Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_Mo2PIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36748674 _cell_length_b 4.36748674 _cell_length_c 4.36748674 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2PIr _chemical_formula_sum 'Mo2 P1 Ir1' _cell_volume 58.90874726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.08827949 3.08827949 3.08827949 1 Mo Mo1 1 1.54413975 1.54413975 1.54413975 1 Mo Mo2 1 4.63241924 4.63241924 4.63241924 1 P P3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
IrMo2P
Fm-3m
225
cubic
m-3m
11,701.278151
false
[CIF] data_HfScMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43397720 _cell_length_b 4.43397720 _cell_length_c 3.16266373 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfScMn _chemical_formula_sum 'Hf1 Sc1 Mn1' _cell_volume 53.84812203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 2.21698862 1.27997895 0.22658022 1 Mn Mn1 1 0.00000002 2.55995792 1.01942440 1 Sc Sc2 1 0.00000000 0.00000000 1.91665914 1 [/CIF]
HfMnSc
P3m1
156
trigonal
3m
8,584.65289
false
[CIF] data_Sc2NbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77956718 _cell_length_b 4.77956718 _cell_length_c 3.19350711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NbIr _chemical_formula_sum 'Sc2 Nb1 Ir1' _cell_volume 72.95331457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38978359 2.38978359 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 0.00000000 2.38978359 1.59675356 1 Sc Sc3 1 2.38978359 0.00000000 1.59675356 1 [/CIF]
IrNbSc2
P4/mmm
123
tetragonal
4/mmm
8,536.456666
false
[CIF] data_Mo3RhO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08020123 _cell_length_b 5.08020123 _cell_length_c 5.08020123 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3RhO _chemical_formula_sum 'Mo3 Rh1 O1' _cell_volume 131.11209168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 2.54010061 0.00000000 2.54010061 1 Mo Mo1 1 2.54010061 2.54010061 0.00000000 1 Mo Mo2 1 0.00000000 2.54010061 2.54010061 1 Rh Rh3 1 2.54010061 2.54010061 2.54010061 1 O O4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo3ORh
Pm-3m
221
cubic
m-3m
5,151.944489
false
[CIF] data_MgBeZnTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26708548 _cell_length_b 4.26708548 _cell_length_c 4.26708548 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBeZnTc _chemical_formula_sum 'Mg1 Be1 Zn1 Tc1' _cell_volume 54.93878258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 1.50864254 1.50864254 1.50864254 1 Tc Tc2 1 4.52592762 4.52592762 4.52592762 1 Zn Zn3 1 3.01728508 3.01728508 3.01728508 1 [/CIF]
BeMgTcZn
F-43m
216
cubic
-43m
5,972.613882
false
[CIF] data_VCoCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55530515 _cell_length_b 2.55530515 _cell_length_c 7.27239958 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoCu2 _chemical_formula_sum 'V1 Co1 Cu2' _cell_volume 47.48574692 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.27765257 1.27765257 5.45253075 1 Cu Cu1 1 0.00000000 0.00000000 7.22483009 1 Cu Cu2 1 1.27765257 1.27765257 1.76750654 1 V V3 1 0.00000000 0.00000000 3.73613158 1 [/CIF]
CoCu2V
P4mm
99
tetragonal
4mm
8,286.538173
false
[CIF] data_Li2InO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03908223 _cell_length_b 6.03908223 _cell_length_c 6.03908223 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InO4 _chemical_formula_sum 'Li4 In2 O8' _cell_volume 155.73916163 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 2.13513800 2.13513800 2.13513800 1 Li Li2 1 3.20270700 3.20270700 5.33784500 1 Li Li3 1 5.33784500 5.33784500 5.33784500 1 Li Li4 1 5.33784500 3.20270700 3.20270700 1 Li Li5 1 3.20270700 5.33784500 3.20270700 1 O O6 1 3.30943331 5.23111869 5.23111869 1 O O7 1 3.30943331 3.30943331 3.30943331 1 O O8 1 5.23111869 3.30943331 5.23111869 1 O O9 1 5.44457131 5.44457131 7.36625669 1 O O10 1 5.23111869 5.23111869 3.30943331 1 O O11 1 5.44457131 7.36625669 5.44457131 1 O O12 1 7.36625669 5.44457131 5.44457131 1 O O13 1 7.36625669 7.36625669 7.36625669 1 [/CIF]
In2Li4O8
Fd-3m
227
cubic
m-3m
4,109.202714
false
[CIF] data_Li2CuIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84411023 _cell_length_b 8.84411023 _cell_length_c 8.84411023 _cell_angle_alpha 17.32171758 _cell_angle_beta 17.32171758 _cell_angle_gamma 17.32171758 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuIr _chemical_formula_sum 'Li2 Cu1 Ir1' _cell_volume 53.51218907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 0.00000000 0.00000000 13.06407712 1 Li Li2 1 0.00000000 0.00000000 6.50230028 1 Li Li3 1 -0.00000000 0.00000000 19.62585396 1 [/CIF]
CuIrLi2
R-3m
166
trigonal
-3m
8,367.365716
false
[CIF] data_Sr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70020808 _cell_length_b 6.70020808 _cell_length_c 6.70020808 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr _chemical_formula_sum Sr2 _cell_volume 212.69137226 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 2.36888129 2.36888129 2.36888129 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Sr2
Fd-3m
227
cubic
m-3m
1,368.146074
false
[CIF] data_GaCo2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71102446 _cell_length_b 3.67714845 _cell_length_c 5.21919192 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.78523446 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCo2Pt _chemical_formula_sum 'Ga1 Co2 Pt1' _cell_volume 52.02439992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.32380726 1.83857422 3.96881346 1 Co Co1 1 1.31569080 1.83857422 1.24988831 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 -0.03576320 0.00000000 2.60935089 1 [/CIF]
Co2GaPt
P2/m
10
monoclinic
2/m
12,214.347784
false
[CIF] data_CoRh2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66878158 _cell_length_b 4.66878158 _cell_length_c 4.67186678 _cell_angle_alpha 100.34844218 _cell_angle_beta 100.34844218 _cell_angle_gamma 33.99890309 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoRh2W _chemical_formula_sum 'Co1 Rh2 W1' _cell_volume 55.93022331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.49270950 -0.00000000 1.11339093 1 Rh Rh1 1 0.01900992 0.00000000 0.07958884 1 Rh Rh2 1 1.57785002 -0.00000000 3.38941153 1 W W3 1 3.98845002 -0.00000000 2.30066580 1 [/CIF]
CoRh2W
Cm
8
monoclinic
m
13,318.230045
false
[CIF] data_CdSn2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69004022 _cell_length_b 3.69004022 _cell_length_c 7.49945924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSn2Se _chemical_formula_sum 'Cd1 Sn2 Se1' _cell_volume 102.11561299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84502011 1.84502011 3.84229252 1 Se Se1 1 0.00000000 0.00000000 5.68275004 1 Sn Sn2 1 1.84502011 1.84502011 7.24355587 1 Sn Sn3 1 0.00000000 0.00000000 1.98004968 1 [/CIF]
CdSeSn2
P4mm
99
tetragonal
4mm
6,972.726169
false
[CIF] data_Co3Ni5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42000000 _cell_length_b 7.90368709 _cell_length_c 4.19156294 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Ni5 _chemical_formula_sum 'Co3 Ni5' _cell_volume 80.17170049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 3.95184354 0.00000000 1 Co Co2 1 1.21000000 0.00000000 2.09578294 1 Ni Ni3 1 1.21000000 3.95184354 2.09578294 1 Ni Ni4 1 1.21000000 1.97592000 3.49297294 1 Ni Ni5 1 1.21000000 5.92776709 3.49297294 1 Ni Ni6 1 0.00000000 1.97592000 1.39718294 1 Ni Ni7 1 0.00000000 5.92776709 1.39718294 1 [/CIF]
Co3Ni5
Pmm2
25
orthorhombic
mm2
9,740.295283
false
[CIF] data_Y(MnSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85707086 _cell_length_b 5.85707086 _cell_length_c 5.85707086 _cell_angle_alpha 141.15847735 _cell_angle_beta 141.15847735 _cell_angle_gamma 56.09846729 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(MnSi)2 _chemical_formula_sum 'Y1 Mn2 Si2' _cell_volume 78.42031302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94749299 2.58456095 1 Mn Mn1 1 1.94749299 0.00000000 2.58456095 1 Si Si2 1 -0.00000000 0.00000000 3.92562284 1 Si Si3 1 0.00000000 0.00000000 6.41262096 1 Y Y4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mn2Si2Y
I4/mmm
139
tetragonal
4/mmm
5,398.592542
false
[CIF] data_ZrB2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81612356 _cell_length_b 4.81612356 _cell_length_c 4.81612356 _cell_angle_alpha 43.99776043 _cell_angle_beta 43.99776043 _cell_angle_gamma 43.99776043 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrB2Ir _chemical_formula_sum 'Zr1 B2 Ir1' _cell_volume 48.95689674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.84452622 1 B B1 1 -0.00000000 0.00000000 10.18235507 1 Ir Ir2 1 0.00000000 0.00000000 6.51344065 1 Zr Zr3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
B2IrZr
R-3m
166
trigonal
-3m
10,347.245508
false
[CIF] data_Li2CaZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04154442 _cell_length_b 5.04154442 _cell_length_c 5.04154442 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CaZn _chemical_formula_sum 'Li2 Ca1 Zn1' _cell_volume 90.60993050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.56491025 3.56491025 3.56491025 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 5.34736538 5.34736538 5.34736538 1 Zn Zn3 1 1.78245513 1.78245513 1.78245513 1 [/CIF]
CaLi2Zn
F-43m
216
cubic
-43m
2,187.053131
false
[CIF] data_ZrSc2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53344618 _cell_length_b 5.53344618 _cell_length_c 3.18251742 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.09000537 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Sn _chemical_formula_sum 'Zr1 Sc2 Sn1' _cell_volume 92.08666101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 1.60487462 2.25369344 1.59125871 1 Sc Sc1 1 1.60487462 -2.25369344 1.59125871 1 Sn Sn2 1 3.20974924 -0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Sc2SnZr
Cmmm
65
orthorhombic
mmm
5,406.925381
false
[CIF] data_TaRe2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49136491 _cell_length_b 4.49136491 _cell_length_c 3.17437778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaRe2W _chemical_formula_sum 'Ta1 Re2 W1' _cell_volume 64.03468740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 2.24568245 0.00000000 1.58718889 1 Re Re1 1 0.00000000 2.24568245 1.58718889 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 2.24568245 2.24568245 0.00000000 1 [/CIF]
Re2TaW
P4/mmm
123
tetragonal
4/mmm
19,117.021905
false
[CIF] data_Sc2BiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19542742 _cell_length_b 3.37176490 _cell_length_c 7.97831188 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BiIr _chemical_formula_sum 'Sc2 Bi1 Ir1' _cell_volume 85.96016733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.98915594 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 1.59771371 1.68588245 1.57631680 1 Sc Sc3 1 1.59771371 1.68588245 6.40199508 1 [/CIF]
BiIrSc2
Pmmm
47
orthorhombic
mmm
9,487.022626
false
[CIF] data_HfBRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11866143 _cell_length_b 5.11866143 _cell_length_c 5.11866143 _cell_angle_alpha 146.73210968 _cell_angle_beta 146.73210968 _cell_angle_gamma 47.76060197 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBRu _chemical_formula_sum 'Hf1 B1 Ru1' _cell_volume 40.19496252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.30017693 1 Hf Hf1 1 -0.00000000 0.00000000 3.20915264 1 Ru Ru2 1 0.00000000 -0.00000000 5.85160877 1 [/CIF]
BHfRu
I4mm
107
tetragonal
4mm
11,995.841328
false
[CIF] data_ScTcBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91122938 _cell_length_b 4.91122938 _cell_length_c 4.91122938 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTcBr2 _chemical_formula_sum 'Sc1 Tc1 Br2' _cell_volume 83.76366244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 3.47276360 3.47276360 3.47276360 1 Br Br1 1 1.73638180 1.73638180 1.73638180 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 5.20914540 5.20914540 5.20914540 1 [/CIF]
Br2ScTc
F-43m
216
cubic
-43m
6,019.986109
false
[CIF] data_ZrTeMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20310877 _cell_length_b 5.20310877 _cell_length_c 4.69231907 _cell_angle_alpha 107.93612174 _cell_angle_beta 107.93612174 _cell_angle_gamma 39.23189952 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTeMo2 _chemical_formula_sum 'Zr1 Te1 Mo2' _cell_volume 75.92782367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.29634194 0.00000000 3.18373668 1 Mo Mo1 1 6.97187994 -0.00000000 1.25073237 1 Te Te2 1 4.13411094 -0.00000000 2.21723453 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mo2TeZr
C2/m
12
monoclinic
2/m
8,982.958097
false
[CIF] data_Ba2Ni5Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58098883 _cell_length_b 6.58098883 _cell_length_c 9.67431216 _cell_angle_alpha 117.47335140 _cell_angle_beta 117.47335140 _cell_angle_gamma 35.75499886 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ni5Ge4 _chemical_formula_sum 'Ba2 Ni5 Ge4' _cell_volume 214.13686657 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 5.46452575 -0.00000000 5.45731934 1 Ba Ba1 1 2.37238325 -0.00000000 3.00438866 1 Ni Ni2 1 5.77502651 0.00000000 1.66888575 1 Ni Ni3 1 2.06188249 0.00000000 6.79282225 1 Ni Ni4 1 10.11795455 -0.00000000 0.64034821 1 Ni Ni5 1 -2.28104555 -0.00000000 7.82135979 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.03780873 -0.00000000 8.02295998 1 Ge Ge8 1 7.79910027 0.00000000 0.43874802 1 Ge Ge9 1 8.88771672 -0.00000000 5.85067030 1 Ge Ge10 1 -1.05080772 -0.00000000 2.61103770 1 [/CIF]
Ba2Ge4Ni5
C2/m
12
monoclinic
2/m
6,658.7009
false
[CIF] data_LiCa2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10045650 _cell_length_b 5.10045650 _cell_length_c 3.55212627 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Ru _chemical_formula_sum 'Li1 Ca2 Ru1' _cell_volume 92.40734479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.55022825 0.00000000 1.77606314 1 Ca Ca1 1 0.00000000 2.55022825 1.77606314 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 2.55022825 2.55022825 0.00000000 1 [/CIF]
Ca2LiRu
P4/mmm
123
tetragonal
4/mmm
3,381.318393
false
[CIF] data_LuHgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29015687 _cell_length_b 4.29015687 _cell_length_c 4.29015687 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuHgO3 _chemical_formula_sum 'Lu1 Hg1 O3' _cell_volume 78.96225047 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 2.14507843 2.14507843 2.14507843 1 Lu Lu1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 0.00000000 2.14507843 1 O O3 1 0.00000000 2.14507843 0.00000000 1 O O4 1 2.14507843 0.00000000 0.00000000 1 [/CIF]
HgLuO3
Pm-3m
221
cubic
m-3m
8,907.162855
false
[CIF] data_HgAsAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23507233 _cell_length_b 5.23507233 _cell_length_c 5.23507233 _cell_angle_alpha 131.87077535 _cell_angle_beta 131.87077535 _cell_angle_gamma 70.43319990 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgAsAu2 _chemical_formula_sum 'Hg1 As1 Au2' _cell_volume 77.95816550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.13468758 -0.00000000 2.13846909 1 Au Au2 1 0.00000000 2.13468758 2.13846909 1 Hg Hg3 1 0.00000000 -0.00000000 4.27693818 1 [/CIF]
AsAu2Hg
I4/mmm
139
tetragonal
4/mmm
14,259.431751
false
[CIF] data_InHg2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38325343 _cell_length_b 5.38325343 _cell_length_c 3.06790963 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.48540341 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHg2Mo _chemical_formula_sum 'In1 Hg2 Mo1' _cell_volume 81.54138652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47608742 2.25078216 1.53395481 1 Hg Hg1 1 1.47608742 -2.25078215 1.53395481 1 In In2 1 2.95217484 -0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2InMo
Cmmm
65
orthorhombic
mmm
12,462.139896
false
[CIF] data_Sr2VAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95580365 _cell_length_b 4.08692836 _cell_length_c 7.20020872 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2VAs _chemical_formula_sum 'Sr2 V1 As1' _cell_volume 116.40639452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 3.60010436 1 Sr Sr1 1 1.97790183 2.04346418 5.22488279 1 Sr Sr2 1 1.97790183 2.04346418 1.97532592 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsSr2V
Pmmm
47
orthorhombic
mmm
4,295.258781
false
[CIF] data_Ag3P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18609141 _cell_length_b 3.18609141 _cell_length_c 6.89303028 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3P _chemical_formula_sum 'Ag3 P1' _cell_volume 69.97238059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.59304570 1.59304570 1.59460778 1 Ag Ag1 1 0.00000000 0.00000000 3.44651514 1 Ag Ag2 1 1.59304570 1.59304570 5.29842250 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag3P
P4/mmm
123
tetragonal
4/mmm
8,414.623274
false
[CIF] data_HfAlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44618834 _cell_length_b 3.44618834 _cell_length_c 5.54439502 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAlSi2 _chemical_formula_sum 'Hf1 Al1 Si2' _cell_volume 65.84642217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hf Hf1 1 0.00000000 0.00000000 2.77219751 1 Si Si2 1 1.72309417 1.72309417 4.24286143 1 Si Si3 1 1.72309417 1.72309417 1.30153359 1 [/CIF]
AlHfSi2
P4/mmm
123
tetragonal
4/mmm
6,598.202445
false
[CIF] data_GeSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45725358 _cell_length_b 6.45725358 _cell_length_c 4.65964317 _cell_angle_alpha 110.17751159 _cell_angle_beta 110.17751159 _cell_angle_gamma 33.66604333 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSe3 _chemical_formula_sum 'Ge1 Se3' _cell_volume 100.46763894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 5.34097862 -0.00000000 2.17327894 1 Se Se2 1 2.84710999 0.00000000 3.00938147 1 Se Se3 1 7.83484726 0.00000000 1.33717642 1 [/CIF]
GeSe3
C2/m
12
monoclinic
2/m
5,115.777153
false
[CIF] data_MgGaReBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75590628 _cell_length_b 4.75590628 _cell_length_c 4.75590628 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaReBi _chemical_formula_sum 'Mg1 Ga1 Re1 Bi1' _cell_volume 76.06499921 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.68146679 1.68146679 1.68146679 1 Ga Ga1 1 5.04440037 5.04440037 5.04440037 1 Mg Mg2 1 0.00000000 -0.00000000 0.00000000 1 Re Re3 1 3.36293358 3.36293358 3.36293358 1 [/CIF]
BiGaMgRe
F-43m
216
cubic
-43m
10,679.830304
false
[CIF] data_Hf2CdCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73622475 _cell_length_b 5.73622475 _cell_length_c 5.73622475 _cell_angle_alpha 137.56133727 _cell_angle_beta 137.56133727 _cell_angle_gamma 61.57549941 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CdCl _chemical_formula_sum 'Hf2 Cd1 Cl1' _cell_volume 84.96454340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 -0.00000000 2.07616409 2.46390745 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 2.07616409 -0.00000000 2.46390745 1 Hf Hf3 1 0.00000000 -0.00000000 4.92781490 1 [/CIF]
CdClHf2
I-4m2
119
tetragonal
-42m
9,866.623782
false
[CIF] data_TiReTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21266863 _cell_length_b 3.21266863 _cell_length_c 6.38545814 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiReTe _chemical_formula_sum 'Ti1 Re1 Te1' _cell_volume 57.07613552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 1.60633433 0.92741754 6.20335688 1 Te Te1 1 0.00000002 1.85483509 2.11166896 1 Ti Ti2 1 0.00000000 0.00000000 4.45589044 1 [/CIF]
ReTeTi
P3m1
156
trigonal
3m
10,522.327768
false
[CIF] data_ZnCd2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18067629 _cell_length_b 5.18067629 _cell_length_c 5.18067629 _cell_angle_alpha 131.78826636 _cell_angle_beta 131.78826636 _cell_angle_gamma 70.56364341 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCd2Au _chemical_formula_sum 'Zn1 Cd2 Au1' _cell_volume 75.73604553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.11591216 -0.00000000 2.11454713 1 Cd Cd1 1 0.00000000 -0.00000000 4.22909426 1 Cd Cd2 1 0.00000000 2.11591216 2.11454713 1 Zn Zn3 1 0.00000000 0.00000000 -0.00000000 1 [/CIF]
AuCd2Zn
I-4m2
119
tetragonal
-42m
10,681.339845
false
[CIF] data_LiBAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41356483 _cell_length_b 3.75158080 _cell_length_c 4.46795363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBAs2 _chemical_formula_sum 'Li1 B1 As2' _cell_volume 57.21779496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.70678242 0.00000000 2.23397682 1 As As1 1 1.70678242 1.87579040 0.00000000 1 B B2 1 0.00000000 1.87579040 2.23397682 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2BLi
Pmmm
47
orthorhombic
mmm
4,863.843096
false
[CIF] data_CaTl2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.24348395 _cell_length_b 9.24348395 _cell_length_c 9.24348395 _cell_angle_alpha 22.01900705 _cell_angle_beta 22.01900705 _cell_angle_gamma 22.01900705 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTl2Ru _chemical_formula_sum 'Ca1 Tl2 Ru1' _cell_volume 97.32214150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 -0.00000000 13.52391295 1 Tl Tl2 1 -0.00000000 -0.00000000 20.60093116 1 Tl Tl3 1 -0.00000000 -0.00000000 6.44689475 1 [/CIF]
CaRuTl2
R-3m
166
trigonal
-3m
9,382.805007
false
[CIF] data_LiNiIrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11616888 _cell_length_b 4.11616888 _cell_length_c 4.11616888 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiIrOs _chemical_formula_sum 'Li1 Ni1 Ir1 Os1' _cell_volume 49.31335585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.45528547 1.45528547 1.45528547 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 2.91057093 2.91057093 2.91057093 1 Os Os3 1 4.36585640 4.36585640 4.36585640 1 [/CIF]
IrLiNiOs
F-43m
216
cubic
-43m
15,088.339801
false
[CIF] data_YCr2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08473257 _cell_length_b 3.08473257 _cell_length_c 6.90031531 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.69117711 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCr2As _chemical_formula_sum 'Y1 Cr2 As1' _cell_volume 65.58805232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.29295990 1 Cr Cr1 1 2.12941233 0.00000000 6.81821453 1 Cr Cr2 1 0.00000000 0.00000000 5.62848452 1 Y Y3 1 2.12941233 0.00000000 3.51112932 1 [/CIF]
AsCr2Y
Cmm2
35
orthorhombic
mm2
6,780.579327
false
[CIF] data_ScRh2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94963321 _cell_length_b 4.94963321 _cell_length_c 4.94963321 _cell_angle_alpha 132.98419527 _cell_angle_beta 132.98419527 _cell_angle_gamma 68.67896927 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRh2Se _chemical_formula_sum 'Sc1 Rh2 Se1' _cell_volume 63.72080947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 -0.00000000 1.97428766 2.04348021 1 Rh Rh1 1 1.97428766 0.00000000 2.04348021 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 -0.00000000 0.00000000 4.08696041 1 [/CIF]
Rh2ScSe
I4/mmm
139
tetragonal
4/mmm
8,592.552782
false
[CIF] data_Cd2PdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07801115 _cell_length_b 3.86203234 _cell_length_c 6.18524062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2PdAu _chemical_formula_sum 'Cd2 Pd1 Au1' _cell_volume 73.52629716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 3.09262031 1 Cd Cd1 1 1.53900558 1.93101617 4.69845265 1 Cd Cd2 1 1.53900558 1.93101617 1.48678798 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCd2Pd
Pmmm
47
orthorhombic
mmm
11,929.234057
false
[CIF] data_BaCaV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35247510 _cell_length_b 4.35247510 _cell_length_c 5.01011267 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaV2 _chemical_formula_sum 'Ba1 Ca1 V2' _cell_volume 94.91177230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.17623755 2.17623755 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 2.17623755 2.50505634 1 V V3 1 2.17623755 0.00000000 2.50505634 1 [/CIF]
BaCaV2
P4/mmm
123
tetragonal
4/mmm
4,886.313084
false
[CIF] data_BeCoMoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13802482 _cell_length_b 4.13802482 _cell_length_c 4.13802482 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCoMoRu _chemical_formula_sum 'Be1 Co1 Mo1 Ru1' _cell_volume 50.10306285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 1.46301270 1.46301271 1.46301271 1 Mo Mo2 1 2.92602541 2.92602541 2.92602541 1 Ru Ru3 1 4.38903811 4.38903811 4.38903811 1 [/CIF]
BeCoMoRu
F-43m
216
cubic
-43m
8,781.937475
false
[CIF] data_B2P2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97170391 _cell_length_b 3.97170391 _cell_length_c 7.30940519 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2P2Pd _chemical_formula_sum 'B4 P4 Pd2' _cell_volume 115.30171476 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 1.98585196 1.98585196 0.00000000 1 B B2 1 1.98585196 0.00000000 4.47723939 1 B B3 1 0.00000000 1.98585196 2.83216580 1 P P4 1 0.00000000 0.00000000 3.65470259 1 P P5 1 1.98585196 1.98585196 3.65470259 1 P P6 1 1.98585196 0.00000000 6.45266710 1 P P7 1 0.00000000 1.98585196 0.85673809 1 Pd Pd8 1 1.98585196 0.00000000 1.78483753 1 Pd Pd9 1 0.00000000 1.98585196 5.52456766 1 [/CIF]
B4P4Pd2
P4/nmm
129
tetragonal
4/mmm
5,472.338855
false
[CIF] data_CrTeRu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14003441 _cell_length_b 5.14003441 _cell_length_c 5.14003441 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTeRu4 _chemical_formula_sum 'Cr1 Te1 Ru4' _cell_volume 96.02472730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 4.54817344 4.54817344 2.72093294 1 Ru Ru2 1 4.54817344 2.72093294 4.54817344 1 Ru Ru3 1 2.72093294 4.54817344 4.54817344 1 Ru Ru4 1 2.72093294 2.72093294 2.72093294 1 Te Te5 1 5.45182979 5.45182979 5.45182979 1 [/CIF]
CrRu4Te
F-43m
216
cubic
-43m
10,096.868811
false
[CIF] data_BeV2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75692809 _cell_length_b 3.75692809 _cell_length_c 4.22682350 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeV2Pb _chemical_formula_sum 'Be1 V2 Pb1' _cell_volume 59.65953695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 1.87846405 1.87846405 0.00000000 1 V V2 1 1.87846405 0.00000000 2.11341175 1 V V3 1 0.00000000 1.87846405 2.11341175 1 [/CIF]
BePbV2
P4/mmm
123
tetragonal
4/mmm
8,853.730746
false
[CIF] data_ScCu2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84763295 _cell_length_b 4.84763295 _cell_length_c 4.83265509 _cell_angle_alpha 99.07131416 _cell_angle_beta 99.07131416 _cell_angle_gamma 32.51411727 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCu2Re _chemical_formula_sum 'Sc1 Cu2 Re1' _cell_volume 60.21330383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.83381028 0.00000000 1.29901420 1 Cu Cu1 1 1.68012526 0.00000000 3.46802315 1 Re Re2 1 4.25696777 -0.00000000 2.38351867 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu2ReSc
C2/m
12
monoclinic
2/m
9,879.814581
false
[CIF] data_ScAlGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49716090 _cell_length_b 4.49716090 _cell_length_c 4.49716090 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAlGaRh _chemical_formula_sum 'Sc1 Al1 Ga1 Rh1' _cell_volume 64.31322398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 4.76995946 4.76995946 4.76995946 1 Rh Rh2 1 1.58998649 1.58998649 1.58998649 1 Sc Sc3 1 3.17997297 3.17997297 3.17997297 1 [/CIF]
AlGaRhSc
F-43m
216
cubic
-43m
6,314.584936
false
[CIF] data_CaW2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76956821 _cell_length_b 4.76956821 _cell_length_c 4.76956821 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaW2Au _chemical_formula_sum 'Ca1 W2 Au1' _cell_volume 76.72240245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.37259402 3.37259402 3.37259402 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 5.05889103 5.05889103 5.05889103 1 W W3 1 1.68629701 1.68629701 1.68629701 1 [/CIF]
AuCaW2
Fm-3m
225
cubic
m-3m
13,088.338468
false
[CIF] data_PtRh2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39173382 _cell_length_b 3.39173382 _cell_length_c 5.97426907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtRh2Pb _chemical_formula_sum 'Pt1 Rh2 Pb1' _cell_volume 68.72714486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 2.98713454 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 1.69586691 1.69586691 1.32939740 1 Rh Rh3 1 1.69586691 1.69586691 4.64487167 1 [/CIF]
PbPtRh2
P4/mmm
123
tetragonal
4/mmm
14,692.382548
false
[CIF] data_NbAlCdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53614682 _cell_length_b 4.53614682 _cell_length_c 4.53614682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlCdRu _chemical_formula_sum 'Nb1 Al1 Cd1 Ru1' _cell_volume 66.00036081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 4.81131026 4.81131026 4.81131026 1 Ru Ru2 1 3.20754017 3.20754018 3.20754018 1 Cd Cd3 1 1.60377009 1.60377009 1.60377009 1 [/CIF]
AlCdNbRu
F-43m
216
cubic
-43m
8,387.410404
false
[CIF] data_GaHgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02540362 _cell_length_b 3.02540362 _cell_length_c 6.73429316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaHgIr _chemical_formula_sum 'Ga1 Hg1 Ir1' _cell_volume 53.38131820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 6.52013267 1 Hg Hg1 1 1.51270181 0.87335880 2.27939351 1 Ir Ir2 1 -0.00000000 1.74671759 4.66906014 1 [/CIF]
GaHgIr
P3m1
156
trigonal
3m
14,387.976171
false
[CIF] data_MgCr2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76599371 _cell_length_b 8.76599371 _cell_length_c 8.76599371 _cell_angle_alpha 17.63052835 _cell_angle_beta 17.63052835 _cell_angle_gamma 17.63052835 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCr2Si _chemical_formula_sum 'Mg1 Cr2 Si1' _cell_volume 53.93635018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 19.59504313 1 Cr Cr1 1 -0.00000000 -0.00000000 6.28791944 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 -0.00000000 -0.00000000 12.94148128 1 [/CIF]
Cr2MgSi
R-3m
166
trigonal
-3m
4,814.556082
false
[CIF] data_CaCdAgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93187742 _cell_length_b 4.93187742 _cell_length_c 4.93187742 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCdAgW _chemical_formula_sum 'Ca1 Cd1 Ag1 W1' _cell_volume 84.82460081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.48736397 3.48736397 3.48736397 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 1.74368198 1.74368198 1.74368199 1 W W3 1 5.23104596 5.23104596 5.23104596 1 [/CIF]
AgCaCdW
F-43m
216
cubic
-43m
8,695.670794
false
[CIF] data_GaSiP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13792717 _cell_length_b 3.13792717 _cell_length_c 6.43493887 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSiP2 _chemical_formula_sum 'Ga1 Si1 P2' _cell_volume 63.36218494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 1.56896359 1.56896359 4.86925692 1 P P1 1 0.00000000 0.00000000 0.25231820 1 P P2 1 1.56896359 1.56896359 1.64498395 1 Si Si3 1 0.00000000 0.00000000 2.88584924 1 [/CIF]
GaP2Si
P4mm
99
tetragonal
4mm
4,186.74197
false
[CIF] data_Sc2SnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52423675 _cell_length_b 3.52423675 _cell_length_c 6.52682596 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnMo _chemical_formula_sum 'Sc2 Sn1 Mo1' _cell_volume 81.06477534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sc Sc1 1 1.76211838 1.76211838 1.48462982 1 Sc Sc2 1 1.76211838 1.76211838 5.04219614 1 Sn Sn3 1 0.00000000 0.00000000 3.26341298 1 [/CIF]
MoSc2Sn
P4/mmm
123
tetragonal
4/mmm
6,239.084924
false
[CIF] data_U2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69035095 _cell_length_b 3.69035095 _cell_length_c 5.77392200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2N3 _chemical_formula_sum 'U2 N3' _cell_volume 68.09839605 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 1.84517547 1.06531256 4.37126313 1 U U1 1 -0.00000000 2.13062511 1.40265887 1 N N2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 1.84517547 1.06531256 2.06773963 1 N N4 1 -0.00000000 2.13062511 3.70618238 1 [/CIF]
N3U2
P-3m1
164
trigonal
-3m
12,633.015544
false
[CIF] data_Ta2MnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94219668 _cell_length_b 4.94219668 _cell_length_c 4.94219668 _cell_angle_alpha 136.89303736 _cell_angle_beta 127.28739738 _cell_angle_gamma 70.37317106 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2MnAu _chemical_formula_sum 'Ta2 Mn1 Au1' _cell_volume 64.36205711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.03915768 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 2.19409762 2.16852738 1 Ta Ta3 1 1.81561253 0.00000000 1.87063030 1 [/CIF]
AuMnTa2
Immm
71
orthorhombic
mmm
15,836.030511
false
[CIF] data_KMnIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77416865 _cell_length_b 3.77416865 _cell_length_c 8.29843771 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMnIn2 _chemical_formula_sum 'K1 Mn1 In2' _cell_volume 118.20584288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.91952764 1 In In1 1 1.88708433 1.88708433 1.58255083 1 K K2 1 0.00000000 0.00000000 4.19273611 1 Mn Mn3 1 1.88708433 1.88708433 7.05127961 1 [/CIF]
In2KMn
P4mm
99
tetragonal
4mm
4,546.903609
false
[CIF] data_NaV2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41122038 _cell_length_b 4.41122038 _cell_length_c 4.41122038 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaV2Rh _chemical_formula_sum 'Na1 V2 Rh1' _cell_volume 60.69616732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 3.11920385 3.11920385 3.11920385 1 V V2 1 4.67880577 4.67880577 4.67880577 1 V V3 1 1.55960192 1.55960192 1.55960192 1 [/CIF]
NaRhV2
Fm-3m
225
cubic
m-3m
6,231.631686
false
[CIF] data_LiCdAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19852554 _cell_length_b 4.19852554 _cell_length_c 4.07708734 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdAg2 _chemical_formula_sum 'Li1 Cd1 Ag2' _cell_volume 71.86933292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 2.09926277 2.03854367 1 Ag Ag1 1 2.09926277 0.00000000 2.03854367 1 Cd Cd2 1 2.09926277 2.09926277 0.00000000 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2CdLi
P4/mmm
123
tetragonal
4/mmm
7,742.20876
false
[CIF] data_V4CrSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81207406 _cell_length_b 4.81207406 _cell_length_c 4.81207406 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4CrSi _chemical_formula_sum 'V4 Cr1 Si1' _cell_volume 78.79196119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.10397530 5.10397530 5.10397530 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 4.25618196 4.25618196 2.54911844 1 V V3 1 4.25618196 2.54911844 4.25618196 1 V V4 1 2.54911844 4.25618196 4.25618196 1 V V5 1 2.54911844 2.54911844 2.54911844 1 [/CIF]
CrSiV4
F-43m
216
cubic
-43m
5,982.082711
false
[CIF] data_Hf2GaSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59764631 _cell_length_b 5.59764631 _cell_length_c 5.01543479 _cell_angle_alpha 96.12373166 _cell_angle_beta 96.12373166 _cell_angle_gamma 32.60375454 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaSb _chemical_formula_sum 'Hf2 Ga1 Sb1' _cell_volume 84.15286212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 2.30041995 -0.00000000 4.05487788 1 Hf Hf1 1 10.20367929 0.00000000 4.69354502 1 Hf Hf2 1 7.93173517 0.00000000 1.51203493 1 Sb Sb3 1 5.03356777 -0.00000000 2.20044350 1 [/CIF]
GaHf2Sb
Cm
8
monoclinic
m
10,822.498667
false
[CIF] data_NaLiHgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67427322 _cell_length_b 4.67427322 _cell_length_c 4.67427322 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiHgOs _chemical_formula_sum 'Na1 Li1 Hg1 Os1' _cell_volume 72.21497814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.65260515 1.65260515 1.65260515 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 4.95781544 4.95781544 4.95781544 1 Os Os3 1 3.30521029 3.30521029 3.30521029 1 [/CIF]
HgLiNaOs
F-43m
216
cubic
-43m
9,674.905506
false
[CIF] data_ZnIn2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78829519 _cell_length_b 4.78829519 _cell_length_c 4.78829519 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIn2Pt _chemical_formula_sum 'Zn1 In2 Pt1' _cell_volume 77.62967190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 5.07875400 5.07875400 5.07875400 1 In In1 1 1.69291800 1.69291800 1.69291800 1 Pt Pt2 1 3.38583600 3.38583600 3.38583600 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2PtZn
Fm-3m
225
cubic
m-3m
10,483.49396
false
[CIF] data_TiGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39144799 _cell_length_b 5.39144799 _cell_length_c 3.99444960 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.14130225 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiGa _chemical_formula_sum 'Ti2 Ga2' _cell_volume 64.69002256 _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 Ga Ga0 1 1.56994797 -4.36888848 2.99583720 1 Ga Ga1 1 1.56994797 4.36888848 0.99861240 1 Ti Ti2 1 1.56994797 -1.70639479 2.99583720 1 Ti Ti3 1 1.56994797 1.70639479 0.99861240 1 [/CIF]
Ga2Ti2
Cmcm
63
orthorhombic
mmm
6,036.874965
false
[CIF] data_BaPRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18824292 _cell_length_b 3.18824292 _cell_length_c 7.53820254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPRu2 _chemical_formula_sum 'Ba1 P1 Ru2' _cell_volume 76.62502161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.59412146 1.59412146 3.80668336 1 P P1 1 0.00000000 0.00000000 6.29757489 1 Ru Ru2 1 1.59412146 1.59412146 7.36021962 1 Ru Ru3 1 0.00000000 0.00000000 1.38102848 1 [/CIF]
BaPRu2
P4mm
99
tetragonal
4mm
8,027.813164
false
[CIF] data_TiFeAgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28181752 _cell_length_b 4.28181752 _cell_length_c 4.28181752 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiFeAgP _chemical_formula_sum 'Ti1 Fe1 Ag1 P1' _cell_volume 55.50977506 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.02770221 3.02770221 3.02770221 1 Fe Fe1 1 1.51385110 1.51385110 1.51385110 1 P P2 1 -0.00000000 -0.00000000 0.00000000 1 Ag Ag3 1 4.54155331 4.54155331 4.54155331 1 [/CIF]
AgFePTi
F-43m
216
cubic
-43m
7,255.845105
false
[CIF] data_GdGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54598736 _cell_length_b 3.54598736 _cell_length_c 4.62173282 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdGa _chemical_formula_sum 'Gd1 Ga1' _cell_volume 50.32801858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Gd Gd1 1 1.77299366 1.02363839 2.31086641 1 [/CIF]
GaGd
P-6m2
187
hexagonal
-6m2
7,488.84995
false
[CIF] data_La4NbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19297654 _cell_length_b 6.19297654 _cell_length_c 6.19297654 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4NbPt _chemical_formula_sum 'La4 Nb1 Pt1' _cell_volume 167.95127592 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.28329994 3.28329994 5.47489148 1 La La1 1 3.28329994 5.47489148 3.28329994 1 La La2 1 5.47489148 3.28329994 3.28329994 1 La La3 1 5.47489148 5.47489148 5.47489148 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Pt Pt5 1 2.18954785 2.18954785 2.18954785 1 [/CIF]
La4NbPt
F-43m
216
cubic
-43m
8,340.818533
false
[CIF] data_TiInCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33220597 _cell_length_b 7.33220597 _cell_length_c 7.33220597 _cell_angle_alpha 155.78595823 _cell_angle_beta 155.78595823 _cell_angle_gamma 34.50879306 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInCl _chemical_formula_sum 'Ti1 In1 Cl1' _cell_volume 66.24023361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.69733042 1 In In1 1 0.00000000 -0.00000000 4.21774396 1 Ti Ti2 1 0.00000000 -0.00000000 9.08939790 1 [/CIF]
ClInTi
I4mm
107
tetragonal
4mm
4,967.009802
false
[CIF] data_TlTe4Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44542716 _cell_length_b 6.44542716 _cell_length_c 6.44542716 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlTe4Mo _chemical_formula_sum 'Tl1 Te4 Mo1' _cell_volume 189.33901604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 5.70367914 5.70367914 3.41153136 1 Te Te2 1 5.70367914 3.41153136 5.70367914 1 Te Te3 1 3.41153136 5.70367914 5.70367914 1 Te Te4 1 3.41153136 3.41153136 3.41153136 1 Tl Tl5 1 6.83640788 6.83640788 6.83640787 1 [/CIF]
MoTe4Tl
F-43m
216
cubic
-43m
7,110.372446
false
[CIF] data_LaHfMnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83303821 _cell_length_b 4.83303821 _cell_length_c 4.83303821 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfMnAu _chemical_formula_sum 'La1 Hf1 Mn1 Au1' _cell_volume 79.82624257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.70873705 1.70873705 1.70873705 1 Hf Hf1 1 5.12621114 5.12621114 5.12621114 1 La La2 1 3.41747409 3.41747409 3.41747409 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuHfLaMn
F-43m
216
cubic
-43m
11,842.534481
false
[CIF] data_SrTaTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99954561 _cell_length_b 4.99954561 _cell_length_c 6.57499603 _cell_angle_alpha 93.35431278 _cell_angle_beta 93.35431278 _cell_angle_gamma 34.86064016 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaTi2 _chemical_formula_sum 'Sr1 Ta1 Ti2' _cell_volume 93.75990170 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 4.57404170 -0.00000000 3.27118425 1 Ta Ta1 1 6.95496308 -0.00000000 1.09888079 1 Ti Ti2 1 9.52528408 -0.00000000 0.04038801 1 Ti Ti3 1 2.19076148 -0.00000000 5.43347749 1 [/CIF]
SrTaTi2
Cm
8
monoclinic
m
6,451.98526
false
[CIF] data_SrTcPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06659455 _cell_length_b 5.06659455 _cell_length_c 2.92323403 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTcPd2 _chemical_formula_sum 'Sr1 Tc1 Pd2' _cell_volume 75.04052936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.53329727 0.00000000 1.46161702 1 Pd Pd1 1 0.00000000 2.53329727 1.46161702 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 2.53329727 2.53329727 0.00000000 1 [/CIF]
Pd2SrTc
P4/mmm
123
tetragonal
4/mmm
8,837.400038
false
[CIF] data_CdNi4B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71668728 _cell_length_b 4.71668728 _cell_length_c 4.71668728 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdNi4B _chemical_formula_sum 'Cd1 Ni4 B1' _cell_volume 74.19869234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 1.66760078 1.66760078 1.66760078 1 Ni Ni2 1 2.49601204 2.49601204 4.17439108 1 Ni Ni3 1 2.49601204 4.17439108 2.49601204 1 Ni Ni4 1 4.17439108 2.49601204 2.49601204 1 Ni Ni5 1 4.17439108 4.17439108 4.17439108 1 [/CIF]
BCdNi4
F-43m
216
cubic
-43m
8,011.808035
false
[CIF] data_BeZnPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57924570 _cell_length_b 4.57924570 _cell_length_c 4.57924570 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnPtPb _chemical_formula_sum 'Be1 Zn1 Pt1 Pb1' _cell_volume 67.89954157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 4.85702354 4.85702354 4.85702354 1 Pt Pt2 1 1.61900785 1.61900785 1.61900785 1 Zn Zn3 1 3.23801569 3.23801569 3.23801569 1 [/CIF]
BePbPtZn
F-43m
216
cubic
-43m
11,657.507606
false
[CIF] data_ReSnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25318510 _cell_length_b 5.25318510 _cell_length_c 7.04964631 _cell_angle_alpha 111.82786204 _cell_angle_beta 111.82786204 _cell_angle_gamma 37.29257715 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSnTe2 _chemical_formula_sum 'Re1 Sn1 Te2' _cell_volume 108.41531184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 2.95440609 0.00000000 4.04497688 1 Sn Sn1 1 0.16390495 0.00000000 4.05672581 1 Te Te2 1 -2.51711282 0.00000000 6.14374555 1 Te Te3 1 7.41514003 0.00000000 1.96499092 1 [/CIF]
ReSnTe2
Cm
8
monoclinic
m
8,579.011069
false
[CIF] data_CaPt4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32886681 _cell_length_b 5.32886681 _cell_length_c 5.32886681 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPt4Rh _chemical_formula_sum 'Ca1 Pt4 Rh1' _cell_volume 107.00143446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 4.70665265 4.70665265 2.82950307 1 Pt Pt2 1 4.70665265 2.82950307 4.70665265 1 Pt Pt3 1 2.82950307 4.70665265 4.70665265 1 Pt Pt4 1 2.82950307 2.82950307 2.82950307 1 Rh Rh5 1 5.65211679 5.65211679 5.65211679 1 [/CIF]
CaPt4Rh
F-43m
216
cubic
-43m
14,328.855576
false
[CIF] data_TiSnAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85723765 _cell_length_b 4.85723765 _cell_length_c 4.85723765 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnAs2 _chemical_formula_sum 'Ti1 Sn1 As2' _cell_volume 81.03134736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.15187852 5.15187852 5.15187852 1 As As1 1 3.43458568 3.43458568 3.43458568 1 Sn Sn2 1 1.71729284 1.71729284 1.71729284 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2SnTi
F-43m
216
cubic
-43m
6,484.257274
false
[CIF] data_Na2TcOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67401908 _cell_length_b 4.67401908 _cell_length_c 4.67401908 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TcOs _chemical_formula_sum 'Na2 Tc1 Os1' _cell_volume 72.20320008 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.95754589 4.95754589 4.95754589 1 Na Na1 1 1.65251530 1.65251530 1.65251530 1 Os Os2 1 3.30503059 3.30503059 3.30503059 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Na2OsTc
Fm-3m
225
cubic
m-3m
7,707.03757
false
[CIF] data_MgBeZnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86730238 _cell_length_b 4.86730238 _cell_length_c 4.86730238 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBeZnBi _chemical_formula_sum 'Mg1 Be1 Zn1 Bi1' _cell_volume 81.53610948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 -0.00000000 0.00000000 1 Bi Bi1 1 5.16255378 5.16255378 5.16255378 1 Mg Mg2 1 1.72085126 1.72085126 1.72085126 1 Zn Zn3 1 3.44170252 3.44170252 3.44170252 1 [/CIF]
BeBiMgZn
F-43m
216
cubic
-43m
6,266.066018
false
[CIF] data_B2PW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93127675 _cell_length_b 5.93127675 _cell_length_c 3.10401271 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2PW2 _chemical_formula_sum 'B4 P2 W4' _cell_volume 109.19930336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 2.34426080 5.30989917 0.00000000 1 B B1 1 3.58701595 0.62137758 0.00000000 1 B B2 1 0.62137758 2.34426080 0.00000000 1 B B3 1 5.30989917 3.58701595 0.00000000 1 P P4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 2.96563838 2.96563838 0.00000000 1 W W6 1 1.09650529 4.06214366 1.55200636 1 W W7 1 4.83477146 1.86913309 1.55200636 1 W W8 1 1.86913309 1.09650529 1.55200636 1 W W9 1 4.06214366 4.83477146 1.55200636 1 [/CIF]
B4P2W4
P4/mbm
127
tetragonal
4/mmm
12,781.845673
false
[CIF] data_MgTa2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31099510 _cell_length_b 4.67103709 _cell_length_c 4.76581819 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTa2Se _chemical_formula_sum 'Mg1 Ta2 Se1' _cell_volume 73.70710002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.65549755 2.33551855 0.00000000 1 Ta Ta2 1 1.65549755 0.00000000 2.38290910 1 Ta Ta3 1 0.00000000 2.33551855 2.38290910 1 [/CIF]
MgSeTa2
Pmmm
47
orthorhombic
mmm
10,479.555078
false
[CIF] data_BeTlGaW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57323093 _cell_length_b 4.57323093 _cell_length_c 4.57323093 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTlGaW _chemical_formula_sum 'Be1 Tl1 Ga1 W1' _cell_volume 67.63233745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 4.85064390 4.85064390 4.85064390 1 Tl Tl2 1 1.61688130 1.61688130 1.61688130 1 W W3 1 3.23376260 3.23376260 3.23376260 1 [/CIF]
BeGaTlW
F-43m
216
cubic
-43m
11,464.971212
false
[CIF] data_Ca2CdBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68919552 _cell_length_b 5.68919552 _cell_length_c 5.68919552 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CdBi _chemical_formula_sum 'Ca2 Cd1 Bi1' _cell_volume 130.20797349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.03430310 6.03430310 6.03430309 1 Ca Ca1 1 2.01143436 2.01143436 2.01143436 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Cd Cd3 1 4.02286873 4.02286873 4.02286873 1 [/CIF]
BiCa2Cd
F-43m
216
cubic
-43m
5,120.924064
false
[CIF] data_V2MoCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26296489 _cell_length_b 5.26296489 _cell_length_c 5.26296489 _cell_angle_alpha 140.84289201 _cell_angle_beta 140.84289201 _cell_angle_gamma 56.57569562 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2MoCl _chemical_formula_sum 'V2 Mo1 Cl1' _cell_volume 57.65875628 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.76361391 -0.00000000 2.31722525 1 V V2 1 0.00000000 0.00000000 4.63445050 1 V V3 1 0.00000000 1.76361391 2.31722525 1 [/CIF]
ClMoV2
I-4m2
119
tetragonal
-42m
6,718.790814
false
[CIF] data_ScMnTcW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38008477 _cell_length_b 4.38008477 _cell_length_c 4.38008477 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMnTcW _chemical_formula_sum 'Sc1 Mn1 Tc1 W1' _cell_volume 59.41998639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.09718764 3.09718764 3.09718764 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 4.64578146 4.64578146 4.64578146 1 W W3 1 1.54859382 1.54859382 1.54859382 1 [/CIF]
MnScTcW
F-43m
216
cubic
-43m
10,693.18537
false
[CIF] data_LiBeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89357310 _cell_length_b 3.89357310 _cell_length_c 3.89357310 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeAs _chemical_formula_sum 'Li1 Be1 As1' _cell_volume 41.73784285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.12975791 4.12975791 4.12975791 1 Be Be1 1 1.37658597 1.37658597 1.37658597 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsBeLi
F-43m
216
cubic
-43m
3,615.451
false
[CIF] data_NbCdBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66161056 _cell_length_b 4.66161056 _cell_length_c 4.66161056 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCdBr _chemical_formula_sum 'Nb1 Cd1 Br1' _cell_volume 71.62967317 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 3.29625644 3.29625644 3.29625644 1 Nb Nb2 1 1.64812822 1.64812822 1.64812822 1 [/CIF]
BrCdNb
F-43m
216
cubic
-43m
6,612.081602
false
[CIF] data_TcIrPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70557077 _cell_length_b 4.70557077 _cell_length_c 3.44795533 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcIrPb2 _chemical_formula_sum 'Tc1 Ir1 Pb2' _cell_volume 76.34599341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.35278539 2.35278539 0.00000000 1 Pb Pb1 1 2.35278539 0.00000000 1.72397767 1 Pb Pb2 1 0.00000000 2.35278539 1.72397767 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrPb2Tc
P4/mmm
123
tetragonal
4/mmm
15,345.262083
false
[CIF] data_GePtPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44258963 _cell_length_b 3.44258963 _cell_length_c 8.03301463 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePtPb2 _chemical_formula_sum 'Ge1 Pt1 Pb2' _cell_volume 95.20265717 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 5.51822719 1 Pb Pb1 1 1.72129481 1.72129481 7.64696715 1 Pb Pb2 1 0.00000000 0.00000000 2.43560947 1 Pt Pt3 1 1.72129481 1.72129481 4.48173285 1 [/CIF]
GePb2Pt
P4mm
99
tetragonal
4mm
11,897.7502
false
[CIF] data_ZnCd2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.87874190 _cell_length_b 9.87874190 _cell_length_c 9.87874190 _cell_angle_alpha 16.87103139 _cell_angle_beta 16.87103139 _cell_angle_gamma 16.87103139 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCd2Re _chemical_formula_sum 'Zn1 Cd2 Re1' _cell_volume 70.82908253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 21.91373201 1 Cd Cd1 1 -0.00000000 -0.00000000 7.29422253 1 Re Re2 1 0.00000000 -0.00000000 14.60397727 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd2ReZn
R-3m
166
trigonal
-3m
11,169.080941
false
[CIF] data_CaMgCd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46068534 _cell_length_b 3.46068534 _cell_length_c 8.18210258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.29348140 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgCd2 _chemical_formula_sum 'Ca1 Mg1 Cd2' _cell_volume 97.96669705 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 4.09105129 1 Cd Cd1 1 2.41929679 0.00000000 6.33245655 1 Cd Cd2 1 2.41929679 0.00000000 1.84964603 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CaCd2Mg
Cmmm
65
orthorhombic
mmm
4,902.035235
false
[CIF] data_Mo2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53645155 _cell_length_b 4.53645155 _cell_length_c 5.53887427 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2Au _chemical_formula_sum 'Mo4 Au2' _cell_volume 98.71535076 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 -0.00000000 2.61912153 4.15415570 1 Au Au1 1 2.26822578 1.30956076 1.38471857 1 Mo Mo2 1 0.00000000 0.00000000 2.76943713 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 -0.00000000 2.61912153 1.38471857 1 Mo Mo5 1 2.26822578 1.30956076 4.15415570 1 [/CIF]
Au2Mo4
P6_3/mmc
194
hexagonal
6/mmm
13,083.301169
false
[CIF] data_NaHf2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82114626 _cell_length_b 4.82114626 _cell_length_c 4.82114626 _cell_angle_alpha 120.42797625 _cell_angle_beta 120.42797625 _cell_angle_gamma 89.26030814 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHf2W _chemical_formula_sum 'Na1 Hf2 W1' _cell_volume 78.71874673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 2.39496270 -0.00000000 1.71549983 1 Hf Hf1 1 -0.00000000 2.39496270 1.71549982 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 -0.00000000 3.43099965 1 [/CIF]
Hf2NaW
I4/mmm
139
tetragonal
4/mmm
11,893.74476
false
[CIF] data_MnAl2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83564398 _cell_length_b 2.83564398 _cell_length_c 7.31010712 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAl2Ag _chemical_formula_sum 'Mn1 Al2 Ag1' _cell_volume 58.77967061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 3.65505356 1 Al Al1 1 1.41782199 1.41782199 5.73189966 1 Al Al2 1 1.41782199 1.41782199 1.57820746 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgAl2Mn
P4/mmm
123
tetragonal
4/mmm
6,123.782665
false
[CIF] data_Sc2CdB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96713203 _cell_length_b 2.96713203 _cell_length_c 7.97059420 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CdB _chemical_formula_sum 'Sc2 Cd1 B1' _cell_volume 70.17209500 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.00000000 0.00000000 3.98529710 1 Sc Sc2 1 1.48356602 1.48356602 6.48401183 1 Sc Sc3 1 1.48356602 1.48356602 1.48658237 1 [/CIF]
BCdSc2
P4/mmm
123
tetragonal
4/mmm
5,043.559006
false
[CIF] data_InHgMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41899739 _cell_length_b 4.53563819 _cell_length_c 4.70968107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InHgMo2 _chemical_formula_sum 'In1 Hg1 Mo2' _cell_volume 73.03460272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 2.26781910 2.35484054 1 In In1 1 1.70949870 0.00000000 2.35484054 1 Mo Mo2 1 1.70949870 2.26781910 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgInMo2
Pmmm
47
orthorhombic
mmm
11,534.778477
false
[CIF] data_Co3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.58628288 _cell_length_b 9.58628288 _cell_length_c 9.58628288 _cell_angle_alpha 160.82414943 _cell_angle_beta 160.82414943 _cell_angle_gamma 27.24841609 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Ge4 _chemical_formula_sum 'Co3 Ge4' _cell_volume 95.00828987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 -0.00000000 13.09935766 1 Co Co2 1 0.00000000 -0.00000000 5.53372208 1 Ge Ge3 1 0.00000000 0.00000000 15.55482342 1 Ge Ge4 1 -0.00000000 0.00000000 3.07825632 1 Ge Ge5 1 0.00000000 0.00000000 10.62303515 1 Ge Ge6 1 0.00000000 -0.00000000 8.01004459 1 [/CIF]
Co3Ge4
I4/mmm
139
tetragonal
4/mmm
8,168.432988
false