1 Hf Hf1 1 1.67190237 1.67190237 1.67190237 1 Mg Mg2 1 0.00000000 -0.00000000 0.00000000 1 Re Re3 1 5.01570711 5.01570711 5.01570711 1 [/CIF]
Hf2MgRe
F-43m
216
cubic
-43m
12,602.48294
false
[CIF] data_MgTi(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32218652 _cell_length_b 7.32218652 _cell_length_c 10.23365695 _cell_angle_alpha 112.99502973 _cell_angle_beta 112.99502973 _cell_angle_gamma 70.34790839 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi(PO3)4 _chemical_formula_sum 'Mg2 Ti2 P8 O24' _cell_volume 453.88336198 _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 2.31708918 -3.84821350 6.74197848 1 Mg Mg1 1 4.76250002 3.84821350 2.24732616 1 Ti Ti2 1 2.99260272 2.10901229 0.00000000 1 Ti Ti3 1 0.54719188 -2.10901229 4.49465232 1 P P4 1 4.93433959 -0.06875380 6.23347150 1 P P5 1 -0.30016123 -0.06875380 7.25048547 1 P P6 1 2.14524961 0.06875380 2.75583315 1 P P7 1 7.37975042 0.06875380 1.73881918 1 P P8 1 3.74986730 -1.99897247 4.30206546 1 P P9 1 5.77513273 -1.99897247 0.19258686 1 P P10 1 3.32972190 1.99897247 4.68723919 1 P P11 1 1.30445646 1.99897247 8.79671778 1 O O12 1 3.76100453 0.94527618 5.80540081 1 O O13 1 0.87317383 0.94527618 7.67855616 1 O O14 1 3.31858467 -0.94527618 3.18390383 1 O O15 1 6.20641536 -0.94527618 1.31074849 1 O O16 1 4.91280567 -1.20578982 5.08582495 1 O O17 1 -0.27862731 -1.20578982 8.39813202 1 O O18 1 2.16678353 1.20578982 3.90347969 1 O O19 1 7.35821650 1.20578982 0.59117263 1 O O20 1 4.56669486 -0.62608983 7.55818038 1 O O21 1 0.06748350 -0.62608983 5.92577659 1 O O22 1 2.51289433 0.62608983 1.43112427 1 O O23 1 7.01210570 0.62608983 3.06352806 1 O O24 1 6.27789097 0.62545712 6.10981462 1 O O25 1 -1.64371260 0.62545712 7.37414234 1 O O26 1 0.80169823 -0.62545712 2.87949002 1 O O27 1 8.72330180 -0.62545712 1.61516230 1 O O28 1 2.58751003 -2.25897994 5.25670265 1 O O29 1 2.04666833 -2.25897994 8.22725432 1 O O30 1 4.49207917 2.25897994 3.73260200 1 O O31 1 5.03292086 2.25897994 0.76205032 1 O O32 1 4.37757688 -3.14648184 3.61933676 1 O O33 1 5.14742315 -3.14648184 0.87531556 1 O O34 1 2.70201232 3.14648184 5.36996788 1 O O35 1 1.93216605 3.14648184 8.11398908 1 [/CIF]
Mg2O24P8Ti2
C2/c
15
monoclinic
2/m
2,839.446342
false
[CIF] data_MnCr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83413465 _cell_length_b 4.83413465 _cell_length_c 4.83413465 _cell_angle_alpha 144.57539614 _cell_angle_beta 128.72560223 _cell_angle_gamma 63.86610863 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr2W _chemical_formula_sum 'Mn1 Cr2 W1' _cell_volume 50.48056594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.15811788 1 Cr Cr1 1 -0.00000000 2.09159068 2.08864579 1 Mn Mn2 1 0.00000000 0.00000000 4.13066926 1 W W3 1 1.47072552 -0.00000000 2.03284323 1 [/CIF]
Cr2MnW
Imm2
44
orthorhombic
mm2
11,275.297448
false
[CIF] data_SiBiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97760502 _cell_length_b 6.97760502 _cell_length_c 6.97760502 _cell_angle_alpha 30.52692413 _cell_angle_beta 30.52692413 _cell_angle_gamma 30.52692413 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiBiP2 _chemical_formula_sum 'Si1 Bi1 P2' _cell_volume 77.69951395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.97110706 1 P P1 1 0.00000000 0.00000000 14.54022329 1 P P2 1 -0.00000000 0.00000000 5.40199083 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiP2Si
R-3m
166
trigonal
-3m
6,390.303446
false
[CIF] data_BeNi2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02476625 _cell_length_b 4.02476625 _cell_length_c 4.02476625 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2Ir _chemical_formula_sum 'Be1 Ni2 Ir1' _cell_volume 46.10064382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 2.84593951 2.84593951 2.84593951 1 Ni Ni2 1 1.42296975 1.42296975 1.42296976 1 Ni Ni3 1 4.26890926 4.26890926 4.26890926 1 [/CIF]
BeIrNi2
Fm-3m
225
cubic
m-3m
11,476.505347
false
[CIF] data_BaIr2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99099306 _cell_length_b 3.97936013 _cell_length_c 7.49126622 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.95531174 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaIr2Au _chemical_formula_sum 'Ba1 Ir2 Au1' _cell_volume 88.30476251 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.16908358 1.98968007 3.39527189 1 Ba Ba1 1 0.68371829 0.00000000 5.63593295 1 Ir Ir2 1 0.06063342 1.98968007 0.65539732 1 Ir Ir3 1 1.51335619 0.00000000 1.44215681 1 [/CIF]
AuBaIr2
Pm
6
monoclinic
m
13,515.411543
false
[CIF] data_ZrRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21805041 _cell_length_b 5.21805041 _cell_length_c 4.51162716 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.80212278 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRu _chemical_formula_sum 'Zr2 Ru2' _cell_volume 72.54798714 _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 Ru Ru0 1 1.62103339 -0.90561009 3.38372037 1 Ru Ru1 1 1.62103339 0.90561009 1.12790679 1 Zr Zr2 1 1.62103339 -3.53195835 3.38372037 1 Zr Zr3 1 1.62103339 3.53195835 1.12790679 1 [/CIF]
Ru2Zr2
Cmcm
63
orthorhombic
mmm
8,802.77212
false
[CIF] data_BaNbTlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48056638 _cell_length_b 5.48056638 _cell_length_c 5.48056638 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNbTlGa _chemical_formula_sum 'Ba1 Nb1 Tl1 Ga1' _cell_volume 116.40223743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.87534565 3.87534565 3.87534565 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 5.81301848 5.81301848 5.81301848 1 Tl Tl3 1 1.93767283 1.93767283 1.93767283 1 [/CIF]
BaGaNbTl
F-43m
216
cubic
-43m
7,194.67048
false
[CIF] data_NiTe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00839950 _cell_length_b 5.00839950 _cell_length_c 5.00839950 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiTe2Br _chemical_formula_sum 'Ni1 Te2 Br1' _cell_volume 88.83454719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 3.54147325 3.54147325 3.54147325 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 5.31220988 5.31220988 5.31220988 1 Te Te3 1 1.77073663 1.77073663 1.77073662 1 [/CIF]
BrNiTe2
Fm-3m
225
cubic
m-3m
7,361.054767
false
[CIF] data_Nb2PBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21664026 _cell_length_b 3.21664026 _cell_length_c 6.81059018 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2PBr _chemical_formula_sum 'Nb2 P1 Br1' _cell_volume 70.46764123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 3.40529509 1 Nb Nb1 1 1.60832013 1.60832013 5.49712366 1 Nb Nb2 1 1.60832013 1.60832013 1.31346652 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrNb2P
P4/mmm
123
tetragonal
4/mmm
6,991.382057
false
[CIF] data_Na2Si(H5O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67577800 _cell_length_b 7.96112903 _cell_length_c 8.58709015 _cell_angle_alpha 108.88079945 _cell_angle_beta 98.58251938 _cell_angle_gamma 104.30565942 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si(H5O4)2 _chemical_formula_sum 'Na4 Si2 H20 O16' _cell_volume 405.14522413 _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 Na Na0 1 -0.74202643 0.82078365 6.68268641 1 Na Na1 1 4.16916843 3.69899135 1.18440659 1 Na Na2 1 2.74443145 0.32684140 5.21005314 1 Na Na3 1 0.68271055 4.19293360 2.65703986 1 Si Si4 1 5.42697705 -2.18794385 6.02956035 1 Si Si5 1 -1.99983505 6.70771885 1.83753265 1 H H6 1 2.20715453 4.11512405 7.37029394 1 H H7 1 1.21998747 0.40465095 0.49679906 1 H H8 1 5.21098904 -0.67560885 4.27682710 1 H H9 1 -1.78384704 5.19538385 3.59026590 1 H H10 1 0.11398461 0.78552696 4.02533187 1 H H11 1 3.31315739 3.73424804 3.84176113 1 H H12 1 0.47342915 2.15740970 4.78253171 1 H H13 1 2.95371285 2.36236530 3.08456129 1 H H14 1 -0.76275961 4.12676972 5.13349846 1 H H15 1 4.18990161 0.39300528 2.73359454 1 H H16 1 0.80120389 4.21834129 5.59842792 1 H H17 1 2.62593811 0.30143371 2.26866508 1 H H18 1 1.21212508 -1.18061423 7.23809531 1 H H19 1 2.21501692 5.70038923 0.62899769 1 H H20 1 2.75649507 -1.62023458 7.16098207 1 H H21 1 0.67064693 6.14000958 0.70611093 1 H H22 1 3.41691369 2.36974916 7.13849792 1 H H23 1 0.01022831 2.15002584 0.72859508 1 H H24 1 4.10784175 2.88635463 5.82314357 1 H H25 1 -0.68069975 1.63342037 2.04394943 1 O O26 1 -0.38319030 -1.58727578 7.27967290 1 O O27 1 3.81033230 6.10705078 0.58742010 1 O O28 1 -2.41588795 4.49789443 5.05724273 1 O O29 1 5.84302995 0.02188057 2.80985027 1 O O30 1 2.05083368 4.82809591 6.65880979 1 O O31 1 1.37630832 -0.30832091 1.20828321 1 O O32 1 4.79235883 -0.90639468 5.15960148 1 O O33 1 -1.36521683 5.42616968 2.70749152 1 O O34 1 0.59401508 1.16598907 4.81959358 1 O O35 1 2.83312692 3.35378593 3.04749942 1 O O36 1 0.17628901 3.83566389 4.92710528 1 O O37 1 3.25085299 0.68411111 2.93998772 1 O O38 1 2.16319885 -0.83210302 7.23937765 1 O O39 1 1.26394315 5.35187802 0.62771535 1 O O40 1 3.93699693 2.04653963 6.33728956 1 O O41 1 -0.50985493 2.47323537 1.52980344 1 [/CIF]
H20Na4O16Si2
P-1
2
triclinic
-1
1,738.962409
false
[CIF] data_GaCuBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48717423 _cell_length_b 6.48717423 _cell_length_c 6.48717423 _cell_angle_alpha 151.28060403 _cell_angle_beta 151.28060403 _cell_angle_gamma 41.06480169 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCuBi _chemical_formula_sum 'Ga1 Cu1 Bi1' _cell_volume 62.90071869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.94589890 1 Cu Cu1 1 0.00000000 0.00000000 3.82825298 1 Ga Ga2 1 0.00000000 -0.00000000 8.52612804 1 [/CIF]
BiCuGa
I4mm
107
tetragonal
4mm
9,035.167022
false
[CIF] data_FeRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36651356 _cell_length_b 5.36651356 _cell_length_c 4.22524689 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeRu3 _chemical_formula_sum 'Fe2 Ru6' _cell_volume 105.38218147 _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 Fe Fe0 1 0.00000000 3.09835805 1.05631172 1 Fe Fe1 1 2.68325678 1.54917902 3.16893517 1 Ru Ru2 1 -1.32103524 3.86105810 3.16893517 1 Ru Ru3 1 -0.00000000 1.57295795 3.16893517 1 Ru Ru4 1 1.36222154 0.78647897 1.05631172 1 Ru Ru5 1 1.32103524 3.86105810 3.16893517 1 Ru Ru6 1 2.68325678 3.07457913 1.05631172 1 Ru Ru7 1 4.00429202 0.78647897 1.05631172 1 [/CIF]
Fe2Ru6
P6_3/mmc
194
hexagonal
6/mmm
11,319.787812
false
[CIF] data_HfCdFeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67762785 _cell_length_b 4.67762785 _cell_length_c 4.67762785 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCdFeAg _chemical_formula_sum 'Hf1 Cd1 Fe1 Ag1' _cell_volume 72.37057128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 4.96137355 4.96137355 4.96137355 1 Cd Cd1 1 1.65379118 1.65379118 1.65379118 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 3.30758237 3.30758237 3.30758237 1 [/CIF]
AgCdFeHf
F-43m
216
cubic
-43m
10,431.099631
false
[CIF] data_LiTiPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61823981 _cell_length_b 4.61823981 _cell_length_c 4.61823981 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiPtPb _chemical_formula_sum 'Li1 Ti1 Pt1 Pb1' _cell_volume 69.64892945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 4.89838304 4.89838304 4.89838304 1 Pt Pt2 1 1.63279435 1.63279435 1.63279435 1 Ti Ti3 1 3.26558869 3.26558869 3.26558869 1 [/CIF]
LiPbPtTi
F-43m
216
cubic
-43m
10,897.785925
false
[CIF] data_LiBe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68898220 _cell_length_b 4.68898220 _cell_length_c 4.68898220 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBe2Cl _chemical_formula_sum 'Li1 Be2 Cl1' _cell_volume 72.89886293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65780556 1.65780556 1.65780555 1 Be Be1 1 4.97341667 4.97341667 4.97341667 1 Cl Cl2 1 3.31561111 3.31561111 3.31561111 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2ClLi
Fm-3m
225
cubic
m-3m
1,376.249913
false
[CIF] data_Fe2AgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95746746 _cell_length_b 4.95746746 _cell_length_c 2.93775398 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.90878341 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2AgPb _chemical_formula_sum 'Fe2 Ag1 Pb1' _cell_volume 67.88471729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 1.42335909 2.02932743 1.46887699 1 Fe Fe2 1 1.42335908 -2.02932743 1.46887699 1 Pb Pb3 1 2.84671817 0.00000000 0.00000000 1 [/CIF]
AgFe2Pb
Cmmm
65
orthorhombic
mmm
10,439.001463
false
[CIF] data_Cr2AsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15004068 _cell_length_b 3.15004068 _cell_length_c 5.80258729 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2AsPt _chemical_formula_sum 'Cr2 As1 Pt1' _cell_volume 57.57765950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 4.52327985 1 Cr Cr1 1 1.57502034 1.57502034 0.02250858 1 Cr Cr2 1 0.00000000 0.00000000 1.35861367 1 Pt Pt3 1 1.57502034 1.57502034 2.79947884 1 [/CIF]
AsCr2Pt
P4mm
99
tetragonal
4mm
10,786.092437
false
[CIF] data_Ba2ZrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86945242 _cell_length_b 5.86945242 _cell_length_c 5.86945242 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ZrAu _chemical_formula_sum 'Ba2 Zr1 Au1' _cell_volume 142.98081295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.15032961 4.15032961 4.15032961 1 Ba Ba1 1 6.22549442 6.22549442 6.22549442 1 Ba Ba2 1 2.07516481 2.07516481 2.07516481 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBa2Zr
Fm-3m
225
cubic
m-3m
6,536.71899
false
[CIF] data_PPb2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65394785 _cell_length_b 3.65394785 _cell_length_c 7.49584696 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PPb2Au _chemical_formula_sum 'P1 Pb2 Au1' _cell_volume 100.07956305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82697393 1.82697393 4.00804893 1 P P1 1 0.00000000 0.00000000 5.36807112 1 Pb Pb2 1 1.82697393 1.82697393 6.95591923 1 Pb Pb3 1 0.00000000 0.00000000 2.40757812 1 [/CIF]
AuPPb2
P4mm
99
tetragonal
4mm
10,657.83244
false
[CIF] data_VReRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80884826 _cell_length_b 3.80884826 _cell_length_c 3.87744167 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReRh2 _chemical_formula_sum 'V1 Re1 Rh2' _cell_volume 56.25130674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 1.90442413 1.90442413 0.00000000 1 Rh Rh1 1 1.90442413 0.00000000 1.93872084 1 Rh Rh2 1 0.00000000 1.90442413 1.93872084 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ReRh2V
P4/mmm
123
tetragonal
4/mmm
13,077.966113
false
[CIF] data_SrCd2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32184799 _cell_length_b 3.32184799 _cell_length_c 8.43430760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 94.59434773 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCd2Si _chemical_formula_sum 'Sr1 Cd2 Si1' _cell_volume 92.77078197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.25286375 0.00000000 6.50123101 1 Cd Cd1 1 2.25286375 0.00000000 1.93307659 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 0.00000000 0.00000000 4.21715380 1 [/CIF]
Cd2SiSr
Cmmm
65
orthorhombic
mmm
6,095.229608
false