Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files
xet
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_ZnGaBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.18559192 _cell_length_b 10.18559192 _cell_length_c 10.18559192 _cell_angle_alpha 19.75186100 _cell_angle_beta 19.75186100 _cell_angle_gamma 19.75186100 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaBi2 _chemical_formula_sum 'Zn1 Ga1 Bi2' _cell_volume 105.55192159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.67759457 1 Bi Bi1 1 0.00000000 0.00000000 22.27391782 1 Ga Ga2 1 -0.00000000 -0.00000000 14.97575620 1 Zn Zn3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Bi2GaZn
R-3m
166
trigonal
-3m
8,700.77998
false
[CIF] data_TePdSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88275583 _cell_length_b 4.88275583 _cell_length_c 4.88275583 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePdSe2 _chemical_formula_sum 'Te1 Pd1 Se2' _cell_volume 82.31519744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 1.72631488 1.72631488 1.72631488 1 Se Se2 1 5.17894464 5.17894464 5.17894464 1 Te Te3 1 3.45262976 3.45262976 3.45262976 1 [/CIF]
PdSe2Te
Fm-3m
225
cubic
m-3m
7,906.592209
false
[CIF] data_CdPdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00694577 _cell_length_b 5.00694577 _cell_length_c 5.00694577 _cell_angle_alpha 132.96275501 _cell_angle_beta 132.96275501 _cell_angle_gamma 68.71264487 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdPdPt2 _chemical_formula_sum 'Cd1 Pd1 Pt2' _cell_volume 66.00353528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.13345375 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 1.99800726 -0.00000000 2.06672688 1 Pt Pt3 1 0.00000000 1.99800726 2.06672687 1 [/CIF]
CdPdPt2
I4/mmm
139
tetragonal
4/mmm
15,321.400994
false
[CIF] data_TaPOsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40469970 _cell_length_b 4.40469970 _cell_length_c 4.40469970 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPOsPt _chemical_formula_sum 'Ta1 P1 Os1 Pt1' _cell_volume 60.42740108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 1.55729651 1.55729651 1.55729651 1 Os Os1 1 4.67188954 4.67188954 4.67188954 1 Pt Pt2 1 3.11459303 3.11459303 3.11459303 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
OsPPtTa
F-43m
216
cubic
-43m
16,411.976979
false
[CIF] data_Ba2ThTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83707173 _cell_length_b 5.83707173 _cell_length_c 5.83707173 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ThTa _chemical_formula_sum 'Ba2 Th1 Ta1' _cell_volume 140.62744688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.06371650 2.06371650 2.06371650 1 Ba Ba1 1 6.19114950 6.19114950 6.19114950 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 Th Th3 1 4.12743300 4.12743300 4.12743300 1 [/CIF]
Ba2TaTh
Fm-3m
225
cubic
m-3m
8,119.70216
false
[CIF] data_Zr3CdCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92985160 _cell_length_b 4.92985160 _cell_length_c 4.92985160 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3CdCu _chemical_formula_sum 'Zr3 Cd1 Cu1' _cell_volume 119.81233678 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 0.00000000 2.46492580 0.00000000 1 Zr Zr2 1 0.00000000 0.00000000 2.46492580 1 Zr Zr3 1 2.46492580 0.00000000 0.00000000 1 Cd Cd4 1 2.46492580 2.46492580 2.46492580 1 [/CIF]
CdCuZr3
Pm-3m
221
cubic
m-3m
6,231.633069
false
[CIF] data_ReTc2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44520178 _cell_length_b 4.44520178 _cell_length_c 4.44520178 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTc2Au _chemical_formula_sum 'Re1 Tc2 Au1' _cell_volume 62.10970120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 3.14323232 3.14323232 3.14323232 1 Re Re1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.57161616 1.57161616 1.57161616 1 Tc Tc3 1 4.71484848 4.71484848 4.71484848 1 [/CIF]
AuReTc2
Fm-3m
225
cubic
m-3m
15,532.99855
false
[CIF] data_Sc2CdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20377612 _cell_length_b 3.20377612 _cell_length_c 7.62068086 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.46119575 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdRh _chemical_formula_sum 'Sc2 Cd1 Rh1' _cell_volume 78.19461582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.81034043 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 2.23634140 0.00000000 1.64004459 1 Sc Sc3 1 2.23634140 0.00000000 5.98063627 1 [/CIF]
CdRhSc2
Cmmm
65
orthorhombic
mmm
6,481.821682
false
[CIF] data_FePO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57947091 _cell_length_b 3.57947091 _cell_length_c 3.57947091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePO3 _chemical_formula_sum 'Fe1 P1 O3' _cell_volume 45.86237192 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78973545 1.78973545 1.78973545 1 O O1 1 1.78973545 0.00000000 0.00000000 1 O O2 1 0.00000000 1.78973545 0.00000000 1 O O3 1 0.00000000 0.00000000 1.78973545 1 P P4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeO3P
Pm-3m
221
cubic
m-3m
4,881.318233
false
[CIF] data_Mn2SbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06379907 _cell_length_b 3.76233768 _cell_length_c 5.57604888 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2SbIr _chemical_formula_sum 'Mn2 Sb1 Ir1' _cell_volume 64.27537576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53189953 1.88116884 4.29029604 1 Mn Mn1 1 0.00000000 0.00000000 5.57064468 1 Mn Mn2 1 1.53189953 1.88116884 1.31338266 1 Sb Sb3 1 0.00000000 0.00000000 2.76579881 1 [/CIF]
IrMn2Sb
Pmm2
25
orthorhombic
mm2
10,950.14391
false
[CIF] data_LiZnB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94232573 _cell_length_b 3.94232573 _cell_length_c 3.94232573 _cell_angle_alpha 129.11146213 _cell_angle_beta 129.11146213 _cell_angle_gamma 74.83129251 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnB2 _chemical_formula_sum 'Li1 Zn1 B2' _cell_volume 35.93099220 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 -0.00000000 3.13118720 1 B B1 1 0.00000000 1.69375306 1.56559360 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 1.69375306 -0.00000000 1.56559360 1 [/CIF]
B2LiZn
I-4m2
119
tetragonal
-42m
4,341.545056
false
[CIF] data_YCuRePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86003800 _cell_length_b 4.86003800 _cell_length_c 4.86003800 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuRePb _chemical_formula_sum 'Y1 Cu1 Re1 Pb1' _cell_volume 81.17157977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 5.15484875 5.15484875 5.15484875 1 Re Re2 1 1.71828292 1.71828292 1.71828291 1 Y Y3 1 3.43656583 3.43656583 3.43656583 1 [/CIF]
CuPbReY
F-43m
216
cubic
-43m
11,166.71559
false
[CIF] data_BaBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35600681 _cell_length_b 8.35600681 _cell_length_c 8.35600681 _cell_angle_alpha 147.40089058 _cell_angle_beta 147.40089058 _cell_angle_gamma 46.77056277 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBr _chemical_formula_sum 'Ba2 Br2' _cell_volume 168.72906882 _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 Ba Ba0 1 2.34519060 -0.00000000 3.83480808 1 Ba Ba1 1 0.00000000 -0.00000000 7.66961615 1 Br Br2 1 -0.00000000 2.34519060 3.83480808 1 Br Br3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2Br2
I4_1/amd
141
tetragonal
4/mmm
4,275.737008
false
[CIF] data_NaAg2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13963690 _cell_length_b 5.13963690 _cell_length_c 2.74559269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.32782768 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAg2Ir _chemical_formula_sum 'Na1 Ag2 Ir1' _cell_volume 68.84811462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.50454746 2.08333958 1.37279634 1 Ag Ag1 1 1.50454746 -2.08333958 1.37279634 1 Ir Ir2 1 3.00909491 0.00000000 0.00000000 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2IrNa
Cmmm
65
orthorhombic
mmm
10,393.935075
false
[CIF] data_NaTiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05693484 _cell_length_b 5.05693484 _cell_length_c 5.05693484 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiSb2 _chemical_formula_sum 'Na1 Ti1 Sb2' _cell_volume 91.44228632 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.36368938 5.36368938 5.36368938 1 Sb Sb2 1 1.78789646 1.78789646 1.78789646 1 Ti Ti3 1 3.57579292 3.57579292 3.57579292 1 [/CIF]
NaSb2Ti
Fm-3m
225
cubic
m-3m
5,708.900423
false
[CIF] data_Y2AgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15304980 _cell_length_b 4.15304980 _cell_length_c 5.98083428 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AgSe _chemical_formula_sum 'Y2 Ag1 Se1' _cell_volume 103.15636891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 2.07652490 2.07652490 2.99041714 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 2.07652490 2.07652490 0.00000000 1 Y Y3 1 0.00000000 0.00000000 2.99041714 1 [/CIF]
AgSeY2
P4/mmm
123
tetragonal
4/mmm
5,869.718037
false
[CIF] data_LiOs2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28116745 _cell_length_b 4.28116745 _cell_length_c 2.88729002 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiOs2Cl _chemical_formula_sum 'Li1 Os2 Cl1' _cell_volume 52.91939120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 2.14058372 2.14058372 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 0.00000000 2.14058372 1.44364501 1 Os Os3 1 2.14058372 0.00000000 1.44364501 1 [/CIF]
ClLiOs2
P4/mmm
123
tetragonal
4/mmm
13,268.587762
false
[CIF] data_CoW2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81535966 _cell_length_b 3.81535966 _cell_length_c 4.12732877 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoW2Au _chemical_formula_sum 'Co1 W2 Au1' _cell_volume 60.08139834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90767983 1.90767983 0.00000000 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 0.00000000 1.90767983 2.06366439 1 W W3 1 1.90767983 0.00000000 2.06366439 1 [/CIF]
AuCoW2
P4/mmm
123
tetragonal
4/mmm
17,235.171837
false
[CIF] data_CaYZrSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45447639 _cell_length_b 5.45447639 _cell_length_c 5.45447639 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYZrSc _chemical_formula_sum 'Ca1 Y1 Zr1 Sc1' _cell_volume 114.74775561 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 5.78534586 5.78534586 5.78534586 1 Y Y2 1 1.92844862 1.92844862 1.92844862 1 Zr Zr3 1 3.85689724 3.85689724 3.85689724 1 [/CIF]
CaScYZr
F-43m
216
cubic
-43m
3,837.240942
false
[CIF] data_Y2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31092230 _cell_length_b 6.38049227 _cell_length_c 3.89575682 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Co _chemical_formula_sum 'Y4 Co2' _cell_volume 156.86962547 _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 Co Co0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 3.15546115 3.19024614 1.94787841 1 Y Y2 1 1.61502478 2.17369296 0.00000000 1 Y Y3 1 1.54043637 5.36393910 1.94787841 1 Y Y4 1 4.77048593 1.01655317 1.94787841 1 Y Y5 1 4.69589752 4.20679931 0.00000000 1 [/CIF]
Co2Y4
Pnnm
58
orthorhombic
mmm
5,012.113031
false
[CIF] data_YCrCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06929694 _cell_length_b 5.06929694 _cell_length_c 5.06929694 _cell_angle_alpha 50.34493414 _cell_angle_beta 50.34493414 _cell_angle_gamma 50.34493414 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCrCu2 _chemical_formula_sum 'Y1 Cr1 Cu2' _cell_volume 71.11679337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 0.00000000 -0.00000000 3.84014519 1 Cu Cu2 1 -0.00000000 -0.00000000 9.40710752 1 Y Y3 1 -0.00000000 -0.00000000 6.62362636 1 [/CIF]
CrCu2Y
R-3m
166
trigonal
-3m
6,234.218561
false
[CIF] data_BaHfSc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38469936 _cell_length_b 5.38469936 _cell_length_c 5.38469936 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfSc _chemical_formula_sum 'Ba1 Hf1 Sc1' _cell_volume 110.40007881 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.90377872 1.90377872 1.90377872 1 Hf Hf1 1 5.71133615 5.71133615 5.71133615 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaHfSc
F-43m
216
cubic
-43m
5,426.422888
false
[CIF] data_SrTaGaBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20139546 _cell_length_b 5.20139546 _cell_length_c 5.20139546 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaGaBi _chemical_formula_sum 'Sr1 Ta1 Ga1 Bi1' _cell_volume 99.50493594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 3.67794200 3.67794200 3.67794200 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 5.51691300 5.51691300 5.51691300 1 Ta Ta3 1 1.83897100 1.83897100 1.83897100 1 [/CIF]
BiGaSrTa
F-43m
216
cubic
-43m
9,132.866946
false
[CIF] data_TeMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41584165 _cell_length_b 7.41584165 _cell_length_c 4.62717776 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 155.05674260 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeMo2 _chemical_formula_sum 'Te2 Mo4' _cell_volume 107.31533596 _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 Mo Mo0 1 1.60149663 -4.16444468 3.47038332 1 Mo Mo1 1 1.60149663 0.67490896 3.47038332 1 Mo Mo2 1 1.60149663 4.16444468 1.15679444 1 Mo Mo3 1 1.60149663 -0.67490896 1.15679444 1 Te Te4 1 1.60149663 5.54766175 3.47038332 1 Te Te5 1 1.60149663 -5.54766175 1.15679444 1 [/CIF]
Mo4Te2
Cmcm
63
orthorhombic
mmm
9,888.15695
false
[CIF] data_K2SnBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05135543 _cell_length_b 6.05135543 _cell_length_c 6.05135543 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SnBr _chemical_formula_sum 'K2 Sn1 Br1' _cell_volume 156.69061635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.27895446 4.27895446 4.27895446 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 2.13947723 2.13947723 2.13947723 1 Sn Sn3 1 6.41843169 6.41843169 6.41843169 1 [/CIF]
BrK2Sn
F-43m
216
cubic
-43m
2,933.518459
false
[CIF] data_SnS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55627570 _cell_length_b 6.55627570 _cell_length_c 6.55627570 _cell_angle_alpha 149.26508024 _cell_angle_beta 131.60988755 _cell_angle_gamma 58.42621158 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnS _chemical_formula_sum 'Sn2 S2' _cell_volume 106.86373481 _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 S S0 1 1.73746901 -1.34352621 4.72796832 1 S S1 1 0.00000000 4.03057863 0.99441770 1 Sn Sn2 1 0.00000000 1.34352621 4.67379769 1 Sn Sn3 1 1.73746901 1.34352621 1.04858833 1 [/CIF]
S2Sn2
Imma
74
orthorhombic
mmm
4,685.738866
false
[CIF] data_Y2ZrHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53987048 _cell_length_b 5.53987048 _cell_length_c 3.47473933 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.44123145 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ZrHg _chemical_formula_sum 'Y2 Zr1 Hg1' _cell_volume 105.48508325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 3.61835635 0.00000000 0.00000000 1 Y Y1 1 1.80917818 -2.09747838 1.73736967 1 Y Y2 1 1.80917818 2.09747838 1.73736967 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgY2Zr
Cmmm
65
orthorhombic
mmm
7,392.816098
false
[CIF] data_SrSnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66156571 _cell_length_b 3.66156571 _cell_length_c 6.68894717 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSnPd2 _chemical_formula_sum 'Sr1 Sn1 Pd2' _cell_volume 89.67913911 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 1.83078286 1.83078286 0.23316693 1 Pd Pd1 1 0.00000000 0.00000000 1.73641142 1 Sn Sn2 1 1.83078286 1.83078286 2.85324607 1 Sr Sr3 1 0.00000000 0.00000000 5.21059633 1 [/CIF]
Pd2SnSr
P4mm
99
tetragonal
4mm
7,761.539277
false
[CIF] data_CaBeZnPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95533969 _cell_length_b 4.95533969 _cell_length_c 4.95533969 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBeZnPb _chemical_formula_sum 'Ca1 Be1 Zn1 Pb1' _cell_volume 86.04096954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ca Ca1 1 3.50395430 3.50395430 3.50395430 1 Pb Pb2 1 1.75197715 1.75197715 1.75197715 1 Zn Zn3 1 5.25593145 5.25593145 5.25593145 1 [/CIF]
BeCaPbZn
F-43m
216
cubic
-43m
6,208.041432
false
[CIF] data_BaHfCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08697165 _cell_length_b 5.08697165 _cell_length_c 5.08697165 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfCr2 _chemical_formula_sum 'Ba1 Hf1 Cr2' _cell_volume 93.08141019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 5.39554823 5.39554823 5.39554822 1 Cr Cr2 1 1.79851607 1.79851607 1.79851608 1 Hf Hf3 1 3.59703215 3.59703215 3.59703215 1 [/CIF]
BaCr2Hf
Fm-3m
225
cubic
m-3m
7,489.245981
false
[CIF] data_MnCo2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40408832 _cell_length_b 8.40408832 _cell_length_c 8.40408832 _cell_angle_alpha 18.68537929 _cell_angle_beta 18.68537929 _cell_angle_gamma 18.68537929 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCo2Au _chemical_formula_sum 'Mn1 Co2 Au1' _cell_volume 53.22809804 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 -0.00000000 -0.00000000 12.38267081 1 Co Co1 1 -0.00000000 0.00000000 18.34934667 1 Co Co2 1 -0.00000000 0.00000000 6.41599494 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCo2Mn
R-3m
166
trigonal
-3m
11,535.621595
false
[CIF] data_ScTeMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64265316 _cell_length_b 4.64265316 _cell_length_c 4.64265316 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTeMo2 _chemical_formula_sum 'Sc1 Te1 Mo2' _cell_volume 70.75933147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 1.64142576 1.64142576 1.64142576 1 Mo Mo1 1 4.92427729 4.92427729 4.92427729 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 3.28285153 3.28285153 3.28285153 1 [/CIF]
Mo2ScTe
Fm-3m
225
cubic
m-3m
8,553.309905
false
[CIF] data_Na2PdCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.69582300 _cell_length_b 9.69582300 _cell_length_c 7.68433100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PdCl4 _chemical_formula_sum 'Na8 Pd4 Cl16' _cell_volume 722.39614732 _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 Na Na0 1 7.81530843 1.88051457 1.92108275 1 Na Na1 1 6.72842607 6.72842607 1.92108275 1 Na Na2 1 2.96739693 2.96739693 1.92108275 1 Na Na3 1 1.88051457 7.81530843 1.92108275 1 Na Na4 1 6.72842607 2.96739693 5.76324825 1 Na Na5 1 7.81530843 7.81530843 5.76324825 1 Na Na6 1 1.88051457 1.88051457 5.76324825 1 Na Na7 1 2.96739693 6.72842607 5.76324825 1 Pd Pd8 1 0.00000000 4.84791150 0.49832118 1 Pd Pd9 1 0.00000000 4.84791150 4.34048668 1 Pd Pd10 1 4.84791150 0.00000000 7.18600982 1 Pd Pd11 1 4.84791150 0.00000000 3.34384432 1 Cl Cl12 1 9.16972764 2.57053720 4.37149296 1 Cl Cl13 1 7.41844870 5.37400686 4.37149296 1 Cl Cl14 1 2.27737430 4.32181614 4.37149296 1 Cl Cl15 1 2.27737430 5.37400686 0.52932746 1 Cl Cl16 1 0.52609536 2.57053720 0.52932746 1 Cl Cl17 1 7.41844870 4.32181614 0.52932746 1 Cl Cl18 1 2.57053720 0.52609536 3.31283804 1 Cl Cl19 1 9.16972764 7.12528580 0.52932746 1 Cl Cl20 1 4.32181614 7.41844870 3.31283804 1 Cl Cl21 1 5.37400686 2.27737430 3.31283804 1 Cl Cl22 1 5.37400686 7.41844870 7.15500354 1 Cl Cl23 1 7.12528580 9.16972764 3.31283804 1 Cl Cl24 1 4.32181614 2.27737430 7.15500354 1 Cl Cl25 1 7.12528580 0.52609536 7.15500354 1 Cl Cl26 1 2.57053720 9.16972764 7.15500354 1 Cl Cl27 1 0.52609536 7.12528580 4.37149296 1 [/CIF]
Cl16Na8Pd4
P4/ncc
130
tetragonal
4/mmm
2,705.162565
false
[CIF] data_Ca4TiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40805446 _cell_length_b 6.40805446 _cell_length_c 6.40805446 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4TiB _chemical_formula_sum 'Ca4 Ti1 B1' _cell_volume 186.06452707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 5.66400656 5.66400656 3.39835096 1 Ca Ca2 1 5.66400656 3.39835096 5.66400656 1 Ca Ca3 1 3.39835096 5.66400656 5.66400656 1 Ca Ca4 1 3.39835096 3.39835096 3.39835096 1 Ti Ti5 1 6.79676814 6.79676814 6.79676814 1 [/CIF]
BCa4Ti
F-43m
216
cubic
-43m
1,954.383546
false
[CIF] data_ZrRe4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24908415 _cell_length_b 5.24908415 _cell_length_c 5.24908415 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrRe4P _chemical_formula_sum 'Zr1 Re4 P1' _cell_volume 102.26702176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 4.64541918 4.64541918 2.77790682 1 Re Re2 1 4.64541918 2.77790682 4.64541918 1 Re Re3 1 2.77790682 4.64541918 4.64541918 1 Re Re4 1 2.77790682 2.77790682 2.77790682 1 Zr Zr5 1 5.56749450 5.56749450 5.56749450 1 [/CIF]
PRe4Zr
F-43m
216
cubic
-43m
14,078.146843
false
[CIF] data_KBe2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33642452 _cell_length_b 5.33642452 _cell_length_c 5.33642452 _cell_angle_alpha 138.24201028 _cell_angle_beta 108.25059866 _cell_angle_gamma 86.60965016 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBe2Si _chemical_formula_sum 'K1 Be2 Si1' _cell_volume 92.38747115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90187762 0.00000000 1.04052696 1 Be Be1 1 0.00000000 3.12722279 2.84286921 1 K K2 1 0.00000000 0.00000000 3.88339617 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2KSi
Immm
71
orthorhombic
mmm
1,531.500791
false
[CIF] data_La3Tl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47406210 _cell_length_b 5.47406210 _cell_length_c 6.78880188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Tl2 _chemical_formula_sum 'La3 Tl2' _cell_volume 176.17456432 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 La La1 1 2.73703105 1.58022561 4.38154983 1 La La2 1 0.00000000 3.16045123 2.40725205 1 Tl Tl3 1 2.73703105 1.58022561 1.08249320 1 Tl Tl4 1 0.00000000 3.16045123 5.70630868 1 [/CIF]
La3Tl2
P-3m1
164
trigonal
-3m
7,780.616868
false
[CIF] data_Sc17Pt12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91668825 _cell_length_b 8.91668825 _cell_length_c 8.91668825 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc17Pt12 _chemical_formula_sum 'Sc17 Pt12' _cell_volume 545.74385901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.17098765 -2.15048953 4.17098765 1 Pt Pt1 1 0.97706471 2.99756283 0.97706471 1 Pt Pt2 1 -0.97706471 7.29854189 0.97706471 1 Pt Pt3 1 0.97706471 7.29854189 -0.97706471 1 Pt Pt4 1 -0.97706471 0.97706471 7.29854189 1 Pt Pt5 1 0.97706471 -0.97706471 7.29854189 1 Pt Pt6 1 0.97706471 0.97706471 2.99756283 1 Pt Pt7 1 4.17098765 4.17098765 -2.15048953 1 Pt Pt8 1 7.29854189 0.97706471 -0.97706471 1 Pt Pt9 1 7.29854189 -0.97706471 0.97706471 1 Pt Pt10 1 -2.15048953 4.17098765 4.17098765 1 Pt Pt11 1 2.99756283 0.97706471 0.97706471 1 Sc Sc12 1 1.47986922 5.59707517 1.47986922 1 Sc Sc13 1 3.66818314 0.44902281 3.66818314 1 Sc Sc14 1 1.47986922 4.69902955 -1.47986922 1 Sc Sc15 1 -1.47986922 4.69902955 1.47986922 1 Sc Sc16 1 1.47986922 -1.47986922 4.69902955 1 Sc Sc17 1 -1.47986922 1.47986922 4.69902955 1 Sc Sc18 1 3.66818314 3.66818314 0.44902281 1 Sc Sc19 1 1.47986922 1.47986922 5.59707517 1 Sc Sc20 1 4.69902955 -1.47986922 1.47986922 1 Sc Sc21 1 4.69902955 1.47986922 -1.47986922 1 Sc Sc22 1 5.59707517 1.47986922 1.47986922 1 Sc Sc23 1 0.44902281 3.66818314 3.66818314 1 Sc Sc24 1 1.73953080 -1.73953080 1.73953080 1 Sc Sc25 1 3.40852156 3.40852156 3.40852156 1 Sc Sc26 1 1.73953080 1.73953080 -1.73953080 1 Sc Sc27 1 -1.73953080 1.73953080 1.73953080 1 Sc Sc28 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt12Sc17
I-43m
217
cubic
-43m
9,448.3941
false
[CIF] data_VCo3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33066159 _cell_length_b 4.33066159 _cell_length_c 4.33066159 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo3Pb _chemical_formula_sum 'V1 Co3 Pb1' _cell_volume 81.21995494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 2.16533080 2.16533080 2.16533080 1 Co Co1 1 0.00000000 2.16533080 0.00000000 1 Co Co2 1 0.00000000 0.00000000 2.16533080 1 Co Co3 1 2.16533080 0.00000000 0.00000000 1 V V4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co3PbV
Pm-3m
221
cubic
m-3m
8,892.354888
false
[CIF] data_KLi2La _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56405229 _cell_length_b 5.56405229 _cell_length_c 8.37038818 _cell_angle_alpha 92.79251282 _cell_angle_beta 92.79251282 _cell_angle_gamma 34.63569890 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLi2La _chemical_formula_sum 'K1 Li2 La1' _cell_volume 147.08980583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.09824172 -0.00000000 4.17974072 1 Li Li2 1 7.90992235 -0.00000000 2.60053653 1 Li Li3 1 2.28656109 -0.00000000 5.75894490 1 [/CIF]
KLaLi2
C2/m
12
monoclinic
2/m
2,166.253573
false
[CIF] data_NaP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58266958 _cell_length_b 6.58266958 _cell_length_c 6.58266958 _cell_angle_alpha 138.61752185 _cell_angle_beta 138.61752185 _cell_angle_gamma 59.95853939 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaP2 _chemical_formula_sum 'Na2 P4' _cell_volume 123.38232061 _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 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 2.32586651 2.85097478 1 P P2 1 0.00000000 0.00000000 6.76621923 1 P P3 1 2.32586651 0.00000000 1.78670509 1 P P4 1 0.00000000 -0.00000000 4.63767987 1 P P5 1 2.32586651 0.00000000 3.91524446 1 [/CIF]
Na2P4
I4_1/amd
141
tetragonal
4/mmm
2,286.254518
false
[CIF] data_MoC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90000000 _cell_length_b 2.90000000 _cell_length_c 2.83000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoC _chemical_formula_sum 'Mo1 C1' _cell_volume 20.61166441 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 1.45000000 0.83715789 1.41500000 1 [/CIF]
CMo
P-6m2
187
hexagonal
-6m2
8,698.451607
false
[CIF] data_CdOsSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72455794 _cell_length_b 4.72455794 _cell_length_c 4.72455794 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdOsSe2 _chemical_formula_sum 'Cd1 Os1 Se2' _cell_volume 74.57075518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.34076696 3.34076696 3.34076696 1 Os Os1 1 5.01115044 5.01115044 5.01115044 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 1.67038348 1.67038348 1.67038348 1 [/CIF]
CdOsSe2
F-43m
216
cubic
-43m
10,255.756847
false
[CIF] data_Y2BSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34336097 _cell_length_b 3.34336097 _cell_length_c 7.21737521 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2BSe _chemical_formula_sum 'Y2 B1 Se1' _cell_volume 80.67627149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 0.00000000 0.00000000 3.60868761 1 Y Y2 1 1.67168048 1.67168048 5.58631654 1 Y Y3 1 1.67168048 1.67168048 1.63105867 1 [/CIF]
BSeY2
P4/mmm
123
tetragonal
4/mmm
5,507.588345
false
[CIF] data_ZrTaAlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81360257 _cell_length_b 4.81360257 _cell_length_c 4.81360257 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaAlSn _chemical_formula_sum 'Zr1 Ta1 Al1 Sn1' _cell_volume 78.86706763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 3.40373102 3.40373102 3.40373102 1 Ta Ta2 1 5.10559653 5.10559653 5.10559653 1 Zr Zr3 1 1.70186551 1.70186551 1.70186551 1 [/CIF]
AlSnTaZr
F-43m
216
cubic
-43m
8,798.076966
false
[CIF] data_MgV2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23408402 _cell_length_b 3.23408402 _cell_length_c 6.17132853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2Tc _chemical_formula_sum 'Mg1 V2 Tc1' _cell_volume 64.54777309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 0.00000000 0.00000000 3.08566427 1 V V2 1 1.61704201 1.61704201 4.26120904 1 V V3 1 1.61704201 1.61704201 1.91011949 1 [/CIF]
MgTcV2
P4/mmm
123
tetragonal
4/mmm
5,791.031669
false
[CIF] data_MgCo2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94311763 _cell_length_b 2.94311763 _cell_length_c 6.25533102 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCo2Re _chemical_formula_sum 'Mg1 Co2 Re1' _cell_volume 54.18331063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47155882 1.47155882 4.55909843 1 Co Co1 1 1.47155882 1.47155882 1.69623259 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.00000000 0.00000000 3.12766551 1 [/CIF]
Co2MgRe
P4/mmm
123
tetragonal
4/mmm
10,063.710372
false
[CIF] data_YAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88271483 _cell_length_b 3.88271483 _cell_length_c 3.94151276 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAu _chemical_formula_sum 'Y1 Au1' _cell_volume 51.45938093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94135743 1.12084321 1.97075638 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuY
P-6m2
187
hexagonal
-6m2
9,224.796572
false
[CIF] data_Y2InPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57672692 _cell_length_b 3.57672692 _cell_length_c 7.60977934 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2InPd _chemical_formula_sum 'Y2 In1 Pd1' _cell_volume 97.35172035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 3.80488967 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.78836346 1.78836346 1.70308855 1 Y Y3 1 1.78836346 1.78836346 5.90669079 1 [/CIF]
InPdY2
P4/mmm
123
tetragonal
4/mmm
6,806.63489
false
[CIF] data_K2AlAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71215245 _cell_length_b 3.71215245 _cell_length_c 10.09253645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AlAg _chemical_formula_sum 'K2 Al1 Ag1' _cell_volume 139.07591742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.85607623 1.85607623 5.89460102 1 Al Al1 1 0.00000000 0.00000000 6.75228606 1 K K2 1 1.85607623 1.85607623 9.31694965 1 K K3 1 0.00000000 0.00000000 3.26750439 1 [/CIF]
AgAlK2
P4mm
99
tetragonal
4mm
2,543.731329
false
[CIF] data_Ta4Te4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.00804056 _cell_length_b 19.24792900 _cell_length_c 4.84554037 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4Te4P _chemical_formula_sum 'Ta16 Te16 P4' _cell_volume 1026.68270292 _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 P P0 1 0.00000000 0.00000000 3.63422176 1 P P1 1 5.50402028 9.62396450 1.21131861 1 P P2 1 0.00000000 0.00000000 1.21131861 1 P P3 1 5.50402028 9.62396450 3.63422176 1 Ta Ta4 1 0.69531055 17.11968222 0.00000000 1 Ta Ta5 1 10.31273001 2.12824678 0.00000000 1 Ta Ta6 1 4.80870973 7.49571772 0.00000000 1 Ta Ta7 1 6.19933083 11.75221128 0.00000000 1 Ta Ta8 1 1.99821255 18.22532233 2.42277019 1 Ta Ta9 1 9.00982801 1.02260667 2.42277019 1 Ta Ta10 1 3.50580773 8.60135783 2.42277019 1 Ta Ta11 1 7.50223283 10.64657117 2.42277019 1 Ta Ta12 1 2.13579610 0.68623852 0.00000000 1 Ta Ta13 1 8.87224446 18.56169048 0.00000000 1 Ta Ta14 1 3.36822418 10.31020302 0.00000000 1 Ta Ta15 1 7.63981638 8.93772598 0.00000000 1 Ta Ta16 1 9.99254629 17.25410533 2.42277019 1 Ta Ta17 1 1.01549427 1.99382367 2.42277019 1 Ta Ta18 1 6.51951455 7.63014083 2.42277019 1 Ta Ta19 1 4.48852601 11.61778817 2.42277019 1 Te Te20 1 3.54623322 17.43690830 0.00000000 1 Te Te21 1 7.46180734 1.81102070 0.00000000 1 Te Te22 1 1.95778706 7.81294380 0.00000000 1 Te Te23 1 9.05025350 11.43498520 0.00000000 1 Te Te24 1 3.77672233 1.22663625 2.42277019 1 Te Te25 1 7.23131823 18.02129275 2.42277019 1 Te Te26 1 1.72729795 10.85060075 2.42277019 1 Te Te27 1 9.28074261 8.39732825 2.42277019 1 Te Te28 1 1.22539944 15.46733798 2.42277019 1 Te Te29 1 9.78264112 3.78059102 2.42277019 1 Te Te30 1 4.27862084 5.84337348 2.42277019 1 Te Te31 1 6.72941972 13.40455552 2.42277019 1 Te Te32 1 9.20699611 15.71860834 0.00000000 1 Te Te33 1 1.80104445 3.52932066 0.00000000 1 Te Te34 1 7.30506473 6.09464384 0.00000000 1 Te Te35 1 3.70297583 13.15328516 0.00000000 1 [/CIF]
P4Ta16Te16
Pbam
55
orthorhombic
mmm
8,185.026866
false
[CIF] data_SrHfAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95297953 _cell_length_b 4.95297953 _cell_length_c 4.95297953 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfAu _chemical_formula_sum 'Sr1 Hf1 Au1' _cell_volume 85.91808734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.75114271 1.75114271 1.75114271 1 Hf Hf1 1 5.25342812 5.25342812 5.25342812 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuHfSr
F-43m
216
cubic
-43m
8,949.881887
false
[CIF] data_TiCdFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08619790 _cell_length_b 5.08619790 _cell_length_c 4.31779216 _cell_angle_alpha 113.74860418 _cell_angle_beta 113.74860418 _cell_angle_gamma 35.98202881 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCdFe2 _chemical_formula_sum 'Ti1 Cd1 Fe2' _cell_volume 59.45302023 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.71345438 0.00000000 0.91307024 1 Fe Fe1 1 7.67634627 0.00000000 3.85163985 1 Fe Fe2 1 1.19858678 0.00000000 2.98475161 1 Ti Ti3 1 4.02846881 -0.00000000 2.02957978 1 [/CIF]
CdFe2Ti
Cm
8
monoclinic
m
7,596.1404
false
[CIF] data_BeCrAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38418693 _cell_length_b 5.38418693 _cell_length_c 5.38418693 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrAu4 _chemical_formula_sum 'Be1 Cr1 Au4' _cell_volume 110.36856368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.85419365 2.85419365 4.76019653 1 Au Au1 1 2.85419365 4.76019653 2.85419365 1 Au Au2 1 4.76019653 2.85419365 2.85419365 1 Au Au3 1 4.76019653 4.76019653 4.76019653 1 Be Be4 1 0.00000000 0.00000000 0.00000000 1 Cr Cr5 1 1.90359755 1.90359755 1.90359754 1 [/CIF]
Au4BeCr
F-43m
216
cubic
-43m
12,771.656341
false
[CIF] data_MnBiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57908428 _cell_length_b 3.57908428 _cell_length_c 4.07871233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBiB _chemical_formula_sum 'Mn1 Bi1 B1' _cell_volume 45.24780938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 1.78954214 1.03319264 2.03935617 1 Mn Mn2 1 -0.00000000 2.06638527 0.00000000 1 [/CIF]
BBiMn
P-6m2
187
hexagonal
-6m2
10,082.233427
false
[CIF] data_GePIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84844586 _cell_length_b 4.14891048 _cell_length_c 5.10207580 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePIr2 _chemical_formula_sum 'Ge1 P1 Ir2' _cell_volume 60.29606078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 1.42422293 0.00000000 2.55103790 1 Ir Ir1 1 1.42422293 2.07445524 0.00000000 1 Ir Ir2 1 0.00000000 2.07445524 2.55103790 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GeIr2P
Pmmm
47
orthorhombic
mmm
13,440.718426
false
[CIF] data_Ta7(Te12I5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87501351 _cell_length_b 8.07477834 _cell_length_c 27.44739593 _cell_angle_alpha 95.90142901 _cell_angle_beta 90.61814267 _cell_angle_gamma 101.68983799 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta7(Te12I5)2 _chemical_formula_sum 'Ta7 Te24 I10' _cell_volume 1483.42657513 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 -0.18047033 1.52503360 17.04936210 1 I I1 1 -0.38320083 3.00051713 26.07034692 1 I I2 1 1.60587711 -0.17575124 2.26781962 1 I I3 1 1.34624122 -1.00185105 26.27649967 1 I I4 1 1.66891475 5.75446290 9.19842125 1 I I5 1 3.27392480 -0.79027429 18.08912116 1 I I6 1 3.59659834 5.96603966 1.01104274 1 I I7 1 3.33696245 5.13993984 25.01972278 1 I I8 1 5.32604039 1.96367148 1.21719548 1 I I9 1 5.12330988 3.43915501 10.23818031 1 Ta Ta10 1 0.00000000 0.00000000 0.00000000 1 Ta Ta11 1 -0.02880949 2.82496612 5.85626489 1 Ta Ta12 1 -0.06156625 6.42729590 13.64841118 1 Ta Ta13 1 1.53008224 2.15316493 21.43389794 1 Ta Ta14 1 3.41275732 2.81102368 5.85364446 1 Ta Ta15 1 5.00440581 -1.46310729 13.63913123 1 Ta Ta16 1 4.97164905 2.13922248 21.43127752 1 Te Te17 1 -0.15357119 -1.60826979 15.94598323 1 Te Te18 1 -0.13866838 0.79247881 13.19867673 1 Te Te19 1 -0.18123116 0.33218935 20.02197474 1 Te Te20 1 -0.18180879 0.33491641 22.87036848 1 Te Te21 1 -0.18883572 3.92872196 19.96953135 1 Te Te22 1 -0.19919876 4.03728273 22.76809668 1 Te Te23 1 1.68257470 0.55362653 6.30409275 1 Te Te24 1 1.68809189 3.02943402 3.54895801 1 Te Te25 1 1.69153311 2.70094603 8.15280874 1 Te Te26 1 1.69590932 5.08687085 5.44361994 1 Te Te27 1 1.65967547 4.60245458 12.24560774 1 Te Te28 1 1.65945331 4.62630294 15.08478484 1 Te Te29 1 3.28338625 0.33788567 12.20275757 1 Te Te30 1 3.28316408 0.36173403 15.04193467 1 Te Te31 1 3.24693023 -0.12268225 21.84392247 1 Te Te32 1 3.25130644 2.26324258 19.13473367 1 Te Te33 1 3.25474766 1.93475459 23.73858440 1 Te Te34 1 3.26026485 4.41056208 20.98344966 1 Te Te35 1 5.14203832 0.92690588 4.51944573 1 Te Te36 1 5.13167528 1.03546665 7.31801105 1 Te Te37 1 5.12464835 4.62927220 4.41717393 1 Te Te38 1 5.12407071 4.63199925 7.26556767 1 Te Te39 1 5.08150794 4.17170980 14.08886567 1 Te Te40 1 5.09641074 6.57245840 11.34155918 1 [/CIF]
I10Ta7Te24
P-1
2
triclinic
-1
6,266.457984
false
[CIF] data_TaAlFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85895947 _cell_length_b 2.85895947 _cell_length_c 6.34840171 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlFe _chemical_formula_sum 'Ta1 Al1 Fe1' _cell_volume 44.93771942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.16222484 1 Fe Fe1 1 -0.00000000 1.65062102 2.09275431 1 Ta Ta2 1 1.42947973 0.82531051 4.09342257 1 [/CIF]
AlFeTa
P3m1
156
trigonal
3m
9,746.995026
false
[CIF] data_MgZn2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65480937 _cell_length_b 4.65480937 _cell_length_c 11.02521190 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZn2Se _chemical_formula_sum 'Mg2 Zn4 Se2' _cell_volume 206.88136710 _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 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 5.51260595 1 Se Se2 1 -0.00000000 2.68745545 2.75630298 1 Se Se3 1 2.32740469 1.34372772 8.26890893 1 Zn Zn4 1 -0.00000000 2.68745545 0.36239739 1 Zn Zn5 1 2.32740469 1.34372772 5.87500334 1 Zn Zn6 1 2.32740469 1.34372772 10.66281451 1 Zn Zn7 1 0.00000000 2.68745545 5.15020856 1 [/CIF]
Mg2Se2Zn4
P6_3/mmc
194
hexagonal
6/mmm
3,758.132391
false
[CIF] data_K2SrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82334051 _cell_length_b 6.28747331 _cell_length_c 6.56656393 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.53852231 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SrRe _chemical_formula_sum 'K2 Sr1 Re1' _cell_volume 153.46827815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.46589116 3.14373666 1.60410719 1 K K1 1 -0.17977720 3.14373666 4.77998996 1 Re Re2 1 1.14305698 0.00000000 3.19204858 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
K2ReSr
P2/m
10
monoclinic
2/m
3,808.923559
false
[CIF] data_YAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25927538 _cell_length_b 4.25927538 _cell_length_c 4.25927538 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl3 _chemical_formula_sum 'Y1 Al3' _cell_volume 77.26933237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.12963769 2.12963769 1 Al Al1 1 2.12963769 0.00000000 2.12963769 1 Al Al2 1 2.12963769 2.12963769 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al3Y
Pm-3m
221
cubic
m-3m
3,650.132922
false
[CIF] data_ZrTiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46173483 _cell_length_b 4.46173483 _cell_length_c 8.78886235 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiAl2 _chemical_formula_sum 'Zr2 Ti2 Al4' _cell_volume 151.52029443 _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 Al Al0 1 2.23086741 1.28799190 8.37869265 1 Al Al1 1 -0.00000000 2.57598380 0.41016970 1 Al Al2 1 2.23086741 1.28799190 2.38272764 1 Al Al3 1 -0.00000000 2.57598380 6.40613471 1 Ti Ti4 1 0.00000000 0.00000000 1.46870775 1 Ti Ti5 1 0.00000000 0.00000000 7.32015459 1 Zr Zr6 1 2.23086741 1.28799190 5.34696236 1 Zr Zr7 1 -0.00000000 2.57598380 3.44189999 1 [/CIF]
Al4Ti2Zr2
P-3m1
164
trigonal
-3m
4,231.295473
false
[CIF] data_La2HoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33945577 _cell_length_b 5.33945577 _cell_length_c 5.33945577 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2HoW _chemical_formula_sum 'La2 Ho1 W1' _cell_volume 107.64056819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 5.66334807 5.66334807 5.66334807 1 La La2 1 1.88778269 1.88778269 1.88778269 1 W W3 1 3.77556538 3.77556538 3.77556538 1 [/CIF]
HoLa2W
Fm-3m
225
cubic
m-3m
9,666.082948
false
[CIF] data_BaRuRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.88779201 _cell_length_b 9.88779201 _cell_length_c 9.88779201 _cell_angle_alpha 17.40238531 _cell_angle_beta 17.40238531 _cell_angle_gamma 17.40238531 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaRuRh2 _chemical_formula_sum 'Ba1 Ru1 Rh2' _cell_volume 75.46233563 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 -0.00000000 -0.00000000 14.60364223 1 Rh Rh1 1 0.00000000 -0.00000000 7.69777551 1 Rh Rh2 1 0.00000000 0.00000000 21.50950896 1 Ru Ru3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
BaRh2Ru
R-3m
166
trigonal
-3m
9,774.740348
false
[CIF] data_Al4TcTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26135254 _cell_length_b 5.26135254 _cell_length_c 5.26135254 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4TcTe _chemical_formula_sum 'Al4 Tc1 Te1' _cell_volume 102.98576781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 2.78355024 2.78355024 4.65712588 1 Al Al1 1 2.78355024 4.65712588 2.78355024 1 Al Al2 1 4.65712588 2.78355024 2.78355024 1 Al Al3 1 4.65712588 4.65712588 4.65712588 1 Tc Tc4 1 0.00000000 0.00000000 0.00000000 1 Te Te5 1 1.86016903 1.86016903 1.86016903 1 [/CIF]
Al4TcTe
F-43m
216
cubic
-43m
5,392.376067
false
[CIF] data_KCd2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54226032 _cell_length_b 5.54226032 _cell_length_c 5.54226032 _cell_angle_alpha 133.71505464 _cell_angle_beta 133.71505464 _cell_angle_gamma 67.53340639 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCd2Os _chemical_formula_sum 'K1 Cd2 Os1' _cell_volume 87.43982859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.60732320 1 Cd Cd1 1 0.00000000 2.17821284 2.30366160 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 2.17821284 -0.00000000 2.30366160 1 [/CIF]
Cd2KOs
I-4m2
119
tetragonal
-42m
8,624.608801
false
[CIF] data_KSi2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64661015 _cell_length_b 5.64661015 _cell_length_c 5.64661015 _cell_angle_alpha 133.32234002 _cell_angle_beta 133.32234002 _cell_angle_gamma 68.14838401 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSi2Sb _chemical_formula_sum 'K1 Si2 Sb1' _cell_volume 93.62163718 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.67715936 1 Sb Sb1 1 -0.00000000 2.23700542 2.33857968 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 2.23700542 0.00000000 2.33857968 1 [/CIF]
KSbSi2
I-4m2
119
tetragonal
-42m
3,849.38399
false
[CIF] data_YIn2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13238647 _cell_length_b 6.13238647 _cell_length_c 6.13238647 _cell_angle_alpha 147.23164688 _cell_angle_beta 137.19605610 _cell_angle_gamma 54.93196106 _symmetry_Int_Tables_number 1 _chemical_formula_structural YIn2B _chemical_formula_sum 'Y1 In2 B1' _cell_volume 84.24863955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.00000000 2.23776196 3.25998489 1 In In2 1 1.72980218 0.00000000 2.18118866 1 Y Y3 1 -0.00000000 -0.00000000 5.44117355 1 [/CIF]
BIn2Y
Immm
71
orthorhombic
mmm
6,491.538344
false
[CIF] data_K2BaRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78545226 _cell_length_b 4.78545226 _cell_length_c 6.30712348 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BaRu _chemical_formula_sum 'K2 Ba1 Ru1' _cell_volume 144.43661763 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.39272613 2.39272613 0.00000000 1 K K1 1 2.39272613 0.00000000 3.15356174 1 K K2 1 0.00000000 2.39272613 3.15356174 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaK2Ru
P4/mmm
123
tetragonal
4/mmm
3,639.769815
false
[CIF] data_DyZn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63904023 _cell_length_b 5.63904023 _cell_length_c 5.63904023 _cell_angle_alpha 133.35794183 _cell_angle_beta 102.17247903 _cell_angle_gamma 95.88837590 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyZn2 _chemical_formula_sum 'Dy2 Zn4' _cell_volume 119.47734308 _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 Dy Dy0 1 0.00000000 1.77108141 3.54788898 1 Dy Dy1 1 2.23239774 1.77108141 0.22944574 1 Zn Zn2 1 0.00000000 3.85089848 1.25059027 1 Zn Zn3 1 -0.00000000 0.30873566 6.30407917 1 Zn Zn4 1 2.23239774 3.23342716 -2.52674445 1 Zn Zn5 1 2.23239774 -0.30873566 2.52674445 1 [/CIF]
Dy2Zn4
Imma
74
orthorhombic
mmm
8,151.665815
false
[CIF] data_ZnIrPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37706459 _cell_length_b 4.37706459 _cell_length_c 2.67102590 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIrPd _chemical_formula_sum 'Zn1 Ir1 Pd1' _cell_volume 44.31743764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18853232 1.26354970 2.49057745 1 Pd Pd1 1 0.00000002 2.52709941 1.08064502 1 Zn Zn2 1 0.00000000 0.00000000 1.77082933 1 [/CIF]
IrPdZn
P3m1
156
trigonal
3m
13,639.426849
false
[CIF] data_Li2MnV3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.19129400 _cell_length_b 8.52424700 _cell_length_c 8.70641600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnV3O8 _chemical_formula_sum 'Li8 Mn4 V12 O32' _cell_volume 607.92213048 _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 Li Li0 1 6.10768274 6.36814101 6.50916038 1 Li Li1 1 4.13333514 4.27979426 4.35705624 1 Li Li2 1 4.05795886 0.01767076 8.70256776 1 Li Li3 1 2.08361126 2.10601751 6.55046362 1 Li Li4 1 2.01203574 6.41822949 2.19725562 1 Li Li5 1 0.03768814 8.50657624 4.34935976 1 Li Li6 1 8.15360586 4.24445274 0.00384824 1 Li Li7 1 6.17925826 2.15610599 2.15595238 1 Mn Mn8 1 5.13420478 3.19266295 7.63456913 1 Mn Mn9 1 3.05708922 7.45478645 5.42505487 1 Mn Mn10 1 1.03855778 1.06946055 1.07184687 1 Mn Mn11 1 7.15273622 5.33158405 3.28136113 1 V V12 1 5.13981582 1.05260812 5.40160850 1 V V13 1 5.11282551 7.46791379 3.21091751 1 V V14 1 5.10503559 5.34737948 1.06900858 1 V V15 1 3.08625841 1.08525598 3.28419942 1 V V16 1 3.07846849 3.20579029 1.14229049 1 V V17 1 3.05147818 5.31473162 7.65801550 1 V V18 1 1.04416882 3.20951538 3.30480750 1 V V19 1 1.01717851 5.31845671 5.49549849 1 V V20 1 1.00938859 7.43899102 7.63740742 1 V V21 1 7.18190541 3.17686752 5.42221658 1 V V22 1 7.17411549 1.05633321 7.56412551 1 V V23 1 7.14712518 7.47163888 1.04840050 1 O O24 1 5.30730321 3.08309228 5.49409675 1 O O25 1 5.28520310 1.11249095 7.51056364 1 O O26 1 5.13743215 7.34530954 1.21256868 1 O O27 1 5.00932851 7.56095594 5.25883198 1 O O28 1 5.20525607 5.47255805 3.13127122 1 O O29 1 5.00336524 0.96377694 3.29616203 1 O O30 1 4.98214979 3.33933967 1.06388050 1 O O31 1 5.03581915 5.25920467 7.79799726 1 O O32 1 3.15547485 0.99708117 5.26162674 1 O O33 1 3.20914421 7.60146317 3.28932750 1 O O34 1 3.18792876 5.22590044 1.05704597 1 O O35 1 2.98603793 1.21043455 1.22193678 1 O O36 1 3.18196549 3.29883244 7.80079202 1 O O37 1 3.05386185 3.08318604 3.14063932 1 O O38 1 2.90609090 5.37461445 5.54906036 1 O O39 1 2.88399079 7.34521578 7.56552725 1 O O40 1 1.21165621 1.17903122 3.21231925 1 O O41 1 1.18955610 3.14963255 1.19585236 1 O O42 1 1.04178515 5.44106096 7.49384732 1 O O43 1 0.91368151 5.22541456 3.44758402 1 O O44 1 1.10960907 7.31381245 5.57514478 1 O O45 1 0.90771824 3.29834656 5.41025397 1 O O46 1 0.88650279 0.92278383 7.64253550 1 O O47 1 0.94017215 7.52716583 0.90841874 1 O O48 1 7.25112185 3.26504233 3.44478926 1 O O49 1 7.30479121 5.18490733 5.41708850 1 O O50 1 7.28357576 7.56047006 7.64937003 1 O O51 1 7.08168493 3.05168895 7.48447922 1 O O52 1 7.27761249 0.96329106 0.90562398 1 O O53 1 7.14950885 1.17893746 5.56577668 1 O O54 1 7.00173790 7.41175605 3.15735564 1 O O55 1 6.97963779 5.44115472 1.14088875 1 [/CIF]
Li8Mn4O32V12
P2_12_12_1
19
orthorhombic
222
3,820.163318
true
[CIF] data_MnTl2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02670416 _cell_length_b 3.02670416 _cell_length_c 8.82610296 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTl2Re _chemical_formula_sum 'Mn1 Tl2 Re1' _cell_volume 80.85538264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 4.88192372 1 Re Re1 1 1.51335208 1.51335208 6.09235084 1 Tl Tl2 1 0.00000000 0.00000000 8.42034918 1 Tl Tl3 1 1.51335208 1.51335208 2.67063365 1 [/CIF]
MnReTl2
P4mm
99
tetragonal
4mm
13,347.332499
false
[CIF] data_K3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.84406760 _cell_length_b 10.84406760 _cell_length_c 10.84406760 _cell_angle_alpha 150.16336849 _cell_angle_beta 150.16336849 _cell_angle_gamma 42.70164868 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Pd _chemical_formula_sum 'K6 Pd2' _cell_volume 314.85895111 _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 K K0 1 -0.00000000 0.00000000 2.69176553 1 K K1 1 -0.00000000 2.79171521 5.04991224 1 K K2 1 0.00000000 2.79171521 -0.00000000 1 K K3 1 -0.00000000 0.00000000 17.50788341 1 K K4 1 2.79171521 -0.00000000 5.04991224 1 K K5 1 2.79171521 0.00000000 -0.00000000 1 Pd Pd6 1 0.00000000 -0.00000000 7.18469395 1 Pd Pd7 1 0.00000000 0.00000000 13.01495499 1 [/CIF]
K6Pd2
I4/mmm
139
tetragonal
4/mmm
2,359.706338
false
[CIF] data_Al3Cu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97573422 _cell_length_b 4.97573422 _cell_length_c 4.59205554 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3Cu4 _chemical_formula_sum 'Al3 Cu4' _cell_volume 98.45825010 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.24393356 2.15455612 2.29602777 1 Al Al1 1 2.48786711 0.00000000 2.29602777 1 Al Al2 1 -1.24393356 2.15455612 2.29602777 1 Cu Cu3 1 0.00000000 0.00000000 3.44459440 1 Cu Cu4 1 0.00000000 0.00000000 1.14746114 1 Cu Cu5 1 0.00000000 2.87274149 0.00000000 1 Cu Cu6 1 2.48786711 1.43637075 0.00000000 1 [/CIF]
Al3Cu4
P6/mmm
191
hexagonal
6/mmm
5,652.082565
false
[CIF] data_InTe2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14704595 _cell_length_b 4.14704595 _cell_length_c 7.29066601 _cell_angle_alpha 105.14808351 _cell_angle_beta 105.14808351 _cell_angle_gamma 58.44218853 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTe2Ru _chemical_formula_sum 'In1 Te2 Ru1' _cell_volume 101.94027414 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 2.52782508 0.00000000 3.47809272 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.20221329 0.00000000 5.66248165 1 Te Te3 1 4.85343688 0.00000000 1.29370379 1 [/CIF]
InRuTe2
C2/m
12
monoclinic
2/m
7,673.709281
false
[CIF] data_KNa2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55752287 _cell_length_b 5.55752287 _cell_length_c 5.55752287 _cell_angle_alpha 123.04738555 _cell_angle_beta 123.04738555 _cell_angle_gamma 84.79813969 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa2Ge _chemical_formula_sum 'K1 Na2 Ge1' _cell_volume 115.26525007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 -0.00000000 4.10404328 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 2.64980086 -0.00000000 2.05202164 1 Na Na3 1 -0.00000000 2.64980086 2.05202164 1 [/CIF]
GeKNa2
I4/mmm
139
tetragonal
4/mmm
2,272.121323
false
[CIF] data_TeMoPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68143806 _cell_length_b 4.68143806 _cell_length_c 4.68143806 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeMoPt2 _chemical_formula_sum 'Te1 Mo1 Pt2' _cell_volume 72.54756626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 4.96541490 4.96541490 4.96541490 1 Pt Pt2 1 1.65513830 1.65513830 1.65513830 1 Te Te3 1 3.31027660 3.31027660 3.31027660 1 [/CIF]
MoPt2Te
Fm-3m
225
cubic
m-3m
14,047.60177
false
[CIF] data_YAsAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87957471 _cell_length_b 3.87957471 _cell_length_c 5.66375143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAsAu2 _chemical_formula_sum 'Y1 As1 Au2' _cell_volume 85.24568897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 1.93978736 1.93978736 1.40289169 1 Au Au2 1 1.93978736 1.93978736 4.26085974 1 Y Y3 1 0.00000000 0.00000000 2.83187571 1 [/CIF]
AsAu2Y
P4/mmm
123
tetragonal
4/mmm
10,865.757775
false
[CIF] data_ScCoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25083597 _cell_length_b 4.25083597 _cell_length_c 4.25083597 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoPt _chemical_formula_sum 'Sc1 Co1 Pt1' _cell_volume 54.31353161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.50289747 1.50289747 1.50289747 1 Pt Pt1 1 4.50869241 4.50869241 4.50869241 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoPtSc
F-43m
216
cubic
-43m
9,140.567908
false
[CIF] data_Sr2MnCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43896498 _cell_length_b 5.43896498 _cell_length_c 3.95129436 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnCl _chemical_formula_sum 'Sr2 Mn1 Cl1' _cell_volume 116.88853341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 2.71948249 2.71948249 0.00000000 1 Sr Sr2 1 2.71948249 0.00000000 1.97564718 1 Sr Sr3 1 0.00000000 2.71948249 1.97564718 1 [/CIF]
ClMnSr2
P4/mmm
123
tetragonal
4/mmm
3,773.60135
false
[CIF] data_TaCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81873927 _cell_length_b 4.31083213 _cell_length_c 5.05528982 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.28812599 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr _chemical_formula_sum 'Ta2 Cr2' _cell_volume 60.23909394 _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 Cr Cr0 1 0.86814084 3.23312410 4.35076737 1 Cr Cr1 1 0.96106126 1.07770803 0.60672911 1 Ta Ta2 1 1.80245624 1.07770803 3.17355768 1 Ta Ta3 1 0.02674586 3.23312410 1.78393880 1 [/CIF]
Cr2Ta2
P2_1/m
11
monoclinic
2/m
12,842.576268
false
[CIF] data_ScBiB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71191509 _cell_length_b 5.71191509 _cell_length_c 5.71191509 _cell_angle_alpha 38.61817561 _cell_angle_beta 38.61817561 _cell_angle_gamma 38.61817561 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBiB2 _chemical_formula_sum 'Sc1 Bi1 B2' _cell_volume 65.23692931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 -0.00000000 -0.00000000 4.20393232 1 B B1 1 -0.00000000 -0.00000000 11.63356660 1 Bi Bi2 1 -0.00000000 -0.00000000 7.91874946 1 Sc Sc3 1 0.00000000 -0.00000000 -0.00000000 1 [/CIF]
B2BiSc
R-3m
166
trigonal
-3m
7,014.053964
false
[CIF] data_KMgVTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81745907 _cell_length_b 4.81745907 _cell_length_c 4.81745907 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgVTc _chemical_formula_sum 'K1 Mg1 V1 Tc1' _cell_volume 79.05677682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.40645798 3.40645798 3.40645798 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 5.10968697 5.10968697 5.10968697 1 V V3 1 1.70322899 1.70322899 1.70322899 1 [/CIF]
KMgTcV
F-43m
216
cubic
-43m
4,479.206347
false
[CIF] data_InAg3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32110036 _cell_length_b 5.32110036 _cell_length_c 5.32110036 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InAg3Br _chemical_formula_sum 'In1 Ag3 Br1' _cell_volume 150.66221581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 2.66055018 0.00000000 2.66055018 1 Ag Ag2 1 2.66055018 2.66055018 0.00000000 1 Ag Ag3 1 0.00000000 2.66055018 2.66055018 1 In In4 1 2.66055018 2.66055018 2.66055018 1 [/CIF]
Ag3BrIn
Pm-3m
221
cubic
m-3m
5,712.789792
false
[CIF] data_SrTe2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17975631 _cell_length_b 5.17975631 _cell_length_c 3.55960423 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTe2Os _chemical_formula_sum 'Sr1 Te2 Os1' _cell_volume 95.50373807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 2.58987816 2.58987816 0.00000000 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.00000000 2.58987816 1.77980212 1 Te Te3 1 2.58987816 0.00000000 1.77980212 1 [/CIF]
OsSrTe2
P4/mmm
123
tetragonal
4/mmm
9,268.227268
false
[CIF] data_TaAlIrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49046720 _cell_length_b 4.49046720 _cell_length_c 4.49046720 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlIrW _chemical_formula_sum 'Ta1 Al1 Ir1 W1' _cell_volume 64.02647445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 3.17523981 3.17523981 3.17523981 1 Ta Ta2 1 1.58761990 1.58761990 1.58761991 1 W W3 1 4.76285971 4.76285971 4.76285971 1 [/CIF]
AlIrTaW
F-43m
216
cubic
-43m
15,145.801338
false
[CIF] data_MnCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72590031 _cell_length_b 5.72590031 _cell_length_c 7.10610309 _cell_angle_alpha 103.53192411 _cell_angle_beta 103.53192411 _cell_angle_gamma 30.56168075 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCd2 _chemical_formula_sum 'Mn2 Cd4' _cell_volume 114.92464520 _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 Cd Cd0 1 -1.63783987 0.00000000 6.84284227 1 Cd Cd1 1 3.79604583 -0.00000000 1.90468091 1 Cd Cd2 1 6.73362250 -0.00000000 2.35228711 1 Cd Cd3 1 2.52139301 -0.00000000 4.64279454 1 Mn Mn4 1 -0.39236237 -0.00000000 4.30530773 1 Mn Mn5 1 6.30672930 -0.00000000 6.37864422 1 [/CIF]
Cd4Mn2
Cm
8
monoclinic
m
8,084.471058
false
[CIF] data_NbTc2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96515361 _cell_length_b 3.93037611 _cell_length_c 5.84759070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Hg _chemical_formula_sum 'Nb1 Tc2 Hg1' _cell_volume 68.14880974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48257681 1.96518806 2.90193700 1 Nb Nb1 1 0.00000000 0.00000000 4.58606978 1 Tc Tc2 1 1.48257681 1.96518806 0.07093250 1 Tc Tc3 1 0.00000000 0.00000000 1.21244677 1 [/CIF]
HgNbTc2
Pmm2
25
orthorhombic
mm2
11,971.411182
false
[CIF] data_LiZnNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39255234 _cell_length_b 4.39255234 _cell_length_c 4.39255234 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnNi3 _chemical_formula_sum 'Li1 Zn1 Ni3' _cell_volume 84.75217167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.19627617 0.00000000 2.19627617 1 Ni Ni1 1 2.19627617 2.19627617 0.00000000 1 Ni Ni2 1 0.00000000 2.19627617 2.19627617 1 Zn Zn3 1 2.19627617 2.19627617 2.19627617 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LiNi3Zn
Pm-3m
221
cubic
m-3m
4,866.89472
false
[CIF] data_Al2VCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64273593 _cell_length_b 4.26399312 _cell_length_c 4.85698255 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.16698566 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VCr _chemical_formula_sum 'Al2 V1 Cr1' _cell_volume 54.41470232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.93664598 2.13199656 4.72911097 1 Al Al1 1 2.01772012 0.00000000 1.31444585 1 Cr Cr2 1 0.93218197 2.13199656 2.40019321 1 V V3 1 0.41587020 0.00000000 3.62843832 1 [/CIF]
Al2CrV
Pm
6
monoclinic
m
4,788.038765
false
[CIF] data_MgZrRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27375608 _cell_length_b 3.27375608 _cell_length_c 6.24012566 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrRh2 _chemical_formula_sum 'Mg1 Zr1 Rh2' _cell_volume 66.87841507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 1.63687804 1.63687804 1.56885146 1 Rh Rh2 1 1.63687804 1.63687804 4.67127420 1 Zr Zr3 1 0.00000000 0.00000000 3.12006283 1 [/CIF]
MgRh2Zr
P4/mmm
123
tetragonal
4/mmm
7,978.62261
false
[CIF] data_NaCd2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42383286 _cell_length_b 3.42383286 _cell_length_c 7.37046994 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCd2Ni _chemical_formula_sum 'Na1 Cd2 Ni1' _cell_volume 86.40130274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.97580140 1 Cd Cd1 1 1.71191643 1.71191643 1.60024223 1 Na Na2 1 0.00000000 0.00000000 3.85890248 1 Ni Ni3 1 1.71191643 1.71191643 5.99122874 1 [/CIF]
Cd2NaNi
P4mm
99
tetragonal
4mm
5,890.695991
false
[CIF] data_Mg2ZrCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82108918 _cell_length_b 4.82108918 _cell_length_c 4.82108918 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ZrCr _chemical_formula_sum 'Mg2 Zr1 Cr1' _cell_volume 79.23562660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 1.70451242 1.70451243 1.70451243 1 Mg Mg2 1 5.11353728 5.11353728 5.11353728 1 Zr Zr3 1 3.40902485 3.40902485 3.40902485 1 [/CIF]
CrMg2Zr
Fm-3m
225
cubic
m-3m
4,020.17866
false
[CIF] data_Nb4GeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33081699 _cell_length_b 5.33081699 _cell_length_c 5.33081699 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4GeMo _chemical_formula_sum 'Nb4 Ge1 Mo1' _cell_volume 107.11895340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 1.88472842 1.88472842 1.88472842 1 Nb Nb2 1 2.82678982 2.82678982 4.71212386 1 Nb Nb3 1 2.82678982 4.71212386 2.82678982 1 Nb Nb4 1 4.71212386 2.82678982 2.82678982 1 Nb Nb5 1 4.71212386 4.71212386 4.71212386 1 [/CIF]
GeMoNb4
F-43m
216
cubic
-43m
8,374.480447
false
[CIF] data_La2CoTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57858151 _cell_length_b 3.57858151 _cell_length_c 6.90226058 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.94670665 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CoTc _chemical_formula_sum 'La2 Co1 Tc1' _cell_volume 87.54322370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 2.34901652 0.00000000 1.59111546 1 La La2 1 2.34901652 0.00000000 5.31114512 1 Tc Tc3 1 0.00000000 0.00000000 3.45113029 1 [/CIF]
CoLa2Tc
Cmmm
65
orthorhombic
mmm
8,263.511098
false
[CIF] data_TiIn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17570082 _cell_length_b 4.45199758 _cell_length_c 6.25580251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiIn2Ga _chemical_formula_sum 'Ti1 In2 Ga1' _cell_volume 88.44586440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.12790125 1 In In1 1 1.58785041 2.22599879 4.69996047 1 In In2 1 1.58785041 2.22599879 1.55584204 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaIn2Ti
Pmmm
47
orthorhombic
mmm
6,519.042375
false
[CIF] data_MgScCr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72318795 _cell_length_b 4.72318795 _cell_length_c 4.72318795 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScCr2 _chemical_formula_sum 'Mg1 Sc1 Cr2' _cell_volume 74.50590362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.33979823 3.33979823 3.33979823 1 Cr Cr1 1 5.00969735 5.00969735 5.00969735 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Sc Sc3 1 1.66989912 1.66989912 1.66989911 1 [/CIF]
Cr2MgSc
F-43m
216
cubic
-43m
3,861.352549
false
[CIF] data_AlZnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50900645 _cell_length_b 4.50900645 _cell_length_c 2.71183488 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnSi _chemical_formula_sum 'Al1 Zn1 Si1' _cell_volume 47.74804422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19492856 1 Si Si1 1 0.00000000 2.60327609 1.12327045 1 Zn Zn2 1 2.25450323 1.30163804 1.39363586 1 [/CIF]
AlSiZn
P3m1
156
trigonal
3m
4,188.800108
false
[CIF] data_Ti _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81084537 _cell_length_b 2.81084537 _cell_length_c 2.81084537 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti _chemical_formula_sum Ti1 _cell_volume 17.09578207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ti
Im-3m
229
cubic
m-3m
4,649.393819
false