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_ZnAgTeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86091049 _cell_length_b 4.86091049 _cell_length_c 4.86091049 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAgTeS _chemical_formula_sum 'Zn1 Ag1 Te1 S1' _cell_volume 81.21530393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.43718277 3.43718277 3.43718277 1 S S1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 1.71859139 1.71859139 1.71859139 1 Zn Zn3 1 5.15577416 5.15577416 5.15577416 1 [/CIF]
AgSTeZn
F-43m
216
cubic
-43m
6,806.788224
false
[CIF] data_Sc3SnBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33328010 _cell_length_b 5.33328010 _cell_length_c 5.33328010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3SnBi _chemical_formula_sum 'Sc3 Sn1 Bi1' _cell_volume 151.69916117 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 2.66664005 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 2.66664005 1 Sc Sc2 1 2.66664005 0.00000000 0.00000000 1 Bi Bi3 1 2.66664005 2.66664005 2.66664005 1 Sn Sn4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiSc3Sn
Pm-3m
221
cubic
m-3m
5,063.283472
false
[CIF] data_SrLaCrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93039751 _cell_length_b 4.93039751 _cell_length_c 4.93039751 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaCrOs _chemical_formula_sum 'Sr1 La1 Cr1 Os1' _cell_volume 84.74826328 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 5.22947627 5.22947627 5.22947627 1 Os Os2 1 1.74315876 1.74315876 1.74315875 1 Sr Sr3 1 3.48631751 3.48631751 3.48631751 1 [/CIF]
CrLaOsSr
F-43m
216
cubic
-43m
9,184.616467
false
[CIF] data_SrCoGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06813939 _cell_length_b 4.06813939 _cell_length_c 4.71104045 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCoGe _chemical_formula_sum 'Sr1 Co1 Ge1' _cell_volume 67.52103892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 2.03406970 1.17437069 0.00000000 1 Sr Sr2 1 0.00000000 2.34874137 2.35552022 1 [/CIF]
CoGeSr
P-6m2
187
hexagonal
-6m2
5,390.599269
false
[CIF] data_NaAgCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15861526 _cell_length_b 5.15861526 _cell_length_c 5.15861526 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAgCl3 _chemical_formula_sum 'Na1 Ag1 Cl3' _cell_volume 137.27751708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 1 2.57930763 2.57930763 2.57930763 1 Cl Cl2 1 0.00000000 2.57930763 0.00000000 1 Cl Cl3 1 0.00000000 0.00000000 2.57930763 1 Cl Cl4 1 2.57930763 0.00000000 0.00000000 1 [/CIF]
AgCl3Na
Pm-3m
221
cubic
m-3m
2,869.428681
false
[CIF] data_TlNiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31783117 _cell_length_b 3.44779151 _cell_length_c 9.94515293 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNiTe2 _chemical_formula_sum 'Tl1 Ni1 Te2' _cell_volume 113.76449533 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.10404078 1 Te Te1 1 1.65891558 1.72389576 9.00345744 1 Te Te2 1 0.00000000 0.00000000 2.64115405 1 Tl Tl3 1 1.65891558 1.72389576 5.11423005 1 [/CIF]
NiTe2Tl
Pmm2
25
orthorhombic
mm2
7,564.91474
false
[CIF] data_V5Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61053904 _cell_length_b 4.61053904 _cell_length_c 4.56852009 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5Pt _chemical_formula_sum 'V5 Pt1' _cell_volume 84.10263014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.77522463 1.34272845 2.28426004 1 V V2 1 -1.53004489 2.65011548 2.28426004 1 V V3 1 3.06008977 0.00000000 2.28426004 1 V V4 1 2.30526952 1.33094798 0.00000000 1 V V5 1 -0.00000000 2.66189595 0.00000000 1 [/CIF]
PtV5
P-62m
189
hexagonal
-6m2
8,880.772884
false
[CIF] data_Mn2FeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34217341 _cell_length_b 8.34217341 _cell_length_c 8.34217341 _cell_angle_alpha 17.68597179 _cell_angle_beta 17.68597179 _cell_angle_gamma 17.68597179 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2FeRu _chemical_formula_sum 'Mn2 Fe1 Ru1' _cell_volume 46.77108447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 -0.00000000 -0.00000000 -0.00000000 1 Mn Mn1 1 -0.00000000 0.00000000 6.24331464 1 Mn Mn2 1 -0.00000000 -0.00000000 18.38576436 1 Ru Ru3 1 -0.00000000 -0.00000000 12.31453950 1 [/CIF]
FeMn2Ru
R-3m
166
trigonal
-3m
9,472.028136
false
[CIF] data_NaRuCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38252283 _cell_length_b 6.38252283 _cell_length_c 6.38252283 _cell_angle_alpha 152.16480316 _cell_angle_beta 152.16480316 _cell_angle_gamma 39.77268381 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaRuCl _chemical_formula_sum 'Na1 Ru1 Cl1' _cell_volume 56.57965173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.08309141 1 Na Na1 1 0.00000000 -0.00000000 4.14174947 1 Ru Ru2 1 0.00000000 -0.00000000 7.77901540 1 [/CIF]
ClNaRu
I4mm
107
tetragonal
4mm
4,681.491966
false
[CIF] data_SbAs4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49674374 _cell_length_b 5.49674374 _cell_length_c 5.49674374 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbAs4Os _chemical_formula_sum 'Sb1 As4 Os1' _cell_volume 117.43606012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 4.86013129 4.86013129 2.91343825 1 As As1 1 4.86013129 2.91343825 4.86013129 1 As As2 1 2.91343825 4.86013129 4.86013129 1 As As3 1 2.91343825 2.91343825 2.91343825 1 Os Os4 1 5.83017716 5.83017716 5.83017716 1 Sb Sb5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As4OsSb
F-43m
216
cubic
-43m
8,649.068755
false
[CIF] data_CaHf2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20846770 _cell_length_b 5.20846770 _cell_length_c 3.27304678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaHf2 _chemical_formula_sum 'Ca1 Hf2' _cell_volume 76.89583097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 3.00711023 1.63652339 1 Hf Hf2 1 2.60423385 1.50355511 1.63652339 1 [/CIF]
CaHf2
P6/mmm
191
hexagonal
6/mmm
8,574.331176
false
[CIF] data_Tc2RhSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61746106 _cell_length_b 5.61746106 _cell_length_c 5.61746106 _cell_angle_alpha 135.26755043 _cell_angle_beta 135.26755043 _cell_angle_gamma 65.11476968 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2RhSe2 _chemical_formula_sum 'Tc2 Rh1 Se2' _cell_volume 86.53644671 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 0.00000000 0.00000000 5.97634661 1 Se Se2 1 -0.00000000 0.00000000 3.49303995 1 Tc Tc3 1 0.00000000 2.13758606 2.36734664 1 Tc Tc4 1 2.13758606 -0.00000000 2.36734664 1 [/CIF]
RhSe2Tc2
I4/mmm
139
tetragonal
4/mmm
8,800.755974
false
[CIF] data_MgTaHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25731970 _cell_length_b 5.25731970 _cell_length_c 3.00201526 _cell_angle_alpha 90.78834045 _cell_angle_beta 90.78834045 _cell_angle_gamma 106.23213535 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTaHg2 _chemical_formula_sum 'Mg1 Ta1 Hg2' _cell_volume 79.64541189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 1.54330235 2.10254148 1.50061319 1 Hg Hg1 1 1.54330235 -2.10254148 1.50061319 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 3.15542195 -0.00000000 0.00000000 1 [/CIF]
Hg2MgTa
C2/m
12
monoclinic
2/m
12,643.609527
false
[CIF] data_Al2MoPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29877924 _cell_length_b 3.29877924 _cell_length_c 7.33012685 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2MoPb _chemical_formula_sum 'Al2 Mo1 Pb1' _cell_volume 79.76603337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.64938962 1.64938962 6.02675238 1 Al Al1 1 1.64938962 1.64938962 1.30337447 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 3.66506343 1 [/CIF]
Al2MoPb
P4/mmm
123
tetragonal
4/mmm
7,434.45294
false
[CIF] data_YGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89288826 _cell_length_b 5.89288826 _cell_length_c 8.69451605 _cell_angle_alpha 122.72090458 _cell_angle_beta 122.72090458 _cell_angle_gamma 35.46765454 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGa _chemical_formula_sum 'Y3 Ga3' _cell_volume 144.24589630 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 10.39712132 0.00000000 0.15308112 1 Ga Ga1 1 6.11528111 0.00000000 2.12369021 1 Ga Ga2 1 3.76296986 -0.00000000 5.20655307 1 Y Y3 1 0.75917522 -0.00000000 4.86877538 1 Y Y4 1 9.13494121 0.00000000 2.91883166 1 Y Y5 1 2.17159971 0.00000000 0.23968455 1 [/CIF]
Ga3Y3
Cm
8
monoclinic
m
5,478.340998
false
[CIF] data_TiSb2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30325163 _cell_length_b 3.79579799 _cell_length_c 6.66285129 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.40287393 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSb2Pt _chemical_formula_sum 'Ti1 Sb2 Pt1' _cell_volume 81.89298636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 -0.65864454 0.00000000 3.26566750 1 Sb Sb1 1 0.25409335 1.89789900 4.97467732 1 Sb Sb2 1 1.73186920 1.89789900 1.55665768 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtSb2Ti
P2/m
10
monoclinic
2/m
9,864.142659
false
[CIF] data_Na2CaOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24051803 _cell_length_b 5.24051803 _cell_length_c 6.53233985 _cell_angle_alpha 93.85506432 _cell_angle_beta 93.85506432 _cell_angle_gamma 30.89315049 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CaOs _chemical_formula_sum 'Na2 Ca1 Os1' _cell_volume 91.88544031 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.56214257 0.00000000 1.96727918 1 Na Na1 1 9.62143125 0.00000000 6.40218697 1 Na Na2 1 2.08852087 0.00000000 4.83385395 1 Os Os3 1 4.84492277 0.00000000 3.08775313 1 [/CIF]
CaNa2Os
Cm
8
monoclinic
m
4,993.024464
false
[CIF] data_LiBAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43989932 _cell_length_b 4.43989932 _cell_length_c 4.43989932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBAs2 _chemical_formula_sum 'Li1 B1 As2' _cell_volume 61.88770383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.56974146 1.56974146 1.56974146 1 As As1 1 3.13948292 3.13948292 3.13948292 1 B B2 1 4.70922438 4.70922438 4.70922438 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2BLi
F-43m
216
cubic
-43m
4,496.828284
false
[CIF] data_NbTlO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19132265 _cell_length_b 4.19132265 _cell_length_c 4.19132265 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTlO3 _chemical_formula_sum 'Nb1 Tl1 O3' _cell_volume 73.62974272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.09566132 2.09566132 2.09566132 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 2.09566132 0.00000000 2.09566132 1 O O3 1 2.09566132 2.09566132 0.00000000 1 O O4 1 0.00000000 2.09566132 2.09566132 1 [/CIF]
NbO3Tl
Pm-3m
221
cubic
m-3m
7,787.12505
false
[CIF] data_Li2CaB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18492477 _cell_length_b 3.18492477 _cell_length_c 7.12110224 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CaB _chemical_formula_sum 'Li2 Ca1 B1' _cell_volume 72.23465087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 3.17275391 1 Ca Ca1 1 1.59246238 1.59246238 4.83262986 1 Li Li2 1 0.00000000 0.00000000 0.56667538 1 Li Li3 1 1.59246238 1.59246238 2.10959428 1 [/CIF]
BCaLi2
P4mm
99
tetragonal
4mm
1,488.96374
false
[CIF] data_Cr2SnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07707047 _cell_length_b 3.07707047 _cell_length_c 6.17494227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2SnIr _chemical_formula_sum 'Cr2 Sn1 Ir1' _cell_volume 58.46659292 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 1.53853523 1.53853523 0.24448338 1 Cr Cr1 1 0.00000000 0.00000000 1.33580433 1 Ir Ir2 1 1.53853523 1.53853523 2.98421338 1 Sn Sn3 1 0.00000000 0.00000000 4.69791238 1 [/CIF]
Cr2IrSn
P4mm
99
tetragonal
4mm
11,784.328565
false
[CIF] data_DyCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41209110 _cell_length_b 5.41209110 _cell_length_c 5.41209110 _cell_angle_alpha 133.08027204 _cell_angle_beta 102.23009470 _cell_angle_gamma 96.03520485 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCu2 _chemical_formula_sum 'Dy2 Cu4' _cell_volume 106.00100887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 2.15458900 1.69874350 -0.30055292 1 Dy Dy1 1 -0.00000000 1.69874350 3.92071292 1 Cu Cu2 1 2.15458900 0.33894689 2.42247351 1 Cu Cu3 1 -0.00000000 3.05854011 1.19768649 1 Cu Cu4 1 0.00000000 0.33894689 1.19768649 1 Cu Cu5 1 2.15458900 3.05854011 2.42247351 1 [/CIF]
Cu4Dy2
Imma
74
orthorhombic
mmm
9,073.099106
false
[CIF] data_BaZrTaBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88190910 _cell_length_b 4.88190910 _cell_length_c 4.88190910 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZrTaBe _chemical_formula_sum 'Ba1 Zr1 Ta1 Be1' _cell_volume 82.27238141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.45203103 3.45203103 3.45203103 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 5.17804655 5.17804655 5.17804655 1 Zr Zr3 1 1.72601552 1.72601552 1.72601552 1 [/CIF]
BaBeTaZr
F-43m
216
cubic
-43m
8,446.98982
false
[CIF] data_VMoIrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43720191 _cell_length_b 4.43720191 _cell_length_c 4.43720191 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VMoIrAu _chemical_formula_sum 'V1 Mo1 Ir1 Au1' _cell_volume 61.77497466 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 4.70636334 4.70636334 4.70636334 1 Ir Ir1 1 3.13757556 3.13757556 3.13757556 1 Mo Mo2 1 1.56878778 1.56878778 1.56878778 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuIrMoV
F-43m
216
cubic
-43m
14,410.207451
false
[CIF] data_SrCuNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82852299 _cell_length_b 4.82852299 _cell_length_c 4.82852299 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCuNiSn _chemical_formula_sum 'Sr1 Cu1 Ni1 Sn1' _cell_volume 79.60272098 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.41428135 3.41428135 3.41428135 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 5.12142203 5.12142203 5.12142203 1 Sr Sr3 1 1.70714067 1.70714067 1.70714068 1 [/CIF]
CuNiSnSr
F-43m
216
cubic
-43m
6,854.066269
false
[CIF] data_HfAs3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10690874 _cell_length_b 5.10690874 _cell_length_c 5.10690874 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfAs3Au _chemical_formula_sum 'Hf1 As3 Au1' _cell_volume 133.19081959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.00000000 2.55345437 0.00000000 1 As As2 1 0.00000000 0.00000000 2.55345437 1 As As3 1 2.55345437 0.00000000 0.00000000 1 Au Au4 1 2.55345437 2.55345437 2.55345437 1 [/CIF]
As3AuHf
Pm-3m
221
cubic
m-3m
7,483.18116
false
[CIF] data_BaSeCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47012903 _cell_length_b 5.47012903 _cell_length_c 5.47012903 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSeCl2 _chemical_formula_sum 'Ba1 Se1 Cl2' _cell_volume 115.73846382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 5.80194800 5.80194800 5.80194800 1 Cl Cl1 1 1.93398267 1.93398267 1.93398267 1 Cl Cl2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 3.86796533 3.86796533 3.86796533 1 [/CIF]
BaCl2Se
F-43m
216
cubic
-43m
4,120.455555
false
[CIF] data_Al12Fe17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84490143 _cell_length_b 7.84490143 _cell_length_c 7.84490143 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al12Fe17 _chemical_formula_sum 'Al12 Fe17' _cell_volume 371.65551518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.65523017 -1.87838141 3.65523017 1 Al Al1 1 0.87402578 2.65087454 0.87402578 1 Al Al2 1 -0.87402578 6.40763736 0.87402578 1 Al Al3 1 0.87402578 6.40763736 -0.87402578 1 Al Al4 1 -0.87402578 0.87402578 6.40763736 1 Al Al5 1 0.87402578 -0.87402578 6.40763736 1 Al Al6 1 0.87402578 0.87402578 2.65087454 1 Al Al7 1 3.65523017 3.65523017 -1.87838141 1 Al Al8 1 6.40763736 0.87402578 -0.87402578 1 Al Al9 1 6.40763736 -0.87402578 0.87402578 1 Al Al10 1 -1.87838141 3.65523017 3.65523017 1 Al Al11 1 2.65087454 0.87402578 0.87402578 1 Fe Fe12 1 1.21977569 4.97784963 1.21977569 1 Fe Fe13 1 3.30948026 0.44859368 3.30948026 1 Fe Fe14 1 1.21977569 4.08066227 -1.21977569 1 Fe Fe15 1 -1.21977569 4.08066227 1.21977569 1 Fe Fe16 1 1.21977569 -1.21977569 4.08066227 1 Fe Fe17 1 -1.21977569 1.21977569 4.08066227 1 Fe Fe18 1 3.30948026 3.30948026 0.44859368 1 Fe Fe19 1 1.21977569 1.21977569 4.97784963 1 Fe Fe20 1 4.08066227 -1.21977569 1.21977569 1 Fe Fe21 1 4.08066227 1.21977569 -1.21977569 1 Fe Fe22 1 4.97784963 1.21977569 1.21977569 1 Fe Fe23 1 0.44859368 3.30948026 3.30948026 1 Fe Fe24 1 1.65765310 -1.65765310 1.65765310 1 Fe Fe25 1 2.87160285 2.87160285 2.87160285 1 Fe Fe26 1 1.65765310 1.65765310 -1.65765310 1 Fe Fe27 1 -1.65765310 1.65765310 1.65765310 1 Fe Fe28 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al12Fe17
I-43m
217
cubic
-43m
5,688.344103
false
[CIF] data_RePPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42760159 _cell_length_b 5.42760159 _cell_length_c 5.42760159 _cell_angle_alpha 131.95979449 _cell_angle_beta 131.95979449 _cell_angle_gamma 70.29253453 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePPb2 _chemical_formula_sum 'Re1 P1 Pb2' _cell_volume 86.65242733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 2.20934400 -0.00000000 2.21903454 1 Pb Pb2 1 0.00000000 2.20934400 2.21903454 1 Re Re3 1 0.00000000 -0.00000000 4.43806908 1 [/CIF]
PPb2Re
I4/mmm
139
tetragonal
4/mmm
12,103.117723
false
[CIF] data_LaGa2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92123176 _cell_length_b 5.92123176 _cell_length_c 5.92123176 _cell_angle_alpha 134.95596477 _cell_angle_beta 134.95596477 _cell_angle_gamma 65.59862799 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGa2Bi _chemical_formula_sum 'La1 Ga2 Bi1' _cell_volume 102.41329877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.26805933 2.48861404 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 2.26805933 -0.00000000 2.48861404 1 La La3 1 0.00000000 0.00000000 4.97722807 1 [/CIF]
BiGa2La
I-4m2
119
tetragonal
-42m
7,901.645765
false
[CIF] data_Y2SnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51639134 _cell_length_b 5.87767078 _cell_length_c 5.87767078 _cell_angle_alpha 38.40257437 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2SnOs _chemical_formula_sum 'Y2 Sn1 Os1' _cell_volume 96.92183667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 2.25819567 -0.00000000 3.30232294 1 Sn Sn1 1 0.00000000 -0.00000000 4.93336554 1 Y Y2 1 2.25819567 -0.00000000 0.29469929 1 Y Y3 1 0.00000000 0.00000000 8.10647219 1 [/CIF]
OsSnY2
Amm2
38
orthorhombic
mm2
8,339.442114
false
[CIF] data_NaCaMgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32671431 _cell_length_b 5.32671431 _cell_length_c 5.32671431 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaMgSn _chemical_formula_sum 'Na1 Ca1 Mg1 Sn1' _cell_volume 106.87182268 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.64983372 5.64983372 5.64983372 1 Mg Mg1 1 1.88327791 1.88327791 1.88327790 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 3.76655581 3.76655581 3.76655581 1 [/CIF]
CaMgNaSn
F-43m
216
cubic
-43m
3,202.045972
false
[CIF] data_ScZnCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87220409 _cell_length_b 4.07016797 _cell_length_c 5.10169144 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.85730392 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScZnCo2 _chemical_formula_sum 'Sc1 Zn1 Co2' _cell_volume 57.37096386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 2.75128939 0.00000000 0.06830408 1 Co Co1 1 2.11803205 2.03508398 1.08518852 1 Sc Sc2 1 0.79212132 0.00000000 2.37916070 1 Zn Zn3 1 -0.57193064 2.03508398 3.82866803 1 [/CIF]
Co2ScZn
Pm
6
monoclinic
m
6,605.063121
false
[CIF] data_VC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28604795 _cell_length_b 5.28604795 _cell_length_c 5.28604795 _cell_angle_alpha 31.34275611 _cell_angle_beta 31.34275611 _cell_angle_gamma 31.34275611 _symmetry_Int_Tables_number 1 _chemical_formula_structural VC _chemical_formula_sum 'V2 C2' _cell_volume 35.47079113 _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 C C0 1 0.00000000 -0.00000000 5.02681950 1 C C1 1 -0.00000000 -0.00000000 10.04020268 1 V V2 1 0.00000000 -0.00000000 1.43467266 1 V V3 1 -0.00000000 -0.00000000 13.63234952 1 [/CIF]
C2V2
R-3m
166
trigonal
-3m
5,894.12212
false
[CIF] data_BeCrGaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73853705 _cell_length_b 4.73853705 _cell_length_c 4.73853705 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrGaPb _chemical_formula_sum 'Be1 Cr1 Ga1 Pb1' _cell_volume 75.23463941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 1.67532584 1.67532584 1.67532584 1 Ga Ga2 1 5.02597752 5.02597752 5.02597752 1 Pb Pb3 1 3.35065168 3.35065168 3.35065168 1 [/CIF]
BeCrGaPb
F-43m
216
cubic
-43m
7,458.640062
false
[CIF] data_LiRe2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31808301 _cell_length_b 9.31808301 _cell_length_c 9.31808301 _cell_angle_alpha 18.23551331 _cell_angle_beta 18.23551331 _cell_angle_gamma 18.23551331 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRe2Sb _chemical_formula_sum 'Li1 Re2 Sb1' _cell_volume 69.18901238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 20.49231961 1 Re Re1 1 0.00000000 -0.00000000 27.35704481 1 Re Re2 1 -0.00000000 -0.00000000 7.03999738 1 Sb Sb3 1 -0.00000000 0.00000000 13.81637552 1 [/CIF]
LiRe2Sb
R3m
160
trigonal
3m
12,026.780063
false
[CIF] data_Ta2ZnOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81659456 _cell_length_b 2.81659456 _cell_length_c 8.86994010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.91268929 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ZnOs _chemical_formula_sum 'Ta2 Zn1 Os1' _cell_volume 66.15999774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61728974 0.00000000 2.21879263 1 Ta Ta1 1 0.00000000 0.00000000 0.10687888 1 Ta Ta2 1 1.61728974 0.00000000 6.63326443 1 Zn Zn3 1 0.00000000 0.00000000 4.34597422 1 [/CIF]
OsTa2Zn
Cmm2
35
orthorhombic
mm2
15,498.677046
false
[CIF] data_Mn2TcGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70000933 _cell_length_b 4.70000933 _cell_length_c 4.70000933 _cell_angle_alpha 135.47977935 _cell_angle_beta 135.47977935 _cell_angle_gamma 64.78563812 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2TcGe _chemical_formula_sum 'Mn2 Tc1 Ge1' _cell_volume 50.32098587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.96866473 1 Mn Mn1 1 0.00000000 1.78041961 1.98433237 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 1.78041961 -0.00000000 1.98433237 1 [/CIF]
GeMn2Tc
I-4m2
119
tetragonal
-42m
9,286.636553
false
[CIF] data_CoSn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20476484 _cell_length_b 3.20476484 _cell_length_c 6.67296668 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSn2Pd _chemical_formula_sum 'Co1 Sn2 Pd1' _cell_volume 68.53482226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.00000000 0.00000000 3.33648334 1 Sn Sn2 1 1.60238242 1.60238242 5.12581393 1 Sn Sn3 1 1.60238242 1.60238242 1.54715275 1 [/CIF]
CoPdSn2
P4/mmm
123
tetragonal
4/mmm
9,758.843799
false
[CIF] data_Li2MnAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85493470 _cell_length_b 2.85493470 _cell_length_c 8.33968862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.85560628 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnAs _chemical_formula_sum 'Li2 Mn1 As1' _cell_volume 64.32615283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 1.66079642 0.00000000 2.34504163 1 Li Li1 1 0.00000000 0.00000000 0.22254901 1 Li Li2 1 1.66079642 0.00000000 6.00995474 1 Mn Mn3 1 0.00000000 0.00000000 3.93198763 1 [/CIF]
AsLi2Mn
Cmm2
35
orthorhombic
mm2
3,710.599912
false
[CIF] data_CdRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25422814 _cell_length_b 6.25422814 _cell_length_c 4.26658363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 141.28849821 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRe2 _chemical_formula_sum 'Cd2 Re4' _cell_volume 104.37226288 _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 2.07285502 -5.04167985 3.19993772 1 Cd Cd1 1 2.07285502 5.04167985 1.06664591 1 Re Re2 1 2.07285503 -1.45710494 3.19993772 1 Re Re3 1 2.07285502 1.45710494 1.06664591 1 Re Re4 1 2.07285502 2.95061168 3.19993772 1 Re Re5 1 2.07285503 -2.95061168 1.06664591 1 [/CIF]
Cd2Re4
Cmcm
63
orthorhombic
mmm
15,426.911916
false
[CIF] data_CaGaCo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90837961 _cell_length_b 4.90837961 _cell_length_c 4.90837961 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGaCo4 _chemical_formula_sum 'Ca1 Ga1 Co4' _cell_volume 83.61793407 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 4.33161046 4.33161046 2.60988656 1 Co Co2 1 4.33161046 2.60988656 4.33161046 1 Co Co3 1 2.60988656 4.33161046 4.33161046 1 Co Co4 1 2.60988656 2.60988656 2.60988656 1 Ga Ga5 1 5.20612277 5.20612277 5.20612277 1 [/CIF]
CaCo4Ga
F-43m
216
cubic
-43m
6,861.833492
false
[CIF] data_KSrLi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.79195957 _cell_length_b 8.79195957 _cell_length_c 8.79195957 _cell_angle_alpha 152.50332672 _cell_angle_beta 152.50332672 _cell_angle_gamma 39.27873034 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrLi _chemical_formula_sum 'K1 Sr1 Li1' _cell_volume 144.60783295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.30812165 1 Li Li1 1 0.00000000 -0.00000000 11.18059006 1 Sr Sr2 1 -0.00000000 0.00000000 5.07229385 1 [/CIF]
KLiSr
I4mm
107
tetragonal
4mm
1,534.816508
false
[CIF] data_TiHgPtPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85180574 _cell_length_b 4.85180574 _cell_length_c 4.85180574 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiHgPtPb _chemical_formula_sum 'Ti1 Hg1 Pt1 Pb1' _cell_volume 80.75979617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.43074474 3.43074474 3.43074474 1 Pb Pb1 1 1.71537237 1.71537237 1.71537237 1 Pt Pt2 1 5.14611711 5.14611711 5.14611711 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgPbPtTi
F-43m
216
cubic
-43m
13,380.183012
false
[CIF] data_KAc2Pa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13197485 _cell_length_b 6.13197485 _cell_length_c 6.13197485 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAc2Pa _chemical_formula_sum 'K1 Ac2 Pa1' _cell_volume 163.03697074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 2.16798050 2.16798050 2.16798050 1 Ac Ac1 1 6.50394150 6.50394150 6.50394150 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Pa Pa3 1 4.33596100 4.33596100 4.33596100 1 [/CIF]
Ac2KPa
Fm-3m
225
cubic
m-3m
7,375.340022
false
[CIF] data_CoReOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05072216 _cell_length_b 5.05072216 _cell_length_c 5.05072216 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoReOs4 _chemical_formula_sum 'Co1 Re1 Os4' _cell_volume 91.10567673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 4.46744146 4.46744146 2.67535832 1 Os Os2 1 4.46744146 2.67535832 4.46744146 1 Os Os3 1 2.67535832 4.46744146 4.46744146 1 Os Os4 1 2.67535832 2.67535832 2.67535832 1 Re Re5 1 5.35709984 5.35709984 5.35709984 1 [/CIF]
CoOs4Re
F-43m
216
cubic
-43m
18,336.972153
false
[CIF] data_CaCoHgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66759418 _cell_length_b 4.66759418 _cell_length_c 4.66759418 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCoHgRh _chemical_formula_sum 'Ca1 Co1 Hg1 Rh1' _cell_volume 71.90585796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Co Co1 1 4.95073125 4.95073125 4.95073125 1 Hg Hg2 1 3.30048750 3.30048750 3.30048750 1 Rh Rh3 1 1.65024375 1.65024375 1.65024375 1 [/CIF]
CaCoHgRh
F-43m
216
cubic
-43m
9,295.182766
false
[CIF] data_InFe2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40742611 _cell_length_b 4.40742611 _cell_length_c 3.12324165 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InFe2Sn _chemical_formula_sum 'In1 Fe2 Sn1' _cell_volume 60.67023370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.20371305 0.00000000 1.56162083 1 Fe Fe1 1 0.00000000 2.20371305 1.56162083 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 2.20371305 2.20371305 0.00000000 1 [/CIF]
Fe2InSn
P4/mmm
123
tetragonal
4/mmm
9,448.683134
false
[CIF] data_PtBrCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22585035 _cell_length_b 3.22585035 _cell_length_c 8.57581876 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PtBrCl2 _chemical_formula_sum 'Pt1 Br1 Cl2' _cell_volume 89.24091748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 5.95259449 1 Cl Cl1 1 1.61292518 1.61292518 8.40514539 1 Cl Cl2 1 0.00000000 0.00000000 2.77012187 1 Pt Pt3 1 1.61292518 1.61292518 4.31168507 1 [/CIF]
BrCl2Pt
P4mm
99
tetragonal
4mm
6,436.178786
false
[CIF] data_BaSr2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48159506 _cell_length_b 5.48159506 _cell_length_c 5.05102183 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.65559611 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSr2Pd _chemical_formula_sum 'Ba1 Sr2 Pd1' _cell_volume 151.76258475 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.85383411 -0.00000000 0.00000000 1 Pd Pd1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 1.92691706 -1.94909255 2.52551091 1 Sr Sr3 1 1.92691706 1.94909255 2.52551091 1 [/CIF]
BaPdSr2
Cmmm
65
orthorhombic
mmm
4,584.425622
false
[CIF] data_HfZr2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17700842 _cell_length_b 4.62104003 _cell_length_c 5.68916226 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.47397351 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr2Rh _chemical_formula_sum 'Hf1 Zr2 Rh1' _cell_volume 80.49549859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 -0.75893601 0.00000000 2.74147003 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 1.02382993 2.31052001 1.29472551 1 Zr Zr3 1 0.63530646 2.31052001 4.18821455 1 [/CIF]
HfRhZr2
P2/m
10
monoclinic
2/m
9,568.61273
false
[CIF] data_Bi2AsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93341143 _cell_length_b 5.93341143 _cell_length_c 5.93341143 _cell_angle_alpha 131.69835336 _cell_angle_beta 131.69835336 _cell_angle_gamma 70.70586422 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2AsPb _chemical_formula_sum 'Bi2 As1 Pb1' _cell_volume 114.07653474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 2.42759604 -0.00000000 2.41965525 1 Bi Bi2 1 0.00000000 -0.00000000 4.83931050 1 Pb Pb3 1 0.00000000 2.42759604 2.41965525 1 [/CIF]
AsBi2Pb
I-4m2
119
tetragonal
-42m
10,190.651195
false
[CIF] data_Hg5Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11804488 _cell_length_b 3.11804488 _cell_length_c 16.09633747 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg5Mo _chemical_formula_sum 'Hg5 Mo1' _cell_volume 135.52593895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 -0.00000002 1.80020406 2.29529410 1 Hg Hg1 1 -0.00000002 1.80020406 8.04816874 1 Hg Hg2 1 -0.00000002 1.80020406 13.80104337 1 Hg Hg3 1 0.00000000 0.00000000 5.12514371 1 Hg Hg4 1 0.00000000 0.00000000 10.97119376 1 Mo Mo5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg5Mo
P-6m2
187
hexagonal
-6m2
13,464.455581
false
[CIF] data_MgTlAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17176282 _cell_length_b 5.17176282 _cell_length_c 5.17176282 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTlAgSn _chemical_formula_sum 'Mg1 Tl1 Ag1 Sn1' _cell_volume 97.81395082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.48548284 5.48548284 5.48548284 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 1.82849428 1.82849428 1.82849428 1 Tl Tl3 1 3.65698856 3.65698856 3.65698856 1 [/CIF]
AgMgSnTl
F-43m
216
cubic
-43m
7,728.834206
false
[CIF] data_NaScMoRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58592778 _cell_length_b 4.58592778 _cell_length_c 4.58592778 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScMoRu _chemical_formula_sum 'Na1 Sc1 Mo1 Ru1' _cell_volume 68.19721428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.24274063 3.24274063 3.24274063 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.62137032 1.62137032 1.62137032 1 Sc Sc3 1 4.86411095 4.86411095 4.86411095 1 [/CIF]
MoNaRuSc
F-43m
216
cubic
-43m
6,451.912664
false
[CIF] data_Tc2NiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04679885 _cell_length_b 3.55292613 _cell_length_c 6.21460862 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2NiBi _chemical_formula_sum 'Tc2 Ni1 Bi1' _cell_volume 67.27345679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.10730431 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.52339943 1.77646306 1.18774190 1 Tc Tc3 1 1.52339943 1.77646306 5.02686672 1 [/CIF]
BiNiTc2
Pmmm
47
orthorhombic
mmm
11,489.791917
false
[CIF] data_LiTl2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47896972 _cell_length_b 4.33952550 _cell_length_c 5.22724759 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.94807067 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTl2Ni _chemical_formula_sum 'Li1 Tl2 Ni1' _cell_volume 76.58928810 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.51408979 0.00000000 2.40591557 1 Ni Ni1 1 0.53208813 2.16976275 3.95526880 1 Tl Tl2 1 2.28905980 0.00000000 4.62881579 1 Tl Tl3 1 2.21221610 2.16976275 1.69279997 1 [/CIF]
LiNiTl2
Pm
6
monoclinic
m
10,285.529652
false
[CIF] data_ScSiTc3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45675924 _cell_length_b 4.45675924 _cell_length_c 4.45675924 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSiTc3 _chemical_formula_sum 'Sc1 Si1 Tc3' _cell_volume 88.52328478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 2.22837962 2.22837962 2.22837962 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 0.00000000 2.22837962 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 2.22837962 1 Tc Tc4 1 2.22837962 0.00000000 0.00000000 1 [/CIF]
ScSiTc3
Pm-3m
221
cubic
m-3m
6,936.038882
false
[CIF] data_Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.54246830 _cell_length_b 9.54246830 _cell_length_c 5.01803590 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re _chemical_formula_sum Re30 _cell_volume 456.93583191 _cell_formula_units_Z 30 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 4.77123415 4.77123415 2.50901795 1 Re Re1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 8.62791289 0.91455541 2.50901795 1 Re Re3 1 0.91455541 8.62791289 2.50901795 1 Re Re4 1 3.85667874 3.85667874 0.00000000 1 Re Re5 1 5.68578956 5.68578956 0.00000000 1 Re Re6 1 6.06766969 0.35493841 2.50901795 1 Re Re7 1 3.47479861 9.18752989 2.50901795 1 Re Re8 1 4.41629574 1.29643554 0.00000000 1 Re Re9 1 5.12617256 8.24603276 0.00000000 1 Re Re10 1 8.24603276 5.12617256 0.00000000 1 Re Re11 1 1.29643554 4.41629574 0.00000000 1 Re Re12 1 0.35493841 6.06766969 2.50901795 1 Re Re13 1 9.18752989 3.47479861 2.50901795 1 Re Re14 1 5.40098801 7.28904313 2.50901795 1 Re Re15 1 4.14148029 2.25342517 2.50901795 1 Re Re16 1 7.02465932 0.62975386 0.00000000 1 Re Re17 1 2.51780898 8.91271444 0.00000000 1 Re Re18 1 8.91271444 2.51780898 0.00000000 1 Re Re19 1 0.62975386 7.02465932 0.00000000 1 Re Re20 1 7.28904313 5.40098801 2.50901795 1 Re Re21 1 2.25342517 4.14148029 2.50901795 1 Re Re22 1 7.79940211 7.79940211 3.75510997 1 Re Re23 1 1.74306619 1.74306619 3.75510997 1 Re Re24 1 6.51430034 3.02816796 1.24609202 1 Re Re25 1 3.02816796 6.51430034 1.24609202 1 Re Re26 1 6.51430034 3.02816796 3.77194388 1 Re Re27 1 3.02816796 6.51430034 3.77194388 1 Re Re28 1 7.79940211 7.79940211 1.26292593 1 Re Re29 1 1.74306619 1.74306619 1.26292593 1 [/CIF]
Re30
P4_2/mnm
136
tetragonal
4/mmm
20,300.705901
false
[CIF] data_CaLa2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77948250 _cell_length_b 3.77948250 _cell_length_c 9.71585128 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLa2Tl _chemical_formula_sum 'Ca1 La2 Tl1' _cell_volume 138.78596071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.91265894 1 La La1 1 1.88974125 1.88974125 0.08501720 1 La La2 1 0.00000000 0.00000000 2.69178223 1 Tl Tl3 1 1.88974125 1.88974125 4.88431865 1 [/CIF]
CaLa2Tl
P4mm
99
tetragonal
4mm
6,248.855817
false
[CIF] data_TaSiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30981672 _cell_length_b 4.30981672 _cell_length_c 4.30981672 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiPt _chemical_formula_sum 'Ta1 Si1 Pt1' _cell_volume 56.60586195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 3.04750063 3.04750063 3.04750063 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 4.57125095 4.57125095 4.57125094 1 [/CIF]
PtSiTa
F-43m
216
cubic
-43m
11,854.826936
false
[CIF] data_HfTeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69688828 _cell_length_b 4.69688828 _cell_length_c 4.69688828 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTeIr2 _chemical_formula_sum 'Hf1 Te1 Ir2' _cell_volume 73.26822855 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 3.32120155 3.32120155 3.32120155 1 Ir Ir1 1 1.66060078 1.66060078 1.66060078 1 Ir Ir2 1 4.98180233 4.98180233 4.98180233 1 Te Te3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
HfIr2Te
Fm-3m
225
cubic
m-3m
15,649.922226
false
[CIF] data_ScNb2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90555965 _cell_length_b 2.90555965 _cell_length_c 8.82518312 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.49041174 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNb2Pd _chemical_formula_sum 'Sc1 Nb2 Pd1' _cell_volume 72.44898015 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 1.79900532 -0.00000000 8.74652585 1 Nb Nb1 1 0.00000000 0.00000000 6.53702238 1 Pd Pd2 1 1.79900532 -0.00000000 4.42145822 1 Sc Sc3 1 0.00000000 0.00000000 2.35795135 1 [/CIF]
Nb2PdSc
Cmm2
35
orthorhombic
mm2
7,728.403651
false
[CIF] data_BaTi2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78929490 _cell_length_b 4.78929490 _cell_length_c 4.78929490 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTi2Rh _chemical_formula_sum 'Ba1 Ti2 Rh1' _cell_volume 77.67830498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.38654290 3.38654290 3.38654290 1 Rh Rh1 1 -0.00000000 -0.00000000 -0.00000000 1 Ti Ti2 1 5.07981435 5.07981435 5.07981435 1 Ti Ti3 1 1.69327145 1.69327145 1.69327145 1 [/CIF]
BaRhTi2
Fm-3m
225
cubic
m-3m
7,181.998867
false
[CIF] data_BaZnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74782571 _cell_length_b 6.74782571 _cell_length_c 6.74782571 _cell_angle_alpha 143.22143753 _cell_angle_beta 134.26760571 _cell_angle_gamma 60.06838711 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnTe2 _chemical_formula_sum 'Ba1 Zn1 Te2' _cell_volume 130.42880296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.12874682 0.00000000 3.04687347 1 Te Te1 1 -0.00000000 0.00000000 11.45994450 1 Te Te2 1 -0.00000000 2.62207288 2.45265605 1 Zn Zn3 1 0.00000000 0.00000000 6.40762171 1 [/CIF]
BaTe2Zn
Imm2
44
orthorhombic
mm2
5,829.789472
false
[CIF] data_NaPBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77457398 _cell_length_b 4.77457398 _cell_length_c 6.54379595 _cell_angle_alpha 94.91957693 _cell_angle_beta 94.91957693 _cell_angle_gamma 45.87624342 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPBr2 _chemical_formula_sum 'Na1 P1 Br2' _cell_volume 106.61886636 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.96594264 0.00000000 1.62614359 1 Br Br1 1 2.21875563 0.00000000 4.88921840 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 4.09234913 -0.00000000 3.25768100 1 [/CIF]
Br2NaP
C2/m
12
monoclinic
2/m
3,329.391796
false
[CIF] data_Ca2TaTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87792320 _cell_length_b 5.87792320 _cell_length_c 5.71284939 _cell_angle_alpha 102.57337862 _cell_angle_beta 102.57337862 _cell_angle_gamma 33.10754277 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TaTl _chemical_formula_sum 'Ca2 Ta1 Tl1' _cell_volume 104.99373416 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.84609665 0.00000000 4.22215695 1 Ca Ca1 1 8.12509979 0.00000000 1.34142054 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 4.98559822 0.00000000 2.78178874 1 [/CIF]
Ca2TaTl
C2/m
12
monoclinic
2/m
7,361.959774
false
[CIF] data_PuSi2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62578932 _cell_length_b 4.62578932 _cell_length_c 4.62578932 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PuSi2Ge _chemical_formula_sum 'Pu1 Si2 Ge1' _cell_volume 69.99105677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pu Pu1 1 3.27092700 3.27092700 3.27092700 1 Si Si2 1 4.90639050 4.90639050 4.90639050 1 Si Si3 1 1.63546350 1.63546350 1.63546350 1 [/CIF]
GePuSi2
Fm-3m
225
cubic
m-3m
8,844.947605
false
[CIF] data_KGaSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66074381 _cell_length_b 4.66074381 _cell_length_c 5.19229937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGaSb2 _chemical_formula_sum 'K1 Ga1 Sb2' _cell_volume 112.78989370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.33037190 2.33037190 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 0.00000000 2.33037190 2.59614968 1 Sb Sb3 1 2.33037190 0.00000000 2.59614968 1 [/CIF]
GaKSb2
P4/mmm
123
tetragonal
4/mmm
5,187.313103
false
[CIF] data_TaAgSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72184678 _cell_length_b 4.72184678 _cell_length_c 4.72184678 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAgSe2 _chemical_formula_sum 'Ta1 Ag1 Se2' _cell_volume 74.44245283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Se Se1 1 5.00827482 5.00827482 5.00827482 1 Se Se2 1 1.66942494 1.66942494 1.66942494 1 Ta Ta3 1 3.33884988 3.33884988 3.33884988 1 [/CIF]
AgSe2Ta
Fm-3m
225
cubic
m-3m
9,965.049311
false
[CIF] data_MgAl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42268153 _cell_length_b 4.62447835 _cell_length_c 5.66380614 _cell_angle_alpha 90.00000000 _cell_angle_beta 100.02498786 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl3 _chemical_formula_sum 'Mg2 Al6' _cell_volume 139.86313200 _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 3.94376839 3.46835876 4.53158123 1 Al Al1 1 -0.00000000 1.15611959 3.83441488 1 Al Al2 1 1.47891315 3.46835876 3.13724854 1 Al Al3 1 2.95782629 1.15611959 2.44008220 1 Al Al4 1 4.43673944 3.46835876 1.74291586 1 Al Al5 1 0.49297105 1.15611959 1.04574951 1 Mg Mg6 1 1.97188419 3.46835876 0.34858317 1 Mg Mg7 1 2.46485524 1.15611959 5.22874757 1 [/CIF]
Al6Mg2
P2_1/m
11
monoclinic
2/m
2,499.173246
false
[CIF] data_CaCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87455618 _cell_length_b 5.87455618 _cell_length_c 5.87455618 _cell_angle_alpha 140.90448765 _cell_angle_beta 71.94559233 _cell_angle_gamma 122.26420459 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCl3 _chemical_formula_sum 'Ca1 Cl3' _cell_volume 106.01530296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.96558207 -0.00000000 0.27592786 1 Cl Cl1 1 0.00000000 0.00000000 2.22385985 1 Cl Cl2 1 1.96558207 -3.06303272 2.05899158 1 Cl Cl3 1 1.96558207 3.06303272 2.05899158 1 [/CIF]
CaCl3
Imm2
44
orthorhombic
mm2
2,293.672258
false
[CIF] data_AlTl2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87772716 _cell_length_b 4.87772716 _cell_length_c 3.38483588 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTl2Tc _chemical_formula_sum 'Al1 Tl2 Tc1' _cell_volume 80.53276753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 2.43886358 2.43886358 0.00000000 1 Tl Tl2 1 2.43886358 0.00000000 1.69241794 1 Tl Tl3 1 0.00000000 2.43886358 1.69241794 1 [/CIF]
AlTcTl2
P4/mmm
123
tetragonal
4/mmm
11,024.263087
false
[CIF] data_CaSbPt4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43837358 _cell_length_b 5.43837358 _cell_length_c 5.43837358 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSbPt4 _chemical_formula_sum 'Ca1 Sb1 Pt4' _cell_volume 113.73447190 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 4.80681018 4.80681018 2.88421150 1 Pt Pt2 1 4.80681018 2.88421150 4.80681018 1 Pt Pt3 1 2.88421150 4.80681018 4.80681018 1 Pt Pt4 1 2.88421150 2.88421150 2.88421150 1 Sb Sb5 1 5.76826626 5.76826626 5.76826626 1 [/CIF]
CaPt4Sb
F-43m
216
cubic
-43m
13,755.871095
false
[CIF] data_Cr2CoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41632694 _cell_length_b 4.41632694 _cell_length_c 4.48989178 _cell_angle_alpha 99.86386864 _cell_angle_beta 99.86386864 _cell_angle_gamma 34.45655782 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2CoIr _chemical_formula_sum 'Cr2 Co1 Ir1' _cell_volume 48.74238349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 6.12032648 0.00000000 0.98006620 1 Cr Cr1 1 0.01483064 -0.00000000 0.10122878 1 Cr Cr2 1 1.50732724 -0.00000000 3.29251174 1 Ir Ir3 1 3.80411765 -0.00000000 2.25182153 1 [/CIF]
CoCr2Ir
Cm
8
monoclinic
m
12,098.871227
false
[CIF] data_BOsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74796121 _cell_length_b 3.74796121 _cell_length_c 3.74796121 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BOsRu _chemical_formula_sum 'B1 Os1 Ru1' _cell_volume 37.22804806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 1.32510440 1.32510440 1.32510440 1 Ru Ru2 1 3.97531319 3.97531319 3.97531319 1 [/CIF]
BOsRu
F-43m
216
cubic
-43m
13,475.514944
false
[CIF] data_CdRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54035523 _cell_length_b 5.54035523 _cell_length_c 3.98111794 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 138.64829336 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRe _chemical_formula_sum 'Cd2 Re2' _cell_volume 80.73670419 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 1.95619184 -3.59806417 2.98583846 1 Cd Cd1 1 1.95619184 3.59806417 0.99527949 1 Re Re2 1 1.95619184 -0.68005013 2.98583846 1 Re Re3 1 1.95619183 0.68005013 0.99527949 1 [/CIF]
Cd2Re2
Cmcm
63
orthorhombic
mmm
12,283.554549
false
[CIF] data_PrZnAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96512138 _cell_length_b 4.96512138 _cell_length_c 4.96512138 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrZnAu2 _chemical_formula_sum 'Pr1 Zn1 Au2' _cell_volume 86.55150282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.26630650 5.26630650 5.26630650 1 Au Au1 1 1.75543550 1.75543550 1.75543550 1 Pr Pr2 1 3.51087100 3.51087100 3.51087100 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2PrZn
Fm-3m
225
cubic
m-3m
11,515.572053
false
[CIF] data_SrTiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76935254 _cell_length_b 4.76935254 _cell_length_c 4.76935254 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTiS3 _chemical_formula_sum 'Sr1 Ti1 S3' _cell_volume 108.48714422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.38467627 2.38467627 2.38467627 1 S S1 1 0.00000000 2.38467627 0.00000000 1 S S2 1 0.00000000 0.00000000 2.38467627 1 S S3 1 2.38467627 0.00000000 0.00000000 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
S3SrTi
Pm-3m
221
cubic
m-3m
3,546.199089
false
[CIF] data_NbPdPtAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55407615 _cell_length_b 4.55407615 _cell_length_c 4.55407615 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbPdPtAu _chemical_formula_sum 'Nb1 Pd1 Pt1 Au1' _cell_volume 66.78606687 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.22021813 3.22021813 3.22021813 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 4.83032719 4.83032720 4.83032720 1 Pt Pt3 1 1.61010907 1.61010907 1.61010907 1 [/CIF]
AuNbPdPt
F-43m
216
cubic
-43m
14,703.733471
false
[CIF] data_O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84954756 _cell_length_b 2.84954756 _cell_length_c 2.84954756 _cell_angle_alpha 104.97483485 _cell_angle_beta 104.97483485 _cell_angle_gamma 118.89529283 _symmetry_Int_Tables_number 1 _chemical_formula_structural O2 _chemical_formula_sum O2 _cell_volume 17.44505609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 -0.00000000 1.73519107 0.72424879 1 [/CIF]
O2
I4_1/amd
141
tetragonal
4/mmm
3,045.863378
false
[CIF] data_LaBeReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63091501 _cell_length_b 4.63091501 _cell_length_c 4.63091501 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBeReW _chemical_formula_sum 'La1 Be1 Re1 W1' _cell_volume 70.22397926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 1.63727570 1.63727570 1.63727571 1 Re Re2 1 4.91182711 4.91182711 4.91182712 1 W W3 1 3.27455141 3.27455141 3.27455141 1 [/CIF]
BeLaReW
F-43m
216
cubic
-43m
12,247.960723
false
[CIF] data_NbRuPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29819209 _cell_length_b 6.29819209 _cell_length_c 6.29819209 _cell_angle_alpha 154.13465317 _cell_angle_beta 154.13465317 _cell_angle_gamma 36.90391838 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbRuPt _chemical_formula_sum 'Nb1 Ru1 Pt1' _cell_volume 47.48202057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 -0.00000000 0.04320565 1 Pt Pt1 1 0.00000000 -0.00000000 3.97497758 1 Ru Ru2 1 -0.00000000 0.00000000 7.93061293 1 [/CIF]
NbPtRu
I4mm
107
tetragonal
4mm
13,606.269434
false
[CIF] data_ScTa2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43802819 _cell_length_b 3.43802819 _cell_length_c 6.20626272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTa2As _chemical_formula_sum 'Sc1 Ta2 As1' _cell_volume 73.35826017 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 3.10313136 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.71901409 1.71901409 1.78600868 1 Ta Ta3 1 1.71901409 1.71901409 4.42025404 1 [/CIF]
AsScTa2
P4/mmm
123
tetragonal
4/mmm
10,905.429567
false
[CIF] data_AcCd2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12391353 _cell_length_b 5.12391353 _cell_length_c 5.12391353 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcCd2Mo _chemical_formula_sum 'Ac1 Cd2 Mo1' _cell_volume 95.12405979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 3.62315400 3.62315400 3.62315400 1 Cd Cd1 1 5.43473100 5.43473100 5.43473100 1 Cd Cd2 1 1.81157700 1.81157700 1.81157700 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AcCd2Mo
Fm-3m
225
cubic
m-3m
9,562.390556
false
[CIF] data_Mg2InFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29272203 _cell_length_b 3.29272203 _cell_length_c 6.64744545 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2InFe _chemical_formula_sum 'Mg2 In1 Fe1' _cell_volume 72.07172566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29626140 1 In In1 1 1.64636102 1.64636102 4.72615018 1 Mg Mg2 1 0.00000000 0.00000000 0.02892091 1 Mg Mg3 1 1.64636102 1.64636102 1.91983576 1 [/CIF]
FeInMg2
P4mm
99
tetragonal
4mm
5,052.069718
false
[CIF] data_NaTlBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01948231 _cell_length_b 8.01948231 _cell_length_c 8.01948231 _cell_angle_alpha 32.38097807 _cell_angle_beta 32.38097807 _cell_angle_gamma 32.38097807 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTlBr2 _chemical_formula_sum 'Na1 Tl1 Br2' _cell_volume 131.50722388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 -0.00000000 5.93876806 1 Br Br1 1 0.00000000 0.00000000 16.83858713 1 Na Na2 1 -0.00000000 -0.00000000 -0.00000000 1 Tl Tl3 1 -0.00000000 -0.00000000 11.38867760 1 [/CIF]
Br2NaTl
R-3m
166
trigonal
-3m
4,888.92756
false
[CIF] data_WI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33440269 _cell_length_b 3.33440269 _cell_length_c 3.44012000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WI _chemical_formula_sum 'W1 I1' _cell_volume 38.24808415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 1.66720134 1.66720134 1.72006000 1 [/CIF]
IW
P4/mmm
123
tetragonal
4/mmm
13,490.958923
false
[CIF] data_BaMgTlOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16747450 _cell_length_b 5.16747450 _cell_length_c 5.16747450 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgTlOs _chemical_formula_sum 'Ba1 Mg1 Tl1 Os1' _cell_volume 97.57083655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 1.82697813 1.82697813 1.82697813 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 3.65395626 3.65395626 3.65395626 1 Tl Tl3 1 5.48093439 5.48093439 5.48093439 1 [/CIF]
BaMgOsTl
F-43m
216
cubic
-43m
9,466.63044
false
[CIF] data_KTaVZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72022897 _cell_length_b 4.72022897 _cell_length_c 4.72022897 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTaVZn _chemical_formula_sum 'K1 Ta1 V1 Zn1' _cell_volume 74.36596174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 5.00655886 5.00655886 5.00655887 1 V V2 1 1.66885296 1.66885296 1.66885295 1 Zn Zn3 1 3.33770591 3.33770591 3.33770591 1 [/CIF]
KTaVZn
F-43m
216
cubic
-43m
7,510.851205
false
[CIF] data_ScInSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84149638 _cell_length_b 4.84149638 _cell_length_c 4.84149638 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInSnRh _chemical_formula_sum 'Sc1 In1 Sn1 Rh1' _cell_volume 80.24608178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 3.42345492 3.42345492 3.42345492 1 Rh Rh1 1 5.13518238 5.13518238 5.13518238 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 1.71172746 1.71172746 1.71172746 1 [/CIF]
InRhScSn
F-43m
216
cubic
-43m
7,892.123879
false
[CIF] data_CaGaRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75717967 _cell_length_b 4.92418198 _cell_length_c 5.15639405 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.21554393 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGaRe2 _chemical_formula_sum 'Ca1 Ga1 Re2' _cell_volume 69.89739024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 1 1.23397265 0.00000000 2.57413787 1 Re Re2 1 0.77604562 2.46209099 3.87244199 1 Re Re3 1 1.69189967 2.46209099 1.27583375 1 [/CIF]
CaGaRe2
P2/m
10
monoclinic
2/m
11,455.890459
false
[CIF] data_Al24Bi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05412123 _cell_length_b 9.05412123 _cell_length_c 9.05412123 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al24Bi5 _chemical_formula_sum 'Al24 Bi5' _cell_volume 571.36946201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.00533522 -1.00533522 3.03212768 1 Al Al1 1 -1.00533522 1.00533522 3.03212768 1 Al Al2 1 1.00533522 1.00533522 7.42267098 1 Al Al3 1 4.22206411 4.22206411 2.19527165 1 Al Al4 1 1.00533522 7.42267098 1.00533522 1 Al Al5 1 4.22206411 2.19527165 4.22206411 1 Al Al6 1 -1.00533522 3.03212768 1.00533522 1 Al Al7 1 1.00533522 3.03212768 -1.00533522 1 Al Al8 1 3.03212768 -1.00533522 1.00533522 1 Al Al9 1 3.03212768 1.00533522 -1.00533522 1 Al Al10 1 2.19527165 4.22206411 4.22206411 1 Al Al11 1 7.42267098 1.00533522 1.00533522 1 Al Al12 1 -1.42742074 1.42742074 5.64281281 1 Al Al13 1 1.42742074 -1.42742074 5.64281281 1 Al Al14 1 3.79997859 3.79997859 -0.41541348 1 Al Al15 1 1.42742074 1.42742074 4.81198585 1 Al Al16 1 3.79997859 -0.41541348 3.79997859 1 Al Al17 1 1.42742074 4.81198585 1.42742074 1 Al Al18 1 1.42742074 5.64281281 -1.42742074 1 Al Al19 1 -1.42742074 5.64281281 1.42742074 1 Al Al20 1 5.64281281 1.42742074 -1.42742074 1 Al Al21 1 5.64281281 -1.42742074 1.42742074 1 Al Al22 1 4.81198585 1.42742074 1.42742074 1 Al Al23 1 -0.41541348 3.79997859 3.79997859 1 Bi Bi24 1 3.35100390 -3.35100390 3.35100390 1 Bi Bi25 1 -3.35100390 3.35100390 3.35100390 1 Bi Bi26 1 3.35100390 3.35100390 -3.35100390 1 Bi Bi27 1 1.87639543 1.87639543 1.87639543 1 Bi Bi28 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al24Bi5
I-43m
217
cubic
-43m
4,918.698588
false
[CIF] data_ZrBeTcPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46514661 _cell_length_b 4.46514661 _cell_length_c 4.46514661 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBeTcPd _chemical_formula_sum 'Zr1 Be1 Tc1 Pd1' _cell_volume 62.94948379 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.57866772 1.57866772 1.57866773 1 Tc Tc2 1 3.15733545 3.15733545 3.15733545 1 Zr Zr3 1 4.73600318 4.73600318 4.73600318 1 [/CIF]
BePdTcZr
F-43m
216
cubic
-43m
8,060.404026
false
[CIF] data_TiTlAgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62727368 _cell_length_b 4.62727368 _cell_length_c 4.62727368 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTlAgOs _chemical_formula_sum 'Ti1 Tl1 Ag1 Os1' _cell_volume 70.05845619 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 4.90796490 4.90796490 4.90796490 1 Os Os1 1 3.27197660 3.27197660 3.27197660 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 1.63598830 1.63598830 1.63598830 1 [/CIF]
AgOsTiTl
F-43m
216
cubic
-43m
13,044.466496
false
[CIF] data_CdNiHgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54406185 _cell_length_b 4.54406185 _cell_length_c 4.54406185 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdNiHgIr _chemical_formula_sum 'Cd1 Ni1 Hg1 Ir1' _cell_volume 66.34645227 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.81970543 4.81970543 4.81970543 1 Hg Hg1 1 1.60656848 1.60656848 1.60656847 1 Ir Ir2 1 3.21313695 3.21313695 3.21313695 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdHgIrNi
F-43m
216
cubic
-43m
14,113.745013
false
[CIF] data_CaLaTaIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93840953 _cell_length_b 4.93840953 _cell_length_c 4.93840953 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLaTaIr _chemical_formula_sum 'Ca1 La1 Ta1 Ir1' _cell_volume 85.16208968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 5.23797431 5.23797431 5.23797431 1 La La2 1 1.74599144 1.74599144 1.74599143 1 Ta Ta3 1 3.49198287 3.49198287 3.49198287 1 [/CIF]
CaIrLaTa
F-43m
216
cubic
-43m
10,766.103899
false
[CIF] data_Ba2WSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75007442 _cell_length_b 5.75007442 _cell_length_c 5.75007442 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2WSe _chemical_formula_sum 'Ba2 W1 Se1' _cell_volume 134.43284767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.09887492 6.09887492 6.09887492 1 Ba Ba1 1 2.03295831 2.03295831 2.03295831 1 Se Se2 1 -0.00000000 0.00000000 -0.00000000 1 W W3 1 4.06591661 4.06591661 4.06591661 1 [/CIF]
Ba2SeW
Fm-3m
225
cubic
m-3m
6,638.806812
false
[CIF] data_MgZnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68162401 _cell_length_b 3.66797919 _cell_length_c 9.49090167 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZnSe _chemical_formula_sum 'Mg4 Zn4 Se4' _cell_volume 267.41599675 _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 Mg Mg0 1 3.48355327 0.91699480 3.51203508 1 Mg Mg1 1 0.35725874 2.75098439 8.25748592 1 Mg Mg2 1 4.19807074 2.75098439 5.97886659 1 Mg Mg3 1 7.32436527 0.91699480 1.23341575 1 Se Se4 1 4.09020207 0.91699480 7.89218273 1 Se Se5 1 7.43223394 2.75098439 3.14673189 1 Se Se6 1 3.59142194 2.75098439 1.59871894 1 Se Se7 1 0.24939007 0.91699480 6.34416978 1 Zn Zn8 1 2.23406161 0.91699480 0.22782729 1 Zn Zn9 1 1.60675039 2.75098439 4.97327813 1 Zn Zn10 1 5.44756240 2.75098439 9.26307438 1 Zn Zn11 1 6.07487362 0.91699480 4.51762354 1 [/CIF]
Mg4Se4Zn4
Pnma
62
orthorhombic
mmm
4,188.853536
false
[CIF] data_CaTi2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07432329 _cell_length_b 3.79584687 _cell_length_c 7.32968411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2Zn _chemical_formula_sum 'Ca1 Ti2 Zn1' _cell_volume 85.53492468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ti Ti1 1 1.53716165 1.89792344 2.40561647 1 Ti Ti2 1 1.53716165 1.89792344 4.92406764 1 Zn Zn3 1 0.00000000 0.00000000 3.66484205 1 [/CIF]
CaTi2Zn
Pmmm
47
orthorhombic
mmm
3,905.856902
false