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_NbAlCoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39425297 _cell_length_b 4.39425297 _cell_length_c 4.39425297 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlCoW _chemical_formula_sum 'Nb1 Al1 Co1 W1' _cell_volume 59.99846860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 4.66080911 4.66080911 4.66080911 1 Nb Nb2 1 1.55360304 1.55360304 1.55360304 1 W W3 1 3.10720607 3.10720607 3.10720607 1 [/CIF]
AlCoNbW
F-43m
216
cubic
-43m
10,037.138633
false
[CIF] data_Fe4P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03771278 _cell_length_b 4.03771278 _cell_length_c 4.03771278 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe4P _chemical_formula_sum 'Fe4 P1' _cell_volume 65.82733412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.01885639 2.01885639 2.01885639 1 Fe Fe1 1 0.00000000 2.01885639 0.00000000 1 Fe Fe2 1 0.00000000 0.00000000 2.01885639 1 Fe Fe3 1 2.01885639 0.00000000 0.00000000 1 P P4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe4P
Pm-3m
221
cubic
m-3m
6,416.269292
false
[CIF] data_HfCr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39461698 _cell_length_b 4.39461698 _cell_length_c 4.39461698 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCr2W _chemical_formula_sum 'Hf1 Cr2 W1' _cell_volume 60.01338053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.66119520 4.66119520 4.66119520 1 Cr Cr1 1 1.55373173 1.55373173 1.55373173 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.10746347 3.10746347 3.10746347 1 [/CIF]
Cr2HfW
Fm-3m
225
cubic
m-3m
12,903.741829
false
[CIF] data_NaZnAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79038124 _cell_length_b 2.79038124 _cell_length_c 10.30802834 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnAs2 _chemical_formula_sum 'Na1 Zn1 As2' _cell_volume 80.26065318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 9.89823803 1 As As1 1 1.39519062 1.39519062 2.86576578 1 Na Na2 1 0.00000000 0.00000000 5.26579371 1 Zn Zn3 1 1.39519062 1.39519062 7.74027333 1 [/CIF]
As2NaZn
P4mm
99
tetragonal
4mm
4,928.468909
false
[CIF] data_Hg5Mo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34709666 _cell_length_b 8.34709666 _cell_length_c 5.61420541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg5Mo4 _chemical_formula_sum 'Hg10 Mo8' _cell_volume 338.75819893 _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 Hg Hg0 1 2.46776036 0.00000000 4.21065406 1 Hg Hg1 1 -1.23388018 2.13714317 4.21065406 1 Hg Hg2 1 2.93966815 5.09165459 4.21065406 1 Hg Hg3 1 5.87933629 0.00000000 1.40355135 1 Hg Hg4 1 -2.93966815 5.09165459 1.40355135 1 Hg Hg5 1 1.23388018 2.13714317 1.40355135 1 Hg Hg6 1 -0.00000000 4.81919850 2.80710271 1 Hg Hg7 1 4.17354833 2.40959925 0.00000000 1 Hg Hg8 1 4.17354833 2.40959925 2.80710271 1 Hg Hg9 1 -0.00000000 4.81919850 0.00000000 1 Mo Mo10 1 0.00000000 0.00000000 2.80710271 1 Mo Mo11 1 0.00000000 0.00000000 0.00000000 1 Mo Mo12 1 5.28851293 0.00000000 4.21065406 1 Mo Mo13 1 -2.64425647 4.57998655 4.21065406 1 Mo Mo14 1 1.52929186 2.64881120 4.21065406 1 Mo Mo15 1 3.05858372 0.00000000 1.40355135 1 Mo Mo16 1 -1.52929186 2.64881120 1.40355135 1 Mo Mo17 1 2.64425647 4.57998655 1.40355135 1 [/CIF]
Hg10Mo8
P6_3/mcm
193
hexagonal
6/mmm
13,595.650112
false
[CIF] data_SrCaNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89662466 _cell_length_b 5.89662466 _cell_length_c 5.89662466 _cell_angle_alpha 138.61245286 _cell_angle_beta 138.61245286 _cell_angle_gamma 59.96628157 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaNi2 _chemical_formula_sum 'Sr1 Ca1 Ni2' _cell_volume 88.70375693 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 2.08370904 0.00000000 2.55374704 1 Ni Ni2 1 0.00000000 -0.00000000 5.10749407 1 Sr Sr3 1 0.00000000 2.08370904 2.55374704 1 [/CIF]
CaNi2Sr
I-4m2
119
tetragonal
-42m
4,588.000544
false
[CIF] data_TlV3Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36562090 _cell_length_b 4.36562090 _cell_length_c 4.36562090 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlV3Fe _chemical_formula_sum 'Tl1 V3 Fe1' _cell_volume 83.20282262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 2.18281045 2.18281045 2.18281045 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.00000000 2.18281045 0.00000000 1 V V3 1 0.00000000 0.00000000 2.18281045 1 V V4 1 2.18281045 0.00000000 0.00000000 1 [/CIF]
FeTlV3
Pm-3m
221
cubic
m-3m
8,243.59426
false
[CIF] data_KLi4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47714866 _cell_length_b 5.47714866 _cell_length_c 5.47714866 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLi4Ru _chemical_formula_sum 'K1 Li4 Ru1' _cell_volume 116.18460570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Li Li1 1 4.80294143 4.80294143 2.94291649 1 Li Li2 1 4.80294143 2.94291649 4.80294143 1 Li Li3 1 2.94291649 4.80294143 4.80294143 1 Li Li4 1 2.94291649 2.94291649 2.94291649 1 Ru Ru5 1 5.80939344 5.80939344 5.80939344 1 [/CIF]
KLi4Ru
F-43m
216
cubic
-43m
2,400.129888
false
[CIF] data_LiEu2Dy _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81848613 _cell_length_b 5.81848613 _cell_length_c 5.81848613 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiEu2Dy _chemical_formula_sum 'Li1 Eu2 Dy1' _cell_volume 139.28842022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.11429100 4.11429100 4.11429100 1 Eu Eu1 1 2.05714550 2.05714550 2.05714550 1 Eu Eu2 1 6.17143650 6.17143650 6.17143650 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
DyEu2Li
Fm-3m
225
cubic
m-3m
5,643.309876
false
[CIF] data_MnInBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31416516 _cell_length_b 5.31416516 _cell_length_c 5.31416516 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnInBi2 _chemical_formula_sum 'Mn1 In1 Bi2' _cell_volume 106.11826609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.63652333 5.63652333 5.63652333 1 Bi Bi1 1 1.87884111 1.87884111 1.87884111 1 In In2 1 3.75768222 3.75768222 3.75768222 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2InMn
Fm-3m
225
cubic
m-3m
9,196.595621
false
[CIF] data_MnTl2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90180980 _cell_length_b 4.32097808 _cell_length_c 6.03809370 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.94893635 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTl2Se _chemical_formula_sum 'Mn1 Tl2 Se1' _cell_volume 99.21129456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Se Se1 1 -0.67651580 0.00000000 2.94227297 1 Tl Tl2 1 1.09135996 2.16048904 4.44011829 1 Tl Tl3 1 1.45741823 2.16048904 1.44442765 1 [/CIF]
MnSeTl2
P2/m
10
monoclinic
2/m
9,082.794928
false
[CIF] data_Tl2CdMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59284468 _cell_length_b 5.59284468 _cell_length_c 5.59284468 _cell_angle_alpha 135.03691636 _cell_angle_beta 135.03691636 _cell_angle_gamma 65.47284521 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CdMo _chemical_formula_sum 'Tl2 Cd1 Mo1' _cell_volume 86.06846420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.70451741 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 2.13862427 -0.00000000 2.35225871 1 Tl Tl3 1 -0.00000000 2.13862427 2.35225871 1 [/CIF]
CdMoTl2
I4/mmm
139
tetragonal
4/mmm
11,906.580462
false
[CIF] data_BiOsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06518944 _cell_length_b 4.59626685 _cell_length_c 4.71955674 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiOsRu2 _chemical_formula_sum 'Bi1 Os1 Ru2' _cell_volume 66.49113821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.29813343 2.35977837 1 Os Os1 1 1.53259472 2.29813343 0.00000000 1 Ru Ru2 1 1.53259472 0.00000000 2.35977837 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiOsRu2
Pmmm
47
orthorhombic
mmm
15,018.02885
false
[CIF] data_Co2MoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59104861 _cell_length_b 3.59104861 _cell_length_c 3.67967375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2MoP _chemical_formula_sum 'Co2 Mo1 P1' _cell_volume 47.45171164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79552430 1.83983688 1 Co Co1 1 1.79552430 0.00000000 1.83983688 1 Mo Mo2 1 1.79552430 1.79552430 0.00000000 1 P P3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2MoP
P4/mmm
123
tetragonal
4/mmm
8,566.608071
false
[CIF] data_AlGeAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51154305 _cell_length_b 5.51154305 _cell_length_c 5.51154305 _cell_angle_alpha 143.56901378 _cell_angle_beta 131.07955662 _cell_angle_gamma 62.50449128 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGeAs2 _chemical_formula_sum 'Al1 Ge1 As2' _cell_volume 74.10250989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.16959861 1 As As1 1 1.72286308 -0.00000000 0.02504929 1 As As2 1 0.00000000 -0.00000000 2.26873937 1 Ge Ge3 1 1.72286308 -0.00000000 4.67192717 1 [/CIF]
AlAs2Ge
Imm2
44
orthorhombic
mm2
5,590.174271
false
[CIF] data_ScMnBiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59143084 _cell_length_b 4.59143084 _cell_length_c 4.59143084 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMnBiOs _chemical_formula_sum 'Sc1 Mn1 Bi1 Os1' _cell_volume 68.44301653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.24663188 3.24663188 3.24663188 1 Mn Mn1 1 1.62331594 1.62331594 1.62331594 1 Os Os2 1 4.86994782 4.86994782 4.86994782 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiMnOsSc
F-43m
216
cubic
-43m
12,109.084683
false
[CIF] data_LaGa2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69796369 _cell_length_b 4.69796369 _cell_length_c 4.51282924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGa2Pb _chemical_formula_sum 'La1 Ga2 Pb1' _cell_volume 99.60203514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.34898184 0.00000000 2.25641462 1 Ga Ga1 1 0.00000000 2.34898184 2.25641462 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 2.34898184 2.34898184 0.00000000 1 [/CIF]
Ga2LaPb
P4/mmm
123
tetragonal
4/mmm
8,094.987051
false
[CIF] data_Ta2NbGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06364498 _cell_length_b 5.06364498 _cell_length_c 5.03382250 _cell_angle_alpha 99.71563932 _cell_angle_beta 99.71563932 _cell_angle_gamma 33.97947523 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2NbGa _chemical_formula_sum 'Ta2 Nb1 Ga1' _cell_volume 71.00456473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.40866430 -0.00000000 2.47102602 1 Nb Nb1 1 7.13763729 -0.00000000 1.30592265 1 Ta Ta2 1 8.78308528 -0.00000000 4.94066815 1 Ta Ta3 1 1.66321126 0.00000000 3.66946104 1 [/CIF]
GaNbTa2
Cm
8
monoclinic
m
12,266.739324
false
[CIF] data_Be2ZnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78602099 _cell_length_b 7.78602099 _cell_length_c 7.78602099 _cell_angle_alpha 20.10591484 _cell_angle_beta 20.10591484 _cell_angle_gamma 20.10591484 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2ZnIr _chemical_formula_sum 'Be2 Zn1 Ir1' _cell_volume 48.79914240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 17.29560999 1 Be Be1 1 -0.00000000 0.00000000 5.58304349 1 Ir Ir2 1 -0.00000000 -0.00000000 11.43932674 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2IrZn
R-3m
166
trigonal
-3m
9,378.854212
false
[CIF] data_CaSc2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39379492 _cell_length_b 3.31749196 _cell_length_c 8.42668956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.58018378 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSc2Cu _chemical_formula_sum 'Ca1 Sc2 Cu1' _cell_volume 94.87028434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.34258167 0.00000000 4.62497845 1 Cu Cu1 1 1.62872510 1.65874598 6.66025804 1 Sc Sc2 1 -0.07954951 0.00000000 8.02560053 1 Sc Sc3 1 1.68251203 1.65874598 1.75480689 1 [/CIF]
CaCuSc2
Pm
6
monoclinic
m
3,387.507466
false
[CIF] data_Sr2MgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64763544 _cell_length_b 6.56859360 _cell_length_c 6.56859360 _cell_angle_alpha 40.94603866 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgPd _chemical_formula_sum 'Sr2 Mg1 Pd1' _cell_volume 131.41616404 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.40505879 1 Pd Pd1 1 2.32381772 0.00000000 3.75340839 1 Sr Sr2 1 0.00000000 -0.00000000 10.99253406 1 Sr Sr3 1 2.32381772 -0.00000000 7.47805310 1 [/CIF]
MgPdSr2
Amm2
38
orthorhombic
mm2
3,866.147155
false
[CIF] data_YbIn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93889026 _cell_length_b 4.93889026 _cell_length_c 4.93889026 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn2W _chemical_formula_sum 'Yb1 In2 W1' _cell_volume 85.18696196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74616140 1.74616140 1.74616140 1 In In1 1 5.23848419 5.23848419 5.23848419 1 W W2 1 3.49232279 3.49232279 3.49232279 1 Yb Yb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2WYb
Fm-3m
225
cubic
m-3m
11,433.157801
false
[CIF] data_ZrAsRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96983484 _cell_length_b 4.04999023 _cell_length_c 5.51068225 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.00182294 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAsRu2 _chemical_formula_sum 'Zr1 As1 Ru2' _cell_volume 64.58213325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 2.23043811 2.02499511 1.19132280 1 Ru Ru2 1 -0.50040789 2.02499511 4.17808158 1 Zr Zr3 1 0.86501511 0.00000000 2.68470219 1 [/CIF]
AsRu2Zr
P2/m
10
monoclinic
2/m
9,469.377917
false
[CIF] data_Li2SiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82189293 _cell_length_b 4.02391457 _cell_length_c 4.60968862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SiRh _chemical_formula_sum 'Li2 Si1 Rh1' _cell_volume 52.34327284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 4.28801800 1 Li Li1 1 1.41094647 2.01195728 3.78199921 1 Rh Rh2 1 1.41094647 0.00000000 1.94549636 1 Si Si3 1 0.00000000 2.01195728 1.50870799 1 [/CIF]
Li2RhSi
Pmm2
25
orthorhombic
mm2
4,596.162228
false
[CIF] data_Mn2NiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45724932 _cell_length_b 4.45724932 _cell_length_c 2.63795965 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.26278053 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2NiIr _chemical_formula_sum 'Mn2 Ni1 Ir1' _cell_volume 49.47446508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.58000971 -0.00000000 0.00000000 1 Mn Mn1 1 1.29000486 -1.81732093 1.31897983 1 Mn Mn2 1 1.29000485 1.81732092 1.31897983 1 Ni Ni3 1 0.00000000 -0.00000000 0.00000000 1 [/CIF]
IrMn2Ni
Cmmm
65
orthorhombic
mmm
12,109.278198
false
[CIF] data_MgTlZnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28794075 _cell_length_b 5.28794075 _cell_length_c 5.28794075 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTlZnBi _chemical_formula_sum 'Mg1 Tl1 Zn1 Bi1' _cell_volume 104.55498456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.73913876 3.73913876 3.73913876 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 5.60870814 5.60870814 5.60870814 1 Zn Zn3 1 1.86956938 1.86956938 1.86956938 1 [/CIF]
BiMgTlZn
F-43m
216
cubic
-43m
7,989.404066
false
[CIF] data_HfVRuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44675967 _cell_length_b 4.44675967 _cell_length_c 4.44675967 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfVRuRh _chemical_formula_sum 'Hf1 V1 Ru1 Rh1' _cell_volume 62.17502634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 1.57216696 1.57216696 1.57216696 1 Rh Rh1 1 4.71650088 4.71650088 4.71650088 1 Ru Ru2 1 3.14433392 3.14433392 3.14433392 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfRhRuV
F-43m
216
cubic
-43m
11,575.21432
false
[CIF] data_Si2OsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96655112 _cell_length_b 3.95923740 _cell_length_c 4.92745175 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2OsW _chemical_formula_sum 'Si2 Os1 W1' _cell_volume 57.87430120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1.97961870 2.46372588 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.48327556 0.00000000 2.46372588 1 W W3 1 1.48327556 1.97961870 0.00000000 1 [/CIF]
OsSi2W
Pmmm
47
orthorhombic
mmm
12,344.546263
false
[CIF] data_Mg2ScAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46851413 _cell_length_b 4.70238356 _cell_length_c 5.51266537 _cell_angle_alpha 90.00000000 _cell_angle_beta 107.36685109 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2ScAs _chemical_formula_sum 'Mg2 Sc1 As1' _cell_volume 85.81428298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.91152302 0.00000000 2.63068025 1 Mg Mg1 1 0.06391741 2.35119178 3.86149746 1 Mg Mg2 1 1.75912863 2.35119178 1.39986304 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsMg2Sc
P2/m
10
monoclinic
2/m
3,260.297542
false
[CIF] data_TaFe2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87859888 _cell_length_b 7.87859888 _cell_length_c 7.87859888 _cell_angle_alpha 20.46794687 _cell_angle_beta 20.46794687 _cell_angle_gamma 20.46794687 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaFe2P _chemical_formula_sum 'Ta1 Fe2 P1' _cell_volume 52.33837320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 -0.00000000 -0.00000000 6.06680869 1 Fe Fe1 1 -0.00000000 0.00000000 17.06624924 1 P P2 1 -0.00000000 -0.00000000 -0.00000000 1 Ta Ta3 1 -0.00000000 -0.00000000 11.56652896 1 [/CIF]
Fe2PTa
R-3m
166
trigonal
-3m
10,267.223473
false
[CIF] data_MgCdB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14778820 _cell_length_b 6.14778820 _cell_length_c 3.58024029 _cell_angle_alpha 96.70801904 _cell_angle_beta 96.70801904 _cell_angle_gamma 29.29334365 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCdB2 _chemical_formula_sum 'Mg1 Cd1 B2' _cell_volume 65.72338159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.40759683 0.00000000 0.53162299 1 B B1 1 7.60995757 0.00000000 0.48409670 1 Cd Cd2 1 5.45629189 -0.00000000 1.77928060 1 Mg Mg3 1 2.72179338 0.00000000 2.53607600 1 [/CIF]
B2CdMg
Cm
8
monoclinic
m
4,000.50071
false
[CIF] data_LiCr2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89418009 _cell_length_b 4.89418009 _cell_length_c 4.55865523 _cell_angle_alpha 116.20537825 _cell_angle_beta 116.20537825 _cell_angle_gamma 45.67816851 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr2Pb _chemical_formula_sum 'Li1 Cr2 Pb1' _cell_volume 68.56813748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.69787295 0.00000000 3.88187173 1 Cr Cr1 1 0.69403658 0.00000000 3.08697699 1 Li Li2 1 3.48652955 0.00000000 2.01083376 1 Pb Pb3 1 6.21313370 0.00000000 1.02348193 1 [/CIF]
Cr2LiPb
Cm
8
monoclinic
m
7,704.345289
false
[CIF] data_V2NiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00692684 _cell_length_b 5.00692684 _cell_length_c 5.00692684 _cell_angle_alpha 139.18675268 _cell_angle_beta 134.28992853 _cell_angle_gamma 62.92648042 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2NiSn _chemical_formula_sum 'V2 Ni1 Sn1' _cell_volume 57.99865343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.00000000 -0.00000000 4.27078449 1 V V2 1 0.00000000 1.94469493 2.18316746 1 V V3 1 1.74581725 -0.00000000 2.08761703 1 [/CIF]
NiSnV2
Immm
71
orthorhombic
mmm
7,996.35199
false
[CIF] data_CaGaGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23244244 _cell_length_b 4.23244244 _cell_length_c 17.42044113 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGaGe _chemical_formula_sum 'Ca4 Ga4 Ge4' _cell_volume 270.25385751 _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 Ca Ca0 1 0.00000000 0.00000000 8.71022057 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 0.00000000 0.00000000 13.06533085 1 Ca Ca3 1 0.00000000 0.00000000 4.35511028 1 Ga Ga4 1 2.11622122 1.22180089 11.37313968 1 Ga Ga5 1 0.00000000 2.44360178 2.66291912 1 Ga Ga6 1 0.00000000 2.44360178 6.04730145 1 Ga Ga7 1 2.11622122 1.22180089 14.75752201 1 Ge Ge8 1 2.11622122 1.22180089 1.91256358 1 Ge Ge9 1 0.00000000 2.44360178 10.62278414 1 Ge Ge10 1 0.00000000 2.44360178 15.50787755 1 Ge Ge11 1 2.11622122 1.22180089 6.79765699 1 [/CIF]
Ca4Ga4Ge4
P6_3/mmc
194
hexagonal
6/mmm
4,483.938331
false
[CIF] data_Sr6Ca2Fe7CoO24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77739900 _cell_length_b 7.77739900 _cell_length_c 7.78868300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00388975 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6Ca2Fe7CoO24 _chemical_formula_sum 'Sr6 Ca2 Fe7 Co1 O24' _cell_volume 471.12135210 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.77093660 -0.00000000 5.83264094 1 Sr Sr1 1 5.49926490 -2.72687463 5.83288239 1 Sr Sr2 1 5.49926490 -2.72650066 1.95550464 1 Sr Sr3 1 5.49926490 2.72687463 5.83288239 1 Sr Sr4 1 8.22759319 -0.00000000 5.83264094 1 Sr Sr5 1 5.49926490 2.72650066 1.95550464 1 Ca Ca6 1 2.77690880 0.00000000 1.95677420 1 Ca Ca7 1 8.22162099 -0.00000000 1.95677420 1 Fe Fe8 1 2.74963245 2.74981912 0.01144158 1 Fe Fe9 1 5.49926490 -0.00000000 0.01199457 1 Fe Fe10 1 2.74963245 2.74981912 3.88414611 1 Fe Fe11 1 0.00000000 0.00000000 0.01067050 1 Fe Fe12 1 2.74963245 -2.74981912 0.01144158 1 Fe Fe13 1 0.00000000 0.00000000 3.88287656 1 Fe Fe14 1 2.74963245 -2.74981912 3.88414611 1 Co Co15 1 5.49926490 -0.00000000 3.88430968 1 O O16 1 1.38783848 1.36735306 0.02535995 1 O O17 1 4.10748344 -1.36959141 0.02648152 1 O O18 1 1.38766251 1.36598915 3.86870894 1 O O19 1 4.14386658 -1.33268884 3.86552337 1 O O20 1 9.61069131 -1.36735306 0.02535995 1 O O21 1 6.89104635 1.36959141 0.02648152 1 O O22 1 9.61086729 -1.36598915 3.86870894 1 O O23 1 6.85466322 1.33268884 3.86552337 1 O O24 1 2.74963245 2.74981912 5.84382549 1 O O25 1 5.49926490 -0.00000000 5.84797686 1 O O26 1 2.74963245 2.74981912 1.94516906 1 O O27 1 5.49926490 -0.00000000 1.94696046 1 O O28 1 0.00000000 0.00000000 5.83448686 1 O O29 1 2.74963245 -2.74981912 5.84382549 1 O O30 1 0.00000000 0.00000000 1.95318361 1 O O31 1 2.74963245 -2.74981912 1.94516906 1 O O32 1 4.10748344 1.36959141 0.02648152 1 O O33 1 6.89104635 -1.36959141 0.02648152 1 O O34 1 4.14386658 1.33268884 3.86552337 1 O O35 1 6.85466322 -1.33268884 3.86552337 1 O O36 1 1.38783848 -1.36735306 0.02535995 1 O O37 1 9.61069131 1.36735306 0.02535995 1 O O38 1 1.38766251 -1.36598915 3.86870894 1 O O39 1 9.61086729 1.36598915 3.86870894 1 [/CIF]
Ca2CoFe7O24Sr6
Cmm2
35
orthorhombic
mm2
5,074.476774
false
[CIF] data_SrZn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53981028 _cell_length_b 5.53981028 _cell_length_c 4.27664158 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZn5 _chemical_formula_sum 'Sr1 Zn5' _cell_volume 113.66408753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 2.76990514 1.59920548 0.00000000 1 Zn Zn2 1 -0.00000000 3.19841096 0.00000000 1 Zn Zn3 1 -1.38495257 2.39880822 2.13832079 1 Zn Zn4 1 1.38495257 2.39880822 2.13832079 1 Zn Zn5 1 2.76990514 0.00000000 2.13832079 1 [/CIF]
SrZn5
P6/mmm
191
hexagonal
6/mmm
6,055.797118
false
[CIF] data_B2TeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19840744 _cell_length_b 3.23064244 _cell_length_c 5.92415767 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.73966983 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2TeSe _chemical_formula_sum 'B2 Te1 Se1' _cell_volume 78.37451482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.18451012 1.61532122 4.43221312 1 B B1 1 0.70749271 1.61532122 1.34610421 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 1.44600141 0.00000000 2.88915866 1 [/CIF]
B2SeTe
P2/m
10
monoclinic
2/m
4,834.545083
false
[CIF] data_TaZnSnMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61072283 _cell_length_b 4.61072283 _cell_length_c 4.61072283 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaZnSnMo _chemical_formula_sum 'Ta1 Zn1 Sn1 Mo1' _cell_volume 69.30938570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63013669 1.63013669 1.63013669 1 Sn Sn1 1 3.26027338 3.26027338 3.26027338 1 Ta Ta2 1 4.89041007 4.89041007 4.89041007 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoSnTaZn
F-43m
216
cubic
-43m
11,044.752188
false
[CIF] data_LaY3P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42549811 _cell_length_b 5.42549811 _cell_length_c 5.42549811 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY3P _chemical_formula_sum 'La1 Y3 P1' _cell_volume 159.70512373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 2.71274906 0.00000000 1 Y Y1 1 0.00000000 0.00000000 2.71274906 1 Y Y2 1 2.71274906 0.00000000 0.00000000 1 P P3 1 0.00000000 0.00000000 0.00000000 1 La La4 1 2.71274906 2.71274906 2.71274906 1 [/CIF]
LaPY3
Pm-3m
221
cubic
m-3m
4,539.528826
false
[CIF] data_ZrCoBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02417628 _cell_length_b 6.02417628 _cell_length_c 6.02417628 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCoBr4 _chemical_formula_sum 'Zr1 Co1 Br4' _cell_volume 154.58879710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.19344208 3.19344208 5.32602972 1 Br Br1 1 3.19344208 5.32602972 3.19344208 1 Br Br2 1 5.32602972 3.19344208 3.19344208 1 Br Br3 1 5.32602972 5.32602972 5.32602972 1 Co Co4 1 0.00000000 0.00000000 0.00000000 1 Zr Zr5 1 2.12986795 2.12986795 2.12986795 1 [/CIF]
Br4CoZr
F-43m
216
cubic
-43m
5,046.140195
false
[CIF] data_KCoB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13447560 _cell_length_b 4.13447560 _cell_length_c 4.13447560 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCoB2 _chemical_formula_sum 'K1 Co1 B2' _cell_volume 49.97425198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.38527360 4.38527360 4.38527360 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 1.46175787 1.46175787 1.46175787 1 K K3 1 2.92351573 2.92351573 2.92351573 1 [/CIF]
B2CoK
F-43m
216
cubic
-43m
3,975.840381
false
[CIF] data_LaReSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09135107 _cell_length_b 6.09135107 _cell_length_c 6.09135107 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaReSn4 _chemical_formula_sum 'La1 Re1 Sn4' _cell_volume 159.81807452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 2.15361782 2.15361782 2.15361782 1 Sn Sn2 1 3.23613627 3.23613627 5.37833503 1 Sn Sn3 1 3.23613627 5.37833503 3.23613627 1 Sn Sn4 1 5.37833503 3.23613627 3.23613627 1 Sn Sn5 1 5.37833503 5.37833503 5.37833503 1 [/CIF]
LaReSn4
F-43m
216
cubic
-43m
8,311.652683
false
[CIF] data_Ti3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97909428 _cell_length_b 9.66759876 _cell_length_c 5.99046230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Cd _chemical_formula_sum 'Ti12 Cd4' _cell_volume 288.35620849 _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 Cd Cd0 1 0.49470264 7.25069907 3.76923584 1 Cd Cd1 1 1.99484450 2.41689969 0.77400469 1 Cd Cd2 1 2.98424978 7.25069907 5.21645761 1 Cd Cd3 1 4.48439164 2.41689969 2.22122646 1 Ti Ti4 1 4.53018417 2.41689969 5.16619182 1 Ti Ti5 1 1.19749607 9.63057273 2.24635938 1 Ti Ti6 1 1.19749607 4.87082541 2.24635938 1 Ti Ti7 1 1.29205107 4.79677335 5.24159053 1 Ti Ti8 1 1.29205107 0.03702603 5.24159053 1 Ti Ti9 1 2.93845725 7.25069907 2.17096067 1 Ti Ti10 1 2.04063703 2.41689969 3.81950163 1 Ti Ti11 1 3.68704321 9.63057273 0.74887177 1 Ti Ti12 1 3.68704321 4.87082541 0.74887177 1 Ti Ti13 1 3.78159821 4.79677335 3.74410292 1 Ti Ti14 1 3.78159821 0.03702603 3.74410292 1 Ti Ti15 1 0.44891011 7.25069907 0.82427048 1 [/CIF]
Cd4Ti12
Pnma
62
orthorhombic
mmm
5,897.121893
false
[CIF] data_YCrP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68202938 _cell_length_b 3.68202938 _cell_length_c 6.21518018 _cell_angle_alpha 106.70705205 _cell_angle_beta 106.70705205 _cell_angle_gamma 61.05623703 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCrP2 _chemical_formula_sum 'Y1 Cr1 P2' _cell_volume 69.50894178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.04078280 0.00000000 5.66220440 1 P P1 1 4.23964096 0.00000000 4.83750691 1 P P2 1 4.27064685 -0.00000000 1.13074461 1 Y Y3 1 2.12139956 0.00000000 3.01661942 1 [/CIF]
CrP2Y
Cm
8
monoclinic
m
4,845.98769
false
[CIF] data_Zn2P2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10732408 _cell_length_b 6.10732408 _cell_length_c 6.10732408 _cell_angle_alpha 138.95221489 _cell_angle_beta 138.95221489 _cell_angle_gamma 59.44772218 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2P2Pb _chemical_formula_sum 'Zn2 P2 Pb1' _cell_volume 97.26665792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14121528 2.65187677 1 P P1 1 2.14121528 -0.00000000 2.65187677 1 Pb Pb2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 6.56605685 1 Zn Zn4 1 -0.00000000 0.00000000 4.04145023 1 [/CIF]
P2PbZn2
I4/mmm
139
tetragonal
4/mmm
6,827.232279
false
[CIF] data_SrAsOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91293840 _cell_length_b 4.83338721 _cell_length_c 5.30589380 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAsOs2 _chemical_formula_sum 'Sr1 As1 Os2' _cell_volume 74.70358472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 2.41669361 2.65294690 1 Os Os2 1 1.45646920 0.00000000 2.65294690 1 Sr Sr3 1 1.45646920 2.41669361 0.00000000 1 [/CIF]
AsOs2Sr
Pmmm
47
orthorhombic
mmm
12,070.04153
false
[CIF] data_Y2CuB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73327163 _cell_length_b 4.73327163 _cell_length_c 3.42605724 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CuB _chemical_formula_sum 'Y2 Cu1 B1' _cell_volume 76.75690786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 2.36663582 2.36663582 0.00000000 1 Y Y2 1 2.36663582 0.00000000 1.71302862 1 Y Y3 1 0.00000000 2.36663582 1.71302862 1 [/CIF]
BCuY2
P4/mmm
123
tetragonal
4/mmm
5,455.370931
false
[CIF] data_CoNiOsAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27380683 _cell_length_b 4.27380683 _cell_length_c 4.27380683 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoNiOsAu _chemical_formula_sum 'Co1 Ni1 Os1 Au1' _cell_volume 55.19880402 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51101890 1.51101890 1.51101890 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 4.53305669 4.53305669 4.53305669 1 Os Os3 1 3.02203779 3.02203779 3.02203779 1 [/CIF]
AuCoNiOs
F-43m
216
cubic
-43m
15,186.535296
false
[CIF] data_KSi2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07219248 _cell_length_b 5.07219248 _cell_length_c 5.07219248 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSi2Hg _chemical_formula_sum 'K1 Si2 Hg1' _cell_volume 92.27247695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.58658170 3.58658170 3.58658170 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.79329085 1.79329085 1.79329085 1 Si Si3 1 5.37987254 5.37987254 5.37987254 1 [/CIF]
HgKSi2
Fm-3m
225
cubic
m-3m
5,324.295414
false
[CIF] data_Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02927390 _cell_length_b 3.02927390 _cell_length_c 5.68126107 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd _chemical_formula_sum Cd2 _cell_volume 45.14945000 _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 -0.00000000 1.74895210 1.42031527 1 Cd Cd1 1 1.51463695 0.87447605 4.26094580 1 [/CIF]
Cd2
P6_3/mmc
194
hexagonal
6/mmm
8,268.665822
false
[CIF] data_HfBiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71408622 _cell_length_b 3.71408622 _cell_length_c 5.10757862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBiB _chemical_formula_sum 'Hf1 Bi1 B1' _cell_volume 61.01683198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.84335055 1 Bi Bi1 1 1.85704311 1.07216434 1.38243965 1 Hf Hf2 1 -0.00000000 2.14432868 3.98936698 1 [/CIF]
BBiHf
P3m1
156
trigonal
3m
10,839.006269
false
[CIF] data_LiTcNiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13207996 _cell_length_b 4.13207996 _cell_length_c 4.13207996 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTcNiRh _chemical_formula_sum 'Li1 Tc1 Ni1 Rh1' _cell_volume 49.88743248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 2.92182176 2.92182176 2.92182176 1 Rh Rh2 1 1.46091088 1.46091088 1.46091088 1 Tc Tc3 1 4.38273264 4.38273264 4.38273264 1 [/CIF]
LiNiRhTc
F-43m
216
cubic
-43m
8,902.135771
false
[CIF] data_Ge2MoW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.89118632 _cell_length_b 4.85018435 _cell_length_c 4.52139468 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2MoW _chemical_formula_sum 'Ge2 Mo1 W1' _cell_volume 63.40255284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.44559316 2.42509217 4.40219724 1 Ge Ge1 1 0.00000000 0.00000000 3.50786402 1 Mo Mo2 1 0.00000000 2.42509217 2.15019703 1 W W3 1 1.44559316 0.00000000 1.24322841 1 [/CIF]
Ge2MoW
Pmm2
25
orthorhombic
mm2
11,133.307619
false
[CIF] data_CdIClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.02625344 _cell_length_b 9.02625344 _cell_length_c 7.44836200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 131.59144265 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdIClO3 _chemical_formula_sum 'Cd4 I4 Cl4 O12' _cell_volume 453.85565827 _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 Cd Cd0 1 1.85034200 -1.68838904 5.58627150 1 Cd Cd1 1 1.85034200 1.68838904 1.86209050 1 Cd Cd2 1 5.55102600 1.68838904 1.86209050 1 Cd Cd3 1 5.55102600 -1.68838904 5.58627150 1 I I4 1 3.70068400 -1.58300983 2.07045098 1 I I5 1 3.70068400 1.58300983 5.37791102 1 I I6 1 3.70068400 -6.64974117 5.79463198 1 I I7 1 3.70068400 6.64974117 1.65373002 1 Cl Cl8 1 3.70068400 4.83700466 4.96906298 1 Cl Cl9 1 3.70068400 -4.83700466 2.47929902 1 Cl Cl10 1 3.70068400 3.39574634 1.24488198 1 Cl Cl11 1 3.70068400 -3.39574634 6.20348002 1 O O12 1 2.28337384 -1.60377283 3.24167611 1 O O13 1 2.28337384 1.60377283 4.20668589 1 O O14 1 5.98405784 1.60377283 6.96585711 1 O O15 1 5.98405784 -1.60377283 0.48250489 1 O O16 1 5.11799416 1.60377283 4.20668589 1 O O17 1 5.11799416 -1.60377283 3.24167611 1 O O18 1 1.41731016 -1.60377283 0.48250489 1 O O19 1 1.41731016 1.60377283 6.96585711 1 O O20 1 3.70068400 0.23473220 1.65521225 1 O O21 1 3.70068400 -0.23473220 5.79314975 1 O O22 1 3.70068400 7.99801880 5.37939325 1 O O23 1 3.70068400 -7.99801880 2.06896875 1 [/CIF]
Cd4Cl4I4O12
Cmce
64
orthorhombic
mmm
4,723.675073
false
[CIF] data_TaCuOsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37218172 _cell_length_b 4.37218172 _cell_length_c 4.37218172 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCuOsRh _chemical_formula_sum 'Ta1 Cu1 Os1 Rh1' _cell_volume 59.09892938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 4.63739901 4.63739901 4.63739901 1 Rh Rh2 1 1.54579967 1.54579967 1.54579967 1 Ta Ta3 1 3.09159934 3.09159934 3.09159934 1 [/CIF]
CuOsRhTa
F-43m
216
cubic
-43m
15,106.104259
false
[CIF] data_Cu2TcRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20288990 _cell_length_b 4.20288990 _cell_length_c 4.20288990 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2TcRh _chemical_formula_sum 'Cu2 Tc1 Rh1' _cell_volume 52.49634201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 4.45783793 4.45783793 4.45783793 1 Cu Cu1 1 1.48594598 1.48594598 1.48594598 1 Rh Rh2 1 2.97189195 2.97189195 2.97189195 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu2RhTc
Fm-3m
225
cubic
m-3m
10,403.723804
false
[CIF] data_BaBeZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48659063 _cell_length_b 6.48659063 _cell_length_c 6.48659063 _cell_angle_alpha 149.92984598 _cell_angle_beta 149.92984598 _cell_angle_gamma 43.04439100 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBeZn _chemical_formula_sum 'Ba1 Be1 Zn1' _cell_volume 68.34325193 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 12.03597464 1 Be Be1 1 -0.00000000 0.00000000 3.43773441 1 Zn Zn2 1 0.00000000 0.00000000 8.66355687 1 [/CIF]
BaBeZn
I4mm
107
tetragonal
4mm
5,144.187913
false
[CIF] data_CaYAlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32912598 _cell_length_b 5.32912598 _cell_length_c 5.32912598 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaYAlIn _chemical_formula_sum 'Ca1 Y1 Al1 In1' _cell_volume 107.01704722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 -0.00000000 0.00000000 1 Ca Ca1 1 5.65239168 5.65239168 5.65239168 1 In In2 1 1.88413056 1.88413056 1.88413056 1 Y Y3 1 3.76826112 3.76826112 3.76826112 1 [/CIF]
AlCaInY
F-43m
216
cubic
-43m
4,201.633357
false
[CIF] data_SrLaMg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75881708 _cell_length_b 5.75881708 _cell_length_c 4.06095974 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaMg2 _chemical_formula_sum 'Sr1 La1 Mg2' _cell_volume 134.67756389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87940854 2.87940854 0.00000000 1 Mg Mg1 1 2.87940854 0.00000000 2.03047987 1 Mg Mg2 1 0.00000000 2.87940854 2.03047987 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaMg2Sr
P4/mmm
123
tetragonal
4/mmm
3,392.348238
false
[CIF] data_InTe2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28101728 _cell_length_b 4.28101728 _cell_length_c 8.11521805 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.23579296 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTe2Cl _chemical_formula_sum 'In1 Te2 Cl1' _cell_volume 128.49552072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 4.05760902 1 Te Te2 1 2.13287532 -0.00000000 5.95405255 1 Te Te3 1 2.13287532 -0.00000000 2.16116550 1 [/CIF]
ClInTe2
Cmmm
65
orthorhombic
mmm
5,239.874761
false
[CIF] data_MgMnCdCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53326222 _cell_length_b 4.53326222 _cell_length_c 4.53326222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnCdCu _chemical_formula_sum 'Mg1 Mn1 Cd1 Cu1' _cell_volume 65.87452949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 4.80825069 4.80825069 4.80825069 1 Cu Cu1 1 3.20550046 3.20550046 3.20550046 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 1.60275023 1.60275023 1.60275023 1 [/CIF]
CdCuMgMn
F-43m
216
cubic
-43m
6,432.981727
false
[CIF] data_ZrBiPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14966467 _cell_length_b 5.14966467 _cell_length_c 5.14966467 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBiPb _chemical_formula_sum 'Zr1 Bi1 Pb1' _cell_volume 96.56546869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.46204421 5.46204421 5.46204421 1 Pb Pb1 1 3.64136281 3.64136281 3.64136281 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiPbZr
F-43m
216
cubic
-43m
8,725.322211
false
[CIF] data_LaIn2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35714823 _cell_length_b 5.35714823 _cell_length_c 5.35714823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn2Ge _chemical_formula_sum 'La1 In2 Ge1' _cell_volume 108.71412922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 1.89403792 1.89403792 1.89403792 1 In In2 1 5.68211376 5.68211376 5.68211376 1 La La3 1 3.78807584 3.78807584 3.78807584 1 [/CIF]
GeIn2La
Fm-3m
225
cubic
m-3m
6,738.765896
false
[CIF] data_Cs2PrPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42014140 _cell_length_b 6.42014140 _cell_length_c 6.42014140 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PrPb _chemical_formula_sum 'Cs2 Pr1 Pb1' _cell_volume 187.11938522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 6.80958828 6.80958828 6.80958828 1 Cs Cs1 1 2.26986276 2.26986276 2.26986276 1 Pb Pb2 1 4.53972552 4.53972552 4.53972552 1 Pr Pr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cs2PbPr
Fm-3m
225
cubic
m-3m
5,448.04987
false
[CIF] data_NaZr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80790408 _cell_length_b 4.80790408 _cell_length_c 3.52748538 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZr2W _chemical_formula_sum 'Na1 Zr2 W1' _cell_volume 81.54114619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 W W1 1 2.40395204 2.40395204 0.00000000 1 Zr Zr2 1 2.40395204 0.00000000 1.76374269 1 Zr Zr3 1 0.00000000 2.40395204 1.76374269 1 [/CIF]
NaWZr2
P4/mmm
123
tetragonal
4/mmm
7,927.432773
false
[CIF] data_La2ScZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60938570 _cell_length_b 3.60938570 _cell_length_c 8.55659301 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ScZn _chemical_formula_sum 'La2 Sc1 Zn1' _cell_volume 111.47242840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.19059698 1 La La1 1 1.80469285 1.80469285 2.35857310 1 Sc Sc2 1 0.00000000 0.00000000 4.73719104 1 Zn Zn3 1 1.80469285 1.80469285 6.10512141 1 [/CIF]
La2ScZn
P4mm
99
tetragonal
4mm
5,781.994889
false
[CIF] data_ReNiRh4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01510590 _cell_length_b 5.01510590 _cell_length_c 5.01510590 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReNiRh4 _chemical_formula_sum 'Re1 Ni1 Rh4' _cell_volume 89.19188169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 5.31932308 5.31932308 5.31932308 1 Rh Rh2 1 4.43517910 2.65725168 4.43517910 1 Rh Rh3 1 2.65725168 4.43517910 4.43517910 1 Rh Rh4 1 2.65725168 2.65725168 2.65725168 1 Rh Rh5 1 4.43517910 4.43517910 2.65725168 1 [/CIF]
NiReRh4
F-43m
216
cubic
-43m
12,222.873569
false
[CIF] data_CaY2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19743888 _cell_length_b 5.19743888 _cell_length_c 5.19743888 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaY2Tc _chemical_formula_sum 'Ca1 Y2 Tc1' _cell_volume 99.27803576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 3.67514428 3.67514428 3.67514428 1 Y Y2 1 1.83757214 1.83757214 1.83757214 1 Y Y3 1 5.51271642 5.51271642 5.51271642 1 [/CIF]
CaTcY2
Fm-3m
225
cubic
m-3m
5,298.774941
false
[CIF] data_MgCrSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80430530 _cell_length_b 4.80430530 _cell_length_c 4.80430530 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCrSnAu _chemical_formula_sum 'Mg1 Cr1 Sn1 Au1' _cell_volume 78.41096467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.39715686 3.39715686 3.39715686 1 Cr Cr1 1 5.09573529 5.09573529 5.09573529 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 1.69857843 1.69857843 1.69857843 1 [/CIF]
AuCrMgSn
F-43m
216
cubic
-43m
8,301.061406
false
[CIF] data_Ag2HgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48040333 _cell_length_b 3.62655516 _cell_length_c 6.67640316 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2HgCl _chemical_formula_sum 'Ag2 Hg1 Cl1' _cell_volume 84.26872383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74020166 1.81327758 4.89713724 1 Ag Ag1 1 1.74020166 1.81327758 1.77926592 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Hg Hg3 1 0.00000000 0.00000000 3.33820158 1 [/CIF]
Ag2ClHg
Pmmm
47
orthorhombic
mmm
8,902.441013
false
[CIF] data_MnVCrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13899880 _cell_length_b 4.13899880 _cell_length_c 4.13899880 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVCrTc _chemical_formula_sum 'Mn1 V1 Cr1 Tc1' _cell_volume 50.13845003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 2.92671412 2.92671412 2.92671412 1 Mn Mn1 1 4.39007118 4.39007118 4.39007118 1 Tc Tc2 1 1.46335706 1.46335706 1.46335706 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CrMnTcV
F-43m
216
cubic
-43m
8,504.377079
false
[CIF] data_SrAlCuPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82802410 _cell_length_b 4.82802410 _cell_length_c 4.82802410 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAlCuPd _chemical_formula_sum 'Sr1 Al1 Cu1 Pd1' _cell_volume 79.57804942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 3.41392858 3.41392858 3.41392858 1 Pd Pd2 1 5.12089287 5.12089287 5.12089287 1 Sr Sr3 1 1.70696429 1.70696429 1.70696429 1 [/CIF]
AlCuPdSr
F-43m
216
cubic
-43m
5,938.013288
false
[CIF] data_CoSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66658845 _cell_length_b 3.66658845 _cell_length_c 3.66658845 _cell_angle_alpha 52.91458102 _cell_angle_beta 52.91458102 _cell_angle_gamma 52.91458102 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSe _chemical_formula_sum 'Co1 Se1' _cell_volume 29.06533136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 -0.00000000 -0.00000000 4.71624692 1 [/CIF]
CoSe
R-3m
166
trigonal
-3m
7,878.01276
false
[CIF] data_Ga12Os17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18204446 _cell_length_b 8.18204446 _cell_length_c 8.18204446 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga12Os17 _chemical_formula_sum 'Ga12 Os17' _cell_volume 421.66117440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.88768870 2.76263611 -0.88768870 1 Ga Ga1 1 -0.88768870 2.76263611 0.88768870 1 Ga Ga2 1 3.83621687 1.96126946 3.83621687 1 Ga Ga3 1 0.88768870 6.68517503 0.88768870 1 Ga Ga4 1 2.76263611 0.88768870 -0.88768870 1 Ga Ga5 1 2.76263611 -0.88768870 0.88768870 1 Ga Ga6 1 6.68517503 0.88768870 0.88768870 1 Ga Ga7 1 1.96126946 3.83621687 3.83621687 1 Ga Ga8 1 0.88768870 0.88768870 6.68517503 1 Ga Ga9 1 3.83621687 3.83621687 1.96126946 1 Ga Ga10 1 0.88768870 -0.88768870 2.76263611 1 Ga Ga11 1 -0.88768870 0.88768870 2.76263611 1 Os Os12 1 -1.35784981 5.18027472 1.35784981 1 Os Os13 1 1.35784981 5.18027472 -1.35784981 1 Os Os14 1 1.35784981 4.26753642 1.35784981 1 Os Os15 1 3.36605576 -0.45636915 3.36605576 1 Os Os16 1 5.18027472 -1.35784981 1.35784981 1 Os Os17 1 5.18027472 1.35784981 -1.35784981 1 Os Os18 1 -0.45636915 3.36605576 3.36605576 1 Os Os19 1 4.26753642 1.35784981 1.35784981 1 Os Os20 1 3.36605576 3.36605576 -0.45636915 1 Os Os21 1 1.35784981 1.35784981 4.26753642 1 Os Os22 1 -1.35784981 1.35784981 5.18027472 1 Os Os23 1 1.35784981 -1.35784981 5.18027472 1 Os Os24 1 3.22343212 3.22343212 -3.22343212 1 Os Os25 1 -3.22343212 3.22343212 3.22343212 1 Os Os26 1 1.50047345 1.50047345 1.50047345 1 Os Os27 1 3.22343212 -3.22343212 3.22343212 1 Os Os28 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ga12Os17
I-43m
217
cubic
-43m
16,030.328347
false
[CIF] data_YZrIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35090750 _cell_length_b 5.35090750 _cell_length_c 3.77535975 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrIn2 _chemical_formula_sum 'Y1 Zr1 In2' _cell_volume 108.09689724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.67545375 0.00000000 1.88767987 1 In In1 1 0.00000000 2.67545375 1.88767987 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 2.67545375 2.67545375 0.00000000 1 [/CIF]
In2YZr
P4/mmm
123
tetragonal
4/mmm
6,294.650628
false
[CIF] data_ErH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43700475 _cell_length_b 3.43700475 _cell_length_c 3.43700475 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErH _chemical_formula_sum 'Er1 H1' _cell_volume 28.70948489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 2.43032937 2.43032937 2.43032937 1 H H1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ErH
Fm-3m
225
cubic
m-3m
9,733.35679
false
[CIF] data_CdCoBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06446175 _cell_length_b 5.06446175 _cell_length_c 5.06446175 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCoBi2 _chemical_formula_sum 'Cd1 Co1 Bi2' _cell_volume 91.85121166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.37167287 5.37167287 5.37167287 1 Bi Bi1 1 1.79055763 1.79055763 1.79055762 1 Cd Cd2 1 3.58111525 3.58111525 3.58111525 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2CdCo
Fm-3m
225
cubic
m-3m
10,653.794856
false
[CIF] data_AlZnFeHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49128567 _cell_length_b 4.49128567 _cell_length_c 4.49128567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnFeHg _chemical_formula_sum 'Al1 Zn1 Fe1 Hg1' _cell_volume 64.06149049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 3.17581855 3.17581855 3.17581855 1 Hg Hg2 1 1.58790928 1.58790928 1.58790927 1 Zn Zn3 1 4.76372783 4.76372783 4.76372783 1 [/CIF]
AlFeHgZn
F-43m
216
cubic
-43m
9,041.161456
false
[CIF] data_SnN3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30225208 _cell_length_b 4.30225208 _cell_length_c 4.30225208 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnN3Cl _chemical_formula_sum 'Sn1 N3 Cl1' _cell_volume 79.63198832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 2.15112604 0.00000000 2.15112604 1 N N1 1 2.15112604 2.15112604 0.00000000 1 N N2 1 0.00000000 2.15112604 2.15112604 1 Sn Sn3 1 2.15112604 2.15112604 2.15112604 1 Cl Cl4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ClN3Sn
Pm-3m
221
cubic
m-3m
4,090.940194
false
[CIF] data_Mg4Zn2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.14761539 _cell_length_b 13.14761539 _cell_length_c 13.14761539 _cell_angle_alpha 16.08969367 _cell_angle_beta 16.08969367 _cell_angle_gamma 16.08969367 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Zn2Se _chemical_formula_sum 'Mg4 Zn2 Se1' _cell_volume 152.16686114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.35753735 1 Mg Mg1 1 -0.00000000 0.00000000 33.56689702 1 Mg Mg2 1 -0.00000000 0.00000000 14.60189005 1 Mg Mg3 1 -0.00000000 0.00000000 24.32254432 1 Se Se4 1 0.00000000 0.00000000 0.00000000 1 Zn Zn5 1 0.00000000 -0.00000000 9.43276020 1 Zn Zn6 1 -0.00000000 -0.00000000 29.49167417 1 [/CIF]
Mg4SeZn2
R-3m
166
trigonal
-3m
3,349.519453
false
[CIF] data_AlV3Se2ClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64538360 _cell_length_b 8.02544892 _cell_length_c 9.93671335 _cell_angle_alpha 91.07818065 _cell_angle_beta 104.34206191 _cell_angle_gamma 90.47822201 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV3Se2ClO8 _chemical_formula_sum 'Al2 V6 Se4 Cl2 O16' _cell_volume 513.29322245 _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 -0.21782359 6.72719211 7.18811741 1 Al Al1 1 4.33479673 1.09044979 2.43667269 1 V V2 1 3.32269180 0.00000000 0.00000000 1 V V3 1 2.09197858 -0.10376374 4.81239505 1 V V4 1 0.00000000 0.00000000 0.00000000 1 V V5 1 4.50308385 6.20237551 2.39460928 1 V V6 1 -0.38611071 1.61526639 7.23018083 1 V V7 1 -1.23071322 -0.10376374 4.81239505 1 Se Se8 1 2.27601118 4.86474226 8.82790551 1 Se Se9 1 1.84096196 2.95289964 0.79688459 1 Se Se10 1 3.91389713 4.90667111 5.52664572 1 Se Se11 1 0.20307601 2.91097079 4.09814438 1 Cl Cl12 1 0.38219770 6.90341042 3.08597855 1 Cl Cl13 1 3.73477544 0.91423148 6.53881155 1 O O14 1 -0.78000991 -0.17575292 8.46965369 1 O O15 1 -0.16986118 2.95780505 8.77919955 1 O O16 1 4.29159968 4.73212988 3.87854151 1 O O17 1 0.97686684 6.07441181 8.37214668 1 O O18 1 1.53820516 1.87326315 4.01880926 1 O O19 1 5.46761101 1.75254897 3.63191945 1 O O20 1 4.89698305 7.99339482 1.15513641 1 O O21 1 3.64469203 5.86386217 8.88075109 1 O O22 1 -1.35063786 6.06509293 5.99287065 1 O O23 1 0.47228111 1.95377973 0.74403901 1 O O24 1 0.42380360 0.01695546 6.13662805 1 O O25 1 3.69316955 7.80068644 3.48816205 1 O O26 1 3.14010630 1.74323008 1.25264343 1 O O27 1 2.57876799 5.94437875 5.60598084 1 O O28 1 4.28683432 4.85983685 0.84559055 1 O O29 1 -0.17462654 3.08551202 5.74624859 1 [/CIF]
Al2Cl2O16Se4V6
P-1
2
triclinic
-1
3,242.666632
false
[CIF] data_TiBeCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03275416 _cell_length_b 4.03275416 _cell_length_c 4.03275416 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiBeCu _chemical_formula_sum 'Ti1 Be1 Cu1' _cell_volume 46.37567504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cu Cu1 1 2.85158781 2.85158781 2.85158781 1 Ti Ti2 1 1.42579390 1.42579390 1.42579391 1 [/CIF]
BeCuTi
F-43m
216
cubic
-43m
4,311.974309
false
[CIF] data_Fe2OsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56096116 _cell_length_b 4.56096116 _cell_length_c 3.09724481 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.75841617 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2OsPb _chemical_formula_sum 'Fe2 Os1 Pb1' _cell_volume 62.30438108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.39207977 -1.80629610 1.54862240 1 Fe Fe1 1 1.39207977 1.80629609 1.54862240 1 Os Os2 1 -0.00000000 -0.00000000 0.00000000 1 Pb Pb3 1 2.78415954 0.00000000 0.00000000 1 [/CIF]
Fe2OsPb
Cmmm
65
orthorhombic
mmm
13,569.08832
false
[CIF] data_SrMnSnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80942401 _cell_length_b 4.80942401 _cell_length_c 4.80942401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMnSnW _chemical_formula_sum 'Sr1 Mn1 Sn1 W1' _cell_volume 78.66185854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sn Sn1 1 5.10116450 5.10116449 5.10116449 1 Sr Sr2 1 1.70038816 1.70038816 1.70038816 1 W W3 1 3.40077633 3.40077633 3.40077633 1 [/CIF]
MnSnSrW
F-43m
216
cubic
-43m
9,396.158586
false
[CIF] data_TaP2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15868791 _cell_length_b 3.15868791 _cell_length_c 6.00656609 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaP2Pd _chemical_formula_sum 'Ta1 P2 Pd1' _cell_volume 59.92936779 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 1.57934395 1.57934395 4.38943374 1 P P1 1 1.57934395 1.57934395 1.61713235 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 3.00328305 1 [/CIF]
P2PdTa
P4/mmm
123
tetragonal
4/mmm
9,678.925314
false
[CIF] data_MgPPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66835992 _cell_length_b 3.66835992 _cell_length_c 7.49398776 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPPb2 _chemical_formula_sum 'Mg1 P1 Pb2' _cell_volume 100.84557787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.25120047 1 P P1 1 1.83417996 1.83417996 5.08356308 1 Pb Pb2 1 0.00000000 0.00000000 7.23822455 1 Pb Pb3 1 1.83417996 1.83417996 2.16198137 1 [/CIF]
MgPPb2
P4mm
99
tetragonal
4mm
7,733.803995
false
[CIF] data_YFeSiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55549992 _cell_length_b 4.55549992 _cell_length_c 4.55549992 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFeSiMo _chemical_formula_sum 'Y1 Fe1 Si1 Mo1' _cell_volume 66.84872564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 1.61061244 1.61061244 1.61061244 1 Mo Mo1 1 4.83183733 4.83183733 4.83183733 1 Fe Fe2 1 3.22122489 3.22122489 3.22122489 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeMoSiY
F-43m
216
cubic
-43m
6,676.968572
false
[CIF] data_H2RuC3(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09629018 _cell_length_b 10.09238500 _cell_length_c 12.37308325 _cell_angle_alpha 90.00000000 _cell_angle_beta 111.59029146 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2RuC3(ClO2)2 _chemical_formula_sum 'H8 Ru4 C12 Cl8 O16' _cell_volume 707.85623655 _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 C C0 1 -3.17738339 1.37299086 11.25001327 1 C C1 1 -2.28232251 2.88671055 9.12609875 1 C C2 1 1.41185996 1.64336263 9.03773964 1 C C3 1 -2.14489927 6.68955513 8.21972061 1 C C4 1 1.54928320 7.93290305 8.13136149 1 C C5 1 2.44434407 6.41918336 6.00744697 1 C C6 1 -0.90094023 3.67320164 5.49752653 1 C C7 1 -0.00587935 2.15948195 3.37361201 1 C C8 1 3.68830312 3.40282987 3.28525289 1 C C9 1 0.13154389 8.44902237 2.46723386 1 C C10 1 3.82572636 7.20567445 2.37887474 1 C C11 1 4.72078724 8.71939414 0.25496022 1 Cl Cl12 1 -3.28726381 7.26797121 11.39645559 1 Cl Cl13 1 1.40407293 4.71740268 8.97319720 1 Cl Cl14 1 -2.13711224 9.76359518 8.28426305 1 Cl Cl15 1 2.55422449 2.22177871 5.86100465 1 Cl Cl16 1 -1.01082065 7.87060629 5.64396885 1 Cl Cl17 1 3.68051609 0.32878982 3.22071045 1 Cl Cl18 1 0.13933092 5.37498232 2.53177630 1 Cl Cl19 1 4.83066766 2.82441379 0.10851790 1 H H20 1 -2.97607668 5.19398084 11.25004112 1 H H21 1 0.46106732 5.75686333 10.56841964 1 H H22 1 -1.19410663 0.71067083 6.68904060 1 H H23 1 2.24303736 0.14778834 6.00741913 1 H H24 1 -0.69963352 9.94459666 5.49755437 1 H H25 1 2.73751048 9.38171417 4.81593289 1 H H26 1 1.08233653 4.33552167 0.93655385 1 H H27 1 4.51948053 4.89840416 0.25493238 1 O O28 1 -0.04063968 5.84040355 11.42638866 1 O O29 1 -0.18549474 9.62604395 11.14342292 1 O O30 1 -1.58111491 5.97049541 8.91780708 1 O O31 1 0.62547745 7.95959357 8.81820875 1 O O32 1 -1.35851677 2.91340107 8.43925149 1 O O33 1 0.84807560 0.92430291 8.33965317 1 O O34 1 -0.54754458 4.57985145 6.11403733 1 O O35 1 -0.69239963 0.79421105 5.83107158 1 O O36 1 2.23580348 9.29817395 5.67390191 1 O O37 1 2.09094843 5.51253355 5.39093617 1 O O38 1 0.69532825 9.16808209 3.16532033 1 O O39 1 2.90192062 7.17898393 3.06572200 1 O O40 1 0.91792640 2.13279143 2.68676474 1 O O41 1 3.12451876 4.12188959 2.58716642 1 O O42 1 1.72889858 0.46634105 0.36155058 1 O O43 1 1.58404353 4.25198145 0.07858484 1 Ru Ru44 1 -3.83260663 2.83605172 10.22126489 1 Ru Ru45 1 3.09956731 7.88224422 7.03619535 1 Ru Ru46 1 -1.55616346 2.21014078 4.46877814 1 Ru Ru47 1 5.37601048 7.25633328 1.28370861 1 [/CIF]
C12H8Cl8O16Ru4
P2_1/c
14
monoclinic
2/m
2,571.276568
true
[CIF] data_TlCdPd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38564230 _cell_length_b 5.38564230 _cell_length_c 5.38564230 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCdPd4 _chemical_formula_sum 'Tl1 Cd1 Pd4' _cell_volume 110.45808706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 2.85496507 4.76148331 4.76148331 1 Pd Pd2 1 4.76148331 4.76148331 2.85496507 1 Pd Pd3 1 4.76148331 2.85496507 4.76148331 1 Pd Pd4 1 2.85496507 2.85496507 2.85496507 1 Tl Tl5 1 5.71233629 5.71233629 5.71233628 1 [/CIF]
CdPd4Tl
F-43m
216
cubic
-43m
11,161.768358
false
[CIF] data_CuBiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73659685 _cell_length_b 3.73659685 _cell_length_c 7.16384350 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBiSb2 _chemical_formula_sum 'Cu1 Bi1 Sb2' _cell_volume 100.02270065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.58192175 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 1.86829843 1.86829843 1.54439908 1 Sb Sb3 1 1.86829843 1.86829843 5.61944442 1 [/CIF]
BiCuSb2
P4/mmm
123
tetragonal
4/mmm
8,567.207262
false
[CIF] data_SrGa2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76431463 _cell_length_b 4.76431463 _cell_length_c 4.76431463 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGa2Co _chemical_formula_sum 'Sr1 Ga2 Co1' _cell_volume 76.46915715 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.68443959 1.68443959 1.68443959 1 Ga Ga2 1 5.05331877 5.05331877 5.05331877 1 Sr Sr3 1 3.36887918 3.36887918 3.36887918 1 [/CIF]
CoGa2Sr
Fm-3m
225
cubic
m-3m
6,210.514853
false
[CIF] data_CsBi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92379358 _cell_length_b 5.92379358 _cell_length_c 5.92379358 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBi2Pb _chemical_formula_sum 'Cs1 Bi2 Pb1' _cell_volume 146.98897195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 2.09437731 2.09437731 2.09437731 1 Bi Bi1 1 6.28313192 6.28313192 6.28313192 1 Cs Cs2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 4.18875461 4.18875461 4.18875461 1 [/CIF]
Bi2CsPb
Fm-3m
225
cubic
m-3m
8,563.898432
false
[CIF] data_CoH8(BrO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12238787 _cell_length_b 7.59581800 _cell_length_c 8.65241365 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.27818018 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH8(BrO2)2 _chemical_formula_sum 'Co2 H16 Br4 O8' _cell_volume 377.43765068 _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 -1.49937007 3.79790900 4.05807281 1 H H2 1 0.76877692 2.26590847 4.03078632 1 H H3 1 3.85424089 6.06381747 0.02728648 1 H H4 1 2.35487082 5.32990953 4.08535929 1 H H5 1 -0.73059315 1.53200053 8.08885913 1 H H6 1 0.31025847 2.41331291 5.51456383 1 H H7 1 1.31401920 6.21122191 6.65965459 1 H H8 1 2.81338927 5.18250509 2.60158178 1 H H9 1 1.80962853 1.38459609 1.45649103 1 H H10 1 4.95163710 3.25849958 1.35731984 1 H H11 1 -0.32861930 7.05640858 2.70075296 1 H H12 1 -1.82798937 4.33731842 6.75882577 1 H H13 1 3.45226704 0.53940942 5.41539265 1 H H14 1 -0.05668002 4.31931633 1.74415969 1 H H15 1 4.67969782 0.52140733 2.31391311 1 H H16 1 -1.55605008 7.07441067 5.80223250 1 H H17 1 3.18032776 3.27650167 6.37198592 1 Br Br18 1 0.11789419 5.84801268 4.67333346 1 Br Br19 1 1.50638348 2.05010368 7.50088496 1 Br Br20 1 1.61726426 5.54571432 0.61526065 1 Br Br21 1 3.00575355 1.74780532 3.44281216 1 O O22 1 -0.03310443 2.40175208 4.58911221 1 O O23 1 1.65738210 6.19966108 7.58510620 1 O O24 1 3.15675217 5.19406592 3.52703340 1 O O25 1 1.46626564 1.39615692 0.53103941 1 O O26 1 5.29577936 3.81329053 2.09881902 1 O O27 1 -0.67276156 0.01538153 1.95925378 1 O O28 1 -2.17213163 3.78252747 6.01732659 1 O O29 1 3.79640930 7.58043647 6.15689183 1 [/CIF]
Br4Co2H16O8
P2_1/c
14
monoclinic
2/m
2,558.77284
false
[CIF] data_TaCoSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11928254 _cell_length_b 4.11928254 _cell_length_c 4.11928254 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCoSe _chemical_formula_sum 'Ta1 Co1 Se1' _cell_volume 49.42534921 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 4.36915893 4.36915893 4.36915893 1 Ta Ta2 1 1.45638631 1.45638631 1.45638631 1 [/CIF]
CoSeTa
F-43m
216
cubic
-43m
10,712.075273
false
[CIF] data_K4MnBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.04483988 _cell_length_b 9.04483988 _cell_length_c 9.04483988 _cell_angle_alpha 89.69809962 _cell_angle_beta 89.69809962 _cell_angle_gamma 89.69809962 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4MnBr6 _chemical_formula_sum 'K8 Mn2 Br12' _cell_volume 739.91976011 _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 Br Br0 1 -0.78525895 -2.08159891 9.44225561 1 Br Br1 1 1.41008806 -1.72085365 6.30619713 1 Br Br2 1 1.41008806 -5.64474501 6.81751349 1 Br Br3 1 -2.19534701 -0.36074526 6.30619713 1 Br Br4 1 -5.59353661 1.60120042 6.81751349 1 Br Br5 1 -4.18344855 -4.04354459 8.93093925 1 Br Br6 1 4.18344855 4.04354459 6.81751349 1 Br Br7 1 5.59353661 -1.60120042 8.93093925 1 Br Br8 1 2.19534701 0.36074526 9.44225561 1 Br Br9 1 -1.41008806 5.64474501 8.93093925 1 Br Br10 1 -1.41008806 1.72085365 9.44225561 1 Br Br11 1 0.78525895 2.08159891 6.30619713 1 K K12 1 -2.42457675 3.16610855 6.56185531 1 K K13 1 0.00000000 0.00000000 3.93711319 1 K K14 1 -3.95421881 -0.51669078 9.18659743 1 K K15 1 -1.52964206 -3.68279933 6.56185531 1 K K16 1 1.52964206 3.68279933 9.18659743 1 K K17 1 3.95421881 0.51669078 6.56185531 1 K K18 1 0.00000000 -0.00000000 11.81133956 1 K K19 1 2.42457675 -3.16610855 9.18659743 1 Mn Mn20 1 -0.00000000 0.00000000 7.87422637 1 Mn Mn21 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
Br12K8Mn2
R-3c
167
trigonal
-3m
3,100.406651
false
[CIF] data_La2MnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.27003468 _cell_length_b 10.27003468 _cell_length_c 10.27003468 _cell_angle_alpha 19.69935821 _cell_angle_beta 19.69935821 _cell_angle_gamma 19.69935821 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MnSn _chemical_formula_sum 'La2 Mn1 Sn1' _cell_volume 107.64172431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 22.50208331 1 La La1 1 0.00000000 0.00000000 7.70097981 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 15.10153156 1 [/CIF]
La2MnSn
R-3m
166
trigonal
-3m
6,964.44883
false
[CIF] data_Ba3LiLa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23547880 _cell_length_b 6.23547880 _cell_length_c 6.23547880 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LiLa _chemical_formula_sum 'Ba3 Li1 La1' _cell_volume 242.44287254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 0.00000000 3.11773940 0.00000000 1 Ba Ba2 1 0.00000000 0.00000000 3.11773940 1 Ba Ba3 1 3.11773940 0.00000000 0.00000000 1 La La4 1 3.11773940 3.11773940 3.11773940 1 [/CIF]
Ba3LaLi
Pm-3m
221
cubic
m-3m
3,820.670398
false
[CIF] data_K4Ru(NO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28262562 _cell_length_b 8.28262562 _cell_length_c 8.28262562 _cell_angle_alpha 52.18143820 _cell_angle_beta 52.18143820 _cell_angle_gamma 52.18143820 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Ru(NO2)6 _chemical_formula_sum 'K4 Ru1 N6 O12' _cell_volume 327.96422845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 17.38029924 1 K K1 1 0.00000000 -0.00000000 13.14883868 1 K K2 1 -0.00000000 0.00000000 8.25654609 1 K K3 1 -0.00000000 -0.00000000 4.02508553 1 N N4 1 -0.04685820 2.55291139 15.47585837 1 N N5 1 -2.18745702 -1.31703609 15.47585837 1 N N6 1 -2.23431522 1.23587530 5.92952640 1 N N7 1 2.23431522 -1.23587530 15.47585837 1 N N8 1 2.18745702 1.31703609 5.92952640 1 N N9 1 0.04685820 -2.55291139 5.92952640 1 O O10 1 -1.82425408 -0.11487128 15.33290472 1 O O11 1 -2.74881085 -0.33110499 12.12816764 1 O O12 1 -1.66115076 2.21498754 9.27721713 1 O O13 1 0.81264560 1.63728602 15.33290472 1 O O14 1 1.08766010 2.54609252 12.12816764 1 O O15 1 -1.01160848 1.52241474 6.07248005 1 O O16 1 1.01160848 -1.52241474 15.33290472 1 O O17 1 -1.08766010 -2.54609252 9.27721713 1 O O18 1 -0.81264560 -1.63728602 6.07248005 1 O O19 1 1.66115076 -2.21498754 12.12816764 1 O O20 1 2.74881085 0.33110499 9.27721713 1 O O21 1 1.82425408 0.11487128 6.07248005 1 Ru Ru22 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
K4N6O12Ru
R-3
148
trigonal
-3
2,701.182529
false
[CIF] data_LiTmTl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13886883 _cell_length_b 5.13886883 _cell_length_c 5.13886883 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTmTl2 _chemical_formula_sum 'Li1 Tm1 Tl2' _cell_volume 95.95941692 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 1.81686450 1.81686450 1.81686450 1 Tl Tl2 1 5.45059350 5.45059350 5.45059350 1 Tm Tm3 1 3.63372900 3.63372900 3.63372900 1 [/CIF]
LiTl2Tm
Fm-3m
225
cubic
m-3m
10,116.991084
false
[CIF] data_NiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88234601 _cell_length_b 3.88234601 _cell_length_c 3.88234601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiS3 _chemical_formula_sum 'Ni1 S3' _cell_volume 58.51708940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 S S1 1 1.94117301 1.94117301 0.00000000 1 S S2 1 1.94117301 0.00000000 1.94117301 1 S S3 1 0.00000000 1.94117301 1.94117301 1 [/CIF]
NiS3
Pm-3m
221
cubic
m-3m
4,395.267123
false