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_AsP3Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62150121 _cell_length_b 4.62150121 _cell_length_c 4.62150121 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsP3Ir _chemical_formula_sum 'As1 P3 Ir1' _cell_volume 98.70728652 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.31075060 0.00000000 2.31075060 1 P P1 1 2.31075060 2.31075060 0.00000000 1 P P2 1 0.00000000 2.31075060 2.31075060 1 As As3 1 0.00000000 0.00000000 0.00000000 1 Ir Ir4 1 2.31075060 2.31075060 2.31075060 1 [/CIF]
AsIrP3
Pm-3m
221
cubic
m-3m
6,057.2378
false
[CIF] data_TlCr2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46425383 _cell_length_b 4.46425383 _cell_length_c 3.05210715 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.40729050 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCr2Re _chemical_formula_sum 'Tl1 Cr2 Re1' _cell_volume 59.82646097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.42869698 -1.71499723 1.52605357 1 Cr Cr1 1 1.42869698 1.71499723 1.52605357 1 Re Re2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 2.85739396 0.00000000 0.00000000 1 [/CIF]
Cr2ReTl
Cmmm
65
orthorhombic
mmm
13,727.597281
false
[CIF] data_HfTlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60678923 _cell_length_b 4.60678923 _cell_length_c 4.60678923 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTlRu2 _chemical_formula_sum 'Hf1 Tl1 Ru2' _cell_volume 69.13214491 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 4.88623786 4.88623786 4.88623786 1 Ru Ru2 1 1.62874595 1.62874595 1.62874595 1 Tl Tl3 1 3.25749191 3.25749191 3.25749191 1 [/CIF]
HfRu2Tl
Fm-3m
225
cubic
m-3m
14,051.8932
false
[CIF] data_LaMnBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64673636 _cell_length_b 3.64673636 _cell_length_c 4.58638691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnBe2 _chemical_formula_sum 'La1 Mn1 Be2' _cell_volume 60.99291975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82336818 2.29319345 1 Be Be1 1 1.82336818 0.00000000 2.29319345 1 La La2 1 1.82336818 1.82336818 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2LaMn
P4/mmm
123
tetragonal
4/mmm
5,768.126718
false
[CIF] data_Cd2ReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98291933 _cell_length_b 2.98291933 _cell_length_c 8.17214084 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2ReRh _chemical_formula_sum 'Cd2 Re1 Rh1' _cell_volume 72.71413769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.49145966 1.49145966 8.06081781 1 Cd Cd1 1 0.00000000 0.00000000 2.13549694 1 Re Re2 1 1.49145966 1.49145966 4.38326135 1 Rh Rh3 1 0.00000000 0.00000000 5.85077600 1 [/CIF]
Cd2ReRh
P4mm
99
tetragonal
4mm
11,737.371005
false
[CIF] data_Al2RuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42204486 _cell_length_b 4.42204486 _cell_length_c 3.19454198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2RuSe _chemical_formula_sum 'Al2 Ru1 Se1' _cell_volume 62.46760963 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 2.21102243 1.59727099 1 Al Al1 1 2.21102243 0.00000000 1.59727099 1 Ru Ru2 1 2.21102243 2.21102243 0.00000000 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2RuSe
P4/mmm
123
tetragonal
4/mmm
6,220.097876
false
[CIF] data_Y2CuRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85944481 _cell_length_b 4.85944481 _cell_length_c 3.41747943 _cell_angle_alpha 91.78123342 _cell_angle_beta 91.78123342 _cell_angle_gamma 91.82814729 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CuRu _chemical_formula_sum 'Y2 Cu1 Ru1' _cell_volume 80.57943974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 3.38089255 -0.00000000 0.00000000 1 Y Y2 1 1.61410499 1.74526283 1.70703351 1 Y Y3 1 1.61410499 -1.74526284 1.70703351 1 [/CIF]
CuRuY2
C2/m
12
monoclinic
2/m
7,056.571443
false
[CIF] data_CaMn2V _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06763696 _cell_length_b 3.06763696 _cell_length_c 6.73503939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMn2V _chemical_formula_sum 'Ca1 Mn2 V1' _cell_volume 63.37939123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 1.53381848 1.53381848 2.21914476 1 Mn Mn2 1 1.53381848 1.53381848 4.51589463 1 V V3 1 0.00000000 0.00000000 3.36751970 1 [/CIF]
CaMn2V
P4/mmm
123
tetragonal
4/mmm
5,263.502123
false
[CIF] data_BeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.12732248 _cell_length_b 12.12732248 _cell_length_c 12.12732248 _cell_angle_alpha 164.58947297 _cell_angle_beta 164.58947297 _cell_angle_gamma 21.86049678 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBr2 _chemical_formula_sum 'Be2 Br4' _cell_volume 125.92553063 _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 Be Be0 1 -0.00000000 1.62599771 5.95365882 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Br Br2 1 1.62599771 0.00000000 7.46293657 1 Br Br3 1 0.00000000 0.00000000 10.39803989 1 Br Br4 1 1.62599771 0.00000000 4.44438107 1 Br Br5 1 0.00000000 0.00000000 13.41659539 1 [/CIF]
Be2Br4
I4_1/amd
141
tetragonal
4/mmm
4,452.3538
false
[CIF] data_PrTlBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55568751 _cell_length_b 5.55568751 _cell_length_c 5.55568751 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrTlBi2 _chemical_formula_sum 'Pr1 Tl1 Bi2' _cell_volume 121.25465859 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.96423216 1.96423216 1.96423216 1 Bi Bi1 1 5.89269647 5.89269647 5.89269647 1 Pr Pr2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.92846431 3.92846431 3.92846431 1 [/CIF]
Bi2PrTl
Fm-3m
225
cubic
m-3m
10,452.459008
false
[CIF] data_Sr2LaBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79136666 _cell_length_b 3.79136666 _cell_length_c 10.07677269 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LaBe _chemical_formula_sum 'Sr2 La1 Be1' _cell_volume 144.84817717 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.23953153 1 La La1 1 1.89568333 1.89568333 6.75652758 1 Sr Sr2 1 0.00000000 0.00000000 9.89244957 1 Sr Sr3 1 1.89568333 1.89568333 3.30342315 1 [/CIF]
BeLaSr2
P4mm
99
tetragonal
4mm
3,704.688145
false
[CIF] data_V2GaSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25902499 _cell_length_b 8.25902499 _cell_length_c 8.25902499 _cell_angle_alpha 21.28199949 _cell_angle_beta 21.28199949 _cell_angle_gamma 21.28199949 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaSe _chemical_formula_sum 'V2 Ga1 Se1' _cell_volume 65.01205927 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 -0.00000000 12.25887719 1 Se Se1 1 0.00000000 0.00000000 17.86333675 1 V V2 1 0.00000000 -0.00000000 24.18417147 1 V V3 1 0.00000000 0.00000000 6.21186967 1 [/CIF]
GaSeV2
R3m
160
trigonal
3m
6,399.960819
false
[CIF] data_NaScAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52768683 _cell_length_b 4.52768683 _cell_length_c 4.52768683 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScAs _chemical_formula_sum 'Na1 Sc1 As1' _cell_volume 65.63177382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60077903 1.60077903 1.60077903 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 4.80233709 4.80233709 4.80233709 1 [/CIF]
AsNaSc
F-43m
216
cubic
-43m
3,614.662352
false
[CIF] data_ScCoHgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94903216 _cell_length_b 4.94903216 _cell_length_c 4.94903216 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoHgBi _chemical_formula_sum 'Sc1 Co1 Hg1 Bi1' _cell_volume 85.71282907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 1.74974710 1.74974710 1.74974710 1 Co Co1 1 5.24924130 5.24924130 5.24924130 1 Hg Hg2 1 3.49949420 3.49949420 3.49949420 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiCoHgSc
F-43m
216
cubic
-43m
9,947.39737
false
[CIF] data_FeGePb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10078402 _cell_length_b 5.10078402 _cell_length_c 5.10078402 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeGePb2 _chemical_formula_sum 'Fe1 Ge1 Pb2' _cell_volume 93.84168702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 3.60679897 3.60679897 3.60679897 1 Pb Pb2 1 1.80339948 1.80339949 1.80339949 1 Pb Pb3 1 5.41019845 5.41019845 5.41019845 1 [/CIF]
FeGePb2
Fm-3m
225
cubic
m-3m
9,606.410326
false
[CIF] data_B3AuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59526877 _cell_length_b 5.59526877 _cell_length_c 8.08135000 _cell_angle_alpha 95.42689313 _cell_angle_beta 95.42689313 _cell_angle_gamma 69.16163214 _symmetry_Int_Tables_number 1 _chemical_formula_structural B3AuBr _chemical_formula_sum 'B6 Au2 Br2' _cell_volume 234.88836694 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 -0.46415275 0.00000000 4.01392784 1 B B2 1 7.57032504 0.00000000 5.84208861 1 B B3 1 0.71483500 -0.00000000 2.18576706 1 B B4 1 3.09585796 -1.75728681 6.46064444 1 B B5 1 5.18930207 -1.75728681 1.56721123 1 B B6 1 5.18930207 1.75728681 1.56721123 1 B B7 1 3.09585796 1.75728681 6.46064444 1 Br Br8 1 5.65895794 0.00000000 2.36012069 1 Br Br9 1 2.62620209 0.00000000 5.66773498 1 [/CIF]
Au2B6Br2
C2/m
12
monoclinic
2/m
4,373.231986
false
[CIF] data_KMgTlIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51429977 _cell_length_b 5.51429977 _cell_length_c 5.51429977 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgTlIn _chemical_formula_sum 'K1 Mg1 Tl1 In1' _cell_volume 118.56489386 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 5.84879814 5.84879814 5.84879814 1 K K1 1 1.94959938 1.94959938 1.94959938 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.89919876 3.89919876 3.89919876 1 [/CIF]
InKMgTl
F-43m
216
cubic
-43m
5,358.49917
false
[CIF] data_CsIO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32877326 _cell_length_b 4.32877326 _cell_length_c 4.32877326 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsIO3 _chemical_formula_sum 'Cs1 I1 O3' _cell_volume 81.11375647 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16438663 2.16438663 2.16438663 1 I I1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 2.16438663 0.00000000 0.00000000 1 O O3 1 0.00000000 2.16438663 0.00000000 1 O O4 1 0.00000000 0.00000000 2.16438663 1 [/CIF]
CsIO3
Pm-3m
221
cubic
m-3m
6,301.365313
false
[CIF] data_Ti2CdP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76639192 _cell_length_b 4.76639192 _cell_length_c 3.01636049 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.80698956 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CdP _chemical_formula_sum 'Ti2 Cd1 P1' _cell_volume 66.25152639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.90796063 -0.00000000 0.00000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.45398032 1.88827017 1.50818024 1 Ti Ti3 1 1.45398032 -1.88827016 1.50818024 1 [/CIF]
CdPTi2
Cmmm
65
orthorhombic
mmm
5,993.311664
false
[CIF] data_CrPt3Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60830541 _cell_length_b 4.60830541 _cell_length_c 4.60830541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrPt3Se _chemical_formula_sum 'Cr1 Pt3 Se1' _cell_volume 97.86417992 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 2.30415270 2.30415270 2.30415270 1 Pt Pt2 1 0.00000000 2.30415270 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 2.30415270 1 Pt Pt4 1 2.30415270 0.00000000 0.00000000 1 [/CIF]
CrPt3Se
Pm-3m
221
cubic
m-3m
12,152.470197
false
[CIF] data_LaHfIn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30523615 _cell_length_b 6.30523615 _cell_length_c 6.30523615 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfIn4 _chemical_formula_sum 'La1 Hf1 In4' _cell_volume 177.25115471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 2.22923762 2.22923762 2.22923762 1 In In1 1 3.34340217 3.34340217 5.57354831 1 In In2 1 3.34340217 5.57354831 3.34340217 1 In In3 1 5.57354831 3.34340217 3.34340217 1 In In4 1 5.57354831 5.57354831 5.57354831 1 La La5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfIn4La
F-43m
216
cubic
-43m
7,276.041038
false
[CIF] data_Ti2ZnCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87952049 _cell_length_b 2.87952049 _cell_length_c 8.31953411 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2ZnCd _chemical_formula_sum 'Ti2 Zn1 Cd1' _cell_volume 68.98256738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.15976705 1 Ti Ti1 1 1.43976025 1.43976025 6.43296968 1 Ti Ti2 1 1.43976025 1.43976025 1.88656443 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdTi2Zn
P4/mmm
123
tetragonal
4/mmm
6,584.796904
false
[CIF] data_La2NiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23787894 _cell_length_b 3.71035393 _cell_length_c 7.56328483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2NiW _chemical_formula_sum 'La2 Ni1 W1' _cell_volume 90.86285987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61893947 1.85517697 5.76335857 1 La La1 1 1.61893947 1.85517697 1.79992626 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 0.00000000 0.00000000 3.78164241 1 [/CIF]
La2NiW
Pmmm
47
orthorhombic
mmm
9,509.40908
false
[CIF] data_In2ReTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62797544 _cell_length_b 4.62797544 _cell_length_c 4.62797544 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2ReTc _chemical_formula_sum 'In2 Re1 Tc1' _cell_volume 70.09033571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.90870923 4.90870923 4.90870923 1 In In1 1 1.63623641 1.63623641 1.63623641 1 Re Re2 1 3.27247282 3.27247282 3.27247282 1 Tc Tc3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
In2ReTc
Fm-3m
225
cubic
m-3m
12,195.135713
false
[CIF] data_Co2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70151586 _cell_length_b 5.66906956 _cell_length_c 2.45144058 _cell_angle_alpha 78.29115744 _cell_angle_beta 76.81008984 _cell_angle_gamma 24.89875272 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2Ni _chemical_formula_sum 'Co2 Ni1' _cell_volume 32.47807159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.67937898 1.78584634 7.22918640 1 Co Co1 1 1.67937898 1.78584634 3.60003997 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Co2Ni
Fmmm
69
orthorhombic
mmm
9,027.150389
false
[CIF] data_MgBeZnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62965137 _cell_length_b 4.62965137 _cell_length_c 4.62965137 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBeZnIn _chemical_formula_sum 'Mg1 Be1 Zn1 In1' _cell_volume 70.16650869 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 4.91048682 4.91048682 4.91048682 1 Mg Mg2 1 3.27365788 3.27365788 3.27365788 1 Zn Zn3 1 1.63682894 1.63682894 1.63682894 1 [/CIF]
BeInMgZn
F-43m
216
cubic
-43m
5,052.984788
false
[CIF] data_KYVCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29681088 _cell_length_b 5.29681088 _cell_length_c 5.29681088 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYVCd _chemical_formula_sum 'K1 Y1 V1 Cd1' _cell_volume 105.08201750 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.74541089 3.74541089 3.74541089 1 K K1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 5.61811634 5.61811634 5.61811634 1 Y Y3 1 1.87270545 1.87270545 1.87270545 1 [/CIF]
CdKVY
F-43m
216
cubic
-43m
4,604.109353
false
[CIF] data_La2MgNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60935351 _cell_length_b 3.60935351 _cell_length_c 8.16812570 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgNi _chemical_formula_sum 'La2 Mg1 Ni1' _cell_volume 106.40970833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.80467676 1.80467676 5.73520290 1 La La1 1 1.80467676 1.80467676 2.43292280 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 4.08406285 1 [/CIF]
La2MgNi
P4/mmm
123
tetragonal
4/mmm
5,630.482538
false
[CIF] data_Zn2PtSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89392652 _cell_length_b 4.89392652 _cell_length_c 4.89392652 _cell_angle_alpha 131.88227318 _cell_angle_beta 130.52283127 _cell_angle_gamma 71.49706441 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2PtSe _chemical_formula_sum 'Zn2 Pt1 Se1' _cell_volume 64.91662712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.97185668 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 -0.00000000 2.04800445 1.97926555 1 Zn Zn3 1 1.99513134 0.00000000 1.99259113 1 [/CIF]
PtSeZn2
Immm
71
orthorhombic
mmm
10,354.710128
false
[CIF] data_V2CuNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53850103 _cell_length_b 2.53850103 _cell_length_c 7.62622971 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CuNi _chemical_formula_sum 'V2 Cu1 Ni1' _cell_volume 49.14332877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.26925052 1.26925052 3.92937840 1 Ni Ni1 1 0.00000000 0.00000000 5.69854061 1 V V2 1 1.26925052 1.26925052 7.49373617 1 V V3 1 0.00000000 0.00000000 1.94391909 1 [/CIF]
CuNiV2
P4mm
99
tetragonal
4mm
7,573.031991
false
[CIF] data_NaAl2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92633761 _cell_length_b 4.92633761 _cell_length_c 4.92633761 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAl2Se _chemical_formula_sum 'Na1 Al2 Se1' _cell_volume 84.53907981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.48344673 3.48344673 3.48344673 1 Al Al1 1 1.74172337 1.74172337 1.74172336 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Se Se3 1 5.22517010 5.22517010 5.22517010 1 [/CIF]
Al2NaSe
F-43m
216
cubic
-43m
3,062.481555
false
[CIF] data_Hf2CrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41906633 _cell_length_b 6.41906633 _cell_length_c 6.41906633 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CrO4 _chemical_formula_sum 'Hf4 Cr2 O8' _cell_volume 187.02540035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 2.26948267 2.26948267 2.26948267 1 Hf Hf2 1 3.40422400 3.40422400 5.67370667 1 Hf Hf3 1 5.67370667 3.40422400 3.40422400 1 Hf Hf4 1 3.40422400 5.67370667 3.40422400 1 Hf Hf5 1 5.67370667 5.67370667 5.67370667 1 O O6 1 3.55349627 3.55349627 3.55349627 1 O O7 1 3.55349627 5.52443439 5.52443439 1 O O8 1 5.52443439 3.55349627 5.52443439 1 O O9 1 5.82297894 5.82297894 7.79391706 1 O O10 1 5.52443439 5.52443439 3.55349627 1 O O11 1 5.82297894 7.79391706 5.82297894 1 O O12 1 7.79391706 7.79391706 7.79391706 1 O O13 1 7.79391706 5.82297894 5.82297894 1 [/CIF]
Cr2Hf4O8
Fd-3m
227
cubic
m-3m
8,398.76653
false
[CIF] data_AgTeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41745654 _cell_length_b 3.87378222 _cell_length_c 7.28165796 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.55997699 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgTeSe2 _chemical_formula_sum 'Ag1 Te1 Se2' _cell_volume 96.30189665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.33690792 1.93689111 1.61348414 1 Se Se2 1 1.75531218 1.93689111 5.66090682 1 Te Te3 1 1.54611005 0.00000000 3.63719548 1 [/CIF]
AgSe2Te
P2/m
10
monoclinic
2/m
6,783.215047
false
[CIF] data_ScGa2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10416685 _cell_length_b 5.10416685 _cell_length_c 4.82872093 _cell_angle_alpha 97.50699584 _cell_angle_beta 97.50699584 _cell_angle_gamma 32.29154050 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGa2Re _chemical_formula_sum 'Sc1 Ga2 Re1' _cell_volume 66.58147740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.79127896 -0.00000000 0.00910759 1 Ga Ga1 1 7.25006832 0.00000000 1.21716374 1 Re Re2 1 4.55039908 0.00000000 2.36466937 1 Sc Sc3 1 1.93733221 0.00000000 3.58483220 1 [/CIF]
Ga2ReSc
Cm
8
monoclinic
m
9,242.969679
false
[CIF] data_In2BiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99787457 _cell_length_b 4.99787457 _cell_length_c 4.99787457 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2BiRh _chemical_formula_sum 'In2 Bi1 Rh1' _cell_volume 88.27567761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.53403100 3.53403100 3.53403100 1 In In1 1 1.76701550 1.76701550 1.76701550 1 In In2 1 5.30104650 5.30104650 5.30104650 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiIn2Rh
Fm-3m
225
cubic
m-3m
10,186.478254
false
[CIF] data_LiZrZnCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72364064 _cell_length_b 4.72364064 _cell_length_c 4.72364064 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrZnCd _chemical_formula_sum 'Li1 Zr1 Zn1 Cd1' _cell_volume 74.52732853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.01017750 5.01017750 5.01017750 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 1.67005917 1.67005917 1.67005917 1 Zr Zr3 1 3.34011833 3.34011833 3.34011833 1 [/CIF]
CdLiZnZr
F-43m
216
cubic
-43m
6,148.559564
false
[CIF] data_Li3Sm4(NiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31390030 _cell_length_b 6.12483875 _cell_length_c 7.42147722 _cell_angle_alpha 90.32535926 _cell_angle_beta 90.00669793 _cell_angle_gamma 93.56136643 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Sm4(NiO3)4 _chemical_formula_sum 'Li3 Sm4 Ni4 O12' _cell_volume 241.07482861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.31013070 0.64549422 2.05469293 1 Sm Sm1 1 2.78801581 2.44162430 5.62882183 1 Sm Sm2 1 2.03039008 3.71831291 2.07814338 1 Sm Sm3 1 4.75050395 5.32595390 5.62607303 1 Ni Ni4 1 2.32599392 6.06414253 3.79626673 1 Ni Ni5 1 4.98928153 3.12995095 3.67796303 1 Ni Ni6 1 -0.08658562 2.87814755 7.42019419 1 Ni Ni7 1 2.18587627 5.83388741 7.32129845 1 O O8 1 3.30179976 4.17865186 4.12894136 1 O O9 1 0.56527562 4.96445107 3.36834269 1 O O10 1 4.37247726 1.13917504 7.01167989 1 O O11 1 1.62133291 1.90969141 0.54930782 1 O O12 1 1.52709599 1.96049623 3.46818517 1 O O13 1 4.30482293 1.13486287 4.13839187 1 O O14 1 0.57086170 4.81308934 0.46917023 1 O O15 1 3.33575634 4.13799860 7.07011424 1 O O16 1 0.42220837 3.18765106 5.66291086 1 O O17 1 2.98037147 5.87980555 1.82202516 1 O O18 1 1.87645734 0.26820307 5.59287366 1 O O19 1 4.47351728 2.80381000 1.76490097 1 Li Li20 1 4.24637608 4.58384055 1.17853564 1 Li Li21 1 3.29285495 1.51722050 1.13685671 1 Li Li22 1 0.51615368 1.50059411 5.01678996 1 [/CIF]
Li3Ni4O12Sm4
P1
1
triclinic
1
7,225.782595
false
[CIF] data_NaTcRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40323647 _cell_length_b 4.40323647 _cell_length_c 4.40323647 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTcRh2 _chemical_formula_sum 'Na1 Tc1 Rh2' _cell_volume 60.36719983 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Rh Rh1 1 4.67033755 4.67033755 4.67033755 1 Rh Rh2 1 1.55677918 1.55677919 1.55677919 1 Tc Tc3 1 3.11355837 3.11355837 3.11355837 1 [/CIF]
NaRh2Tc
Fm-3m
225
cubic
m-3m
9,014.336038
false
[CIF] data_GaMoIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41158313 _cell_length_b 4.41158313 _cell_length_c 4.41158313 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaMoIr2 _chemical_formula_sum 'Ga1 Mo1 Ir2' _cell_volume 60.71114244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 1.55973017 1.55973017 1.55973017 1 Ir Ir2 1 4.67919052 4.67919052 4.67919052 1 Mo Mo3 1 3.11946035 3.11946035 3.11946035 1 [/CIF]
GaIr2Mo
Fm-3m
225
cubic
m-3m
15,046.509307
false
[CIF] data_TaAlPdPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49499823 _cell_length_b 4.49499823 _cell_length_c 4.49499823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAlPdPt _chemical_formula_sum 'Ta1 Al1 Pd1 Pt1' _cell_volume 64.22048433 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 3.17844373 3.17844373 3.17844373 1 Pd Pd1 1 1.58922186 1.58922186 1.58922186 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 4.76766559 4.76766559 4.76766559 1 [/CIF]
AlPdPtTa
F-43m
216
cubic
-43m
13,172.340604
false
[CIF] data_MgV2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20548110 _cell_length_b 3.20548110 _cell_length_c 6.42672062 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2Se _chemical_formula_sum 'Mg1 V2 Se1' _cell_volume 66.03525541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.10714571 1 Se Se1 1 1.60274055 1.60274055 5.15867691 1 V V2 1 0.00000000 0.00000000 0.08074815 1 V V3 1 1.60274055 1.60274055 1.29351017 1 [/CIF]
MgSeV2
P4mm
99
tetragonal
4mm
5,158.702973
false
[CIF] data_NaTlNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99399063 _cell_length_b 4.99399063 _cell_length_c 4.99399063 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTlNiSn _chemical_formula_sum 'Na1 Tl1 Ni1 Sn1' _cell_volume 88.07003558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 5.29692696 5.29692696 5.29692696 1 Sn Sn2 1 1.76564232 1.76564232 1.76564232 1 Tl Tl3 1 3.53128464 3.53128464 3.53128464 1 [/CIF]
NaNiSnTl
F-43m
216
cubic
-43m
7,631.961723
false
[CIF] data_Sr2FeCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58771093 _cell_length_b 5.58771093 _cell_length_c 3.63432211 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeCl _chemical_formula_sum 'Sr2 Fe1 Cl1' _cell_volume 113.47267091 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 2.79385547 2.79385547 0.00000000 1 Sr Sr2 1 2.79385547 0.00000000 1.81716106 1 Sr Sr3 1 0.00000000 2.79385547 1.81716106 1 [/CIF]
ClFeSr2
P4/mmm
123
tetragonal
4/mmm
3,900.470115
false
[CIF] data_Al3VNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40098219 _cell_length_b 5.40098219 _cell_length_c 6.30226953 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3VNi2 _chemical_formula_sum 'Al6 V2 Ni4' _cell_volume 159.21100944 _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 -1.34327428 3.89379829 4.36494079 1 Al Al1 1 -0.00000000 1.56717898 4.36494079 1 Al Al2 1 1.34327428 3.89379829 4.36494079 1 Al Al3 1 4.04376538 0.78358949 1.93732875 1 Al Al4 1 1.35721681 0.78358949 1.93732875 1 Al Al5 1 2.70049110 3.11020880 1.93732875 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Ni Ni7 1 2.70049110 0.00000000 0.00000000 1 Ni Ni8 1 -1.35024555 2.33869389 0.00000000 1 Ni Ni9 1 1.35024555 2.33869389 0.00000000 1 V V10 1 0.00000000 3.11825852 2.15934567 1 V V11 1 2.70049110 1.55912926 4.14292387 1 [/CIF]
Al6Ni4V2
P-3m1
164
trigonal
-3m
5,200.292166
false
[CIF] data_BaMn2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35623513 _cell_length_b 3.35623513 _cell_length_c 7.75977701 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2Ga _chemical_formula_sum 'Ba1 Mn2 Ga1' _cell_volume 87.40856673 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.87988850 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 1.67811757 1.67811757 1.29574557 1 Mn Mn3 1 1.67811757 1.67811757 6.46403144 1 [/CIF]
BaGaMn2
P4/mmm
123
tetragonal
4/mmm
6,020.784613
false
[CIF] data_SrCa2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84395224 _cell_length_b 3.84395224 _cell_length_c 9.50570645 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa2Au _chemical_formula_sum 'Sr1 Ca2 Au1' _cell_volume 140.45602178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.92197612 1.92197612 7.31180109 1 Ca Ca1 1 0.00000000 0.00000000 8.89255749 1 Ca Ca2 1 1.92197612 1.92197612 2.20986268 1 Sr Sr3 1 0.00000000 0.00000000 5.35004486 1 [/CIF]
AuCa2Sr
P4mm
99
tetragonal
4mm
4,312.190372
false
[CIF] data_ScTlW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99560183 _cell_length_b 3.99560183 _cell_length_c 4.62783275 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTlW2 _chemical_formula_sum 'Sc1 Tl1 W2' _cell_volume 73.88258156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Tl Tl1 1 1.99780092 1.99780092 0.00000000 1 W W2 1 1.99780092 0.00000000 2.31391637 1 W W3 1 0.00000000 1.99780092 2.31391637 1 [/CIF]
ScTlW2
P4/mmm
123
tetragonal
4/mmm
13,867.741012
false
[CIF] data_TlFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46317577 _cell_length_b 6.46317577 _cell_length_c 6.46317577 _cell_angle_alpha 149.93924834 _cell_angle_beta 149.93924834 _cell_angle_gamma 43.03058692 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlFeSb _chemical_formula_sum 'Tl1 Fe1 Sb1' _cell_volume 67.56772932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.30550560 1 Sb Sb1 1 -0.00000000 0.00000000 7.50064912 1 Tl Tl2 1 0.00000000 0.00000000 4.21948486 1 [/CIF]
FeSbTl
I4mm
107
tetragonal
4mm
9,388.140869
false
[CIF] data_Re2MoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74542114 _cell_length_b 2.74542114 _cell_length_c 7.99296195 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2MoRh _chemical_formula_sum 'Re2 Mo1 Rh1' _cell_volume 60.24564978 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 1.37271057 1.37271057 2.04041167 1 Re Re2 1 1.37271057 1.37271057 5.95255028 1 Rh Rh3 1 0.00000000 0.00000000 3.99648098 1 [/CIF]
MoRe2Rh
P4/mmm
123
tetragonal
4/mmm
15,746.075425
false
[CIF] data_SnTe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35169705 _cell_length_b 3.35169705 _cell_length_c 8.56550479 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnTe2Rh _chemical_formula_sum 'Sn1 Te2 Rh1' _cell_volume 96.22379398 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 0.00000000 0.00000000 4.28275240 1 Te Te2 1 1.67584853 1.67584853 6.91408001 1 Te Te3 1 1.67584853 1.67584853 1.65142478 1 [/CIF]
RhSnTe2
P4/mmm
123
tetragonal
4/mmm
8,228.430127
false
[CIF] data_Hf2GaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63684108 _cell_length_b 4.63684108 _cell_length_c 4.63684108 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaRe _chemical_formula_sum 'Hf2 Ga1 Re1' _cell_volume 70.49391590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 3.27874177 3.27874177 3.27874177 1 Hf Hf2 1 4.91811265 4.91811265 4.91811265 1 Re Re3 1 1.63937089 1.63937089 1.63937088 1 [/CIF]
GaHf2Re
F-43m
216
cubic
-43m
14,437.572183
false
[CIF] data_LaAl2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55399255 _cell_length_b 4.55399255 _cell_length_c 4.77003837 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl2Te _chemical_formula_sum 'La1 Al2 Te1' _cell_volume 98.92510140 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 2.27699628 2.38501918 1 Al Al1 1 2.27699628 0.00000000 2.38501918 1 La La2 1 2.27699628 2.27699628 0.00000000 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2LaTe
P4/mmm
123
tetragonal
4/mmm
5,379.327741
false
[CIF] data_HgGe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92922418 _cell_length_b 4.92922418 _cell_length_c 5.27702483 _cell_angle_alpha 102.74050931 _cell_angle_beta 102.74050931 _cell_angle_gamma 39.92281374 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgGe2Pt _chemical_formula_sum 'Hg1 Ge2 Pt1' _cell_volume 79.98701618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.79938525 0.00000000 4.90558819 1 Ge Ge1 1 6.64065437 0.00000000 1.17322516 1 Hg Hg2 1 4.14322937 0.00000000 2.65183896 1 Pt Pt3 1 1.48678565 -0.00000000 4.09363004 1 [/CIF]
Ge2HgPt
Cm
8
monoclinic
m
11,230.263274
false
[CIF] data_YCrSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86688824 _cell_length_b 4.86688824 _cell_length_c 4.86688824 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCrSe3 _chemical_formula_sum 'Y1 Cr1 Se3' _cell_volume 115.28004054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.43344412 2.43344412 2.43344412 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.00000000 2.43344412 0.00000000 1 Se Se3 1 0.00000000 0.00000000 2.43344412 1 Se Se4 1 2.43344412 0.00000000 0.00000000 1 [/CIF]
CrSe3Y
Pm-3m
221
cubic
m-3m
5,441.719865
false
[CIF] data_BaCuHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94176957 _cell_length_b 3.94176957 _cell_length_c 7.20090111 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuHg2 _chemical_formula_sum 'Ba1 Cu1 Hg2' _cell_volume 111.88434191 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97088478 1.97088478 3.71317562 1 Cu Cu1 1 0.00000000 0.00000000 5.82333827 1 Hg Hg2 1 1.97088478 1.97088478 7.01823643 1 Hg Hg3 1 0.00000000 0.00000000 1.44750253 1 [/CIF]
BaCuHg2
P4mm
99
tetragonal
4mm
8,935.410528
false
[CIF] data_GaSb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04086234 _cell_length_b 3.04086234 _cell_length_c 9.94258573 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.47876918 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSb2W _chemical_formula_sum 'Ga1 Sb2 W1' _cell_volume 89.76561731 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 2.87015277 1 Sb Sb1 1 1.90378646 0.00000000 0.42351478 1 Sb Sb2 1 0.00000000 0.00000000 6.84410108 1 W W3 1 1.90378646 0.00000000 4.77610996 1 [/CIF]
GaSb2W
Cmm2
35
orthorhombic
mm2
9,195.344115
false
[CIF] data_Ta3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62892954 _cell_length_b 4.62892954 _cell_length_c 4.62892954 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3As _chemical_formula_sum 'Ta3 As1' _cell_volume 70.13369392 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ta Ta1 1 1.63657374 1.63657373 1.63657374 1 Ta Ta2 1 3.27314747 3.27314747 3.27314747 1 Ta Ta3 1 4.90972121 4.90972121 4.90972121 1 [/CIF]
AsTa3
Fm-3m
225
cubic
m-3m
14,626.683091
false
[CIF] data_Li4Mn5Fe(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47607600 _cell_length_b 8.59933998 _cell_length_c 8.68745553 _cell_angle_alpha 62.48410689 _cell_angle_beta 63.38805895 _cell_angle_gamma 63.50094323 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mn5Fe(PO4)6 _chemical_formula_sum 'Li4 Mn5 Fe1 P6 O24' _cell_volume 478.69706555 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.27215645 2.07635733 2.63704574 1 Li Li1 1 8.05408334 8.20095556 4.80544887 1 Li Li2 1 9.84844042 4.17189033 6.27336482 1 Li Li3 1 10.75309798 5.71796041 1.93928114 1 Mn Mn4 1 3.97484886 2.52840722 7.27133926 1 Mn Mn5 1 5.68060614 3.61480359 2.57138103 1 Mn Mn6 1 8.04989595 5.14765554 3.68357889 1 Mn Mn7 1 2.39679009 1.53379041 1.08784879 1 Mn Mn8 1 10.61995077 6.67726752 4.82844766 1 Fe Fe9 1 13.73800109 8.66858232 6.22212756 1 P P10 1 5.09817642 6.92877586 3.25340459 1 P P11 1 6.86823991 2.29222730 5.50156231 1 P P12 1 8.29489764 3.53672726 0.40628755 1 P P13 1 7.89313743 6.64431852 6.97595080 1 P P14 1 9.36017464 7.96507638 1.81018261 1 P P15 1 11.02913511 3.29662749 4.05680659 1 O O16 1 10.05208245 8.67356708 5.02031219 1 O O17 1 11.11700532 5.82767770 6.67455213 1 O O18 1 12.10574576 6.47024517 3.36260115 1 O O19 1 5.09041350 7.77322801 1.91080050 1 O O20 1 5.51175495 7.80626706 4.46736514 1 O O21 1 6.10887669 5.77588428 3.14392182 1 O O22 1 5.94123338 2.86175004 6.59890709 1 O O23 1 7.06618224 3.29802688 4.33135377 1 O O24 1 6.88764070 5.52930818 7.29778713 1 O O25 1 7.77280067 3.88812171 1.82513844 1 O O26 1 7.22360368 8.08292471 6.78994237 1 O O27 1 4.09083673 0.59576931 1.37836450 1 O O28 1 12.14226394 9.73714223 6.04931372 1 O O29 1 8.98158819 2.11619948 0.57751628 1 O O30 1 8.46186727 6.33733406 5.54639307 1 O O31 1 9.27439108 4.65890175 0.02390143 1 O O32 1 9.29678765 6.82558385 2.88950409 1 O O33 1 10.25222664 7.32959879 0.65235409 1 O O34 1 10.10898080 4.54870146 4.30966122 1 O O35 1 10.33913349 2.46555305 2.97711085 1 O O36 1 11.06582735 2.58300103 5.48822095 1 O O37 1 3.99193823 3.63108313 3.71946405 1 O O38 1 5.03302618 4.25592486 0.73135282 1 O O39 1 6.27549999 1.52687903 2.25157011 1 [/CIF]
FeLi4Mn5O24P6
P1
1
triclinic
1
3,219.555565
false
[CIF] data_VZnCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52169775 _cell_length_b 4.52169775 _cell_length_c 4.52169775 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZnCuSn _chemical_formula_sum 'V1 Zn1 Cu1 Sn1' _cell_volume 65.37167126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.79598471 4.79598471 4.79598471 1 Sn Sn1 1 1.59866157 1.59866157 1.59866157 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 3.19732314 3.19732314 3.19732314 1 [/CIF]
CuSnVZn
F-43m
216
cubic
-43m
7,584.31892
false
[CIF] data_Ho2PuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94958059 _cell_length_b 4.94958059 _cell_length_c 4.94958059 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2PuOs _chemical_formula_sum 'Ho2 Pu1 Os1' _cell_volume 85.74132729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 1.74994100 1.74994100 1.74994100 1 Ho Ho1 1 5.24982300 5.24982300 5.24982300 1 Os Os2 1 -0.00000000 0.00000000 0.00000000 1 Pu Pu3 1 3.49988200 3.49988200 3.49988200 1 [/CIF]
Ho2OsPu
Fm-3m
225
cubic
m-3m
14,798.025622
false
[CIF] data_Sc2AsPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72588667 _cell_length_b 4.72588667 _cell_length_c 4.72588667 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AsPt _chemical_formula_sum 'Sc2 As1 Pt1' _cell_volume 74.63368923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 1 3.34170651 3.34170651 3.34170651 1 Sc Sc2 1 1.67085325 1.67085326 1.67085326 1 Sc Sc3 1 5.01255976 5.01255976 5.01255976 1 [/CIF]
AsPtSc2
Fm-3m
225
cubic
m-3m
8,007.870835
false
[CIF] data_Sc2TlTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47298746 _cell_length_b 5.47298746 _cell_length_c 5.47298746 _cell_angle_alpha 135.78016674 _cell_angle_beta 118.13256961 _cell_angle_gamma 79.15326497 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2TlTe _chemical_formula_sum 'Sc2 Tl1 Te1' _cell_volume 97.78986531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.05994830 0.00000000 2.04912677 1 Sc Sc1 1 -0.00000000 2.81336777 2.16930499 1 Te Te2 1 -0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 -0.00000000 -0.00000000 4.21843176 1 [/CIF]
Sc2TeTl
Immm
71
orthorhombic
mmm
7,164.068926
false
[CIF] data_NaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65389062 _cell_length_b 2.65389062 _cell_length_c 5.66881032 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.16039340 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMo _chemical_formula_sum 'Na1 Mo1' _cell_volume 37.47998021 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.51916478 0.00000000 2.83440516 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MoNa
Cmmm
65
orthorhombic
mmm
5,270.033169
false
[CIF] data_TcSb2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22046893 _cell_length_b 3.22046893 _cell_length_c 8.19432201 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcSb2As _chemical_formula_sum 'Tc1 Sb2 As1' _cell_volume 84.98675624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.66464082 1 Sb Sb1 1 1.61023447 1.61023447 7.86763414 1 Sb Sb2 1 0.00000000 0.00000000 2.59356454 1 Tc Tc3 1 1.61023447 1.61023447 4.35996553 1 [/CIF]
AsSb2Tc
P4mm
99
tetragonal
4mm
8,154.474378
false
[CIF] data_MnPtCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37078805 _cell_length_b 4.37078805 _cell_length_c 3.66782427 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPtCl2 _chemical_formula_sum 'Mn1 Pt1 Cl2' _cell_volume 70.06933800 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 2.18539403 0.00000000 1.83391214 1 Cl Cl1 1 0.00000000 2.18539403 1.83391214 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 2.18539403 2.18539403 0.00000000 1 [/CIF]
Cl2MnPt
P4/mmm
123
tetragonal
4/mmm
7,605.521307
false
[CIF] data_BaAsAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06618271 _cell_length_b 5.06618271 _cell_length_c 5.06618271 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAsAu _chemical_formula_sum 'Ba1 As1 Au1' _cell_volume 91.94487946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.00000000 0.00000000 0.00000000 1 Au Au1 1 5.37349823 5.37349823 5.37349823 1 Ba Ba2 1 3.58233215 3.58233215 3.58233215 1 [/CIF]
AsAuBa
F-43m
216
cubic
-43m
7,390.490681
false
[CIF] data_AlReW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19968640 _cell_length_b 3.19968640 _cell_length_c 5.98416964 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlReW2 _chemical_formula_sum 'Al1 Re1 W2' _cell_volume 61.26588723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.02022484 1 Re Re1 1 1.59984320 1.59984320 4.45424259 1 W W2 1 0.00000000 0.00000000 5.96337351 1 W W3 1 1.59984320 1.59984320 1.52258316 1 [/CIF]
AlReW2
P4mm
99
tetragonal
4mm
15,743.751449
false
[CIF] data_Tl2(CdSb)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05899576 _cell_length_b 9.05899576 _cell_length_c 11.99011107 _cell_angle_alpha 111.33421877 _cell_angle_beta 111.33421877 _cell_angle_gamma 31.68872526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2(CdSb)3 _chemical_formula_sum 'Tl4 Cd6 Sb6' _cell_volume 478.49824687 _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 2.65779727 -0.00000000 10.30430626 1 Cd Cd1 1 13.17922255 -0.00000000 8.07872697 1 Cd Cd2 1 8.04189050 -0.00000000 7.31794353 1 Cd Cd3 1 4.85337380 -0.00000000 3.78170816 1 Cd Cd4 1 -0.28395826 0.00000000 3.02092471 1 Cd Cd5 1 10.23746702 -0.00000000 0.79534543 1 Sb Sb6 1 5.59823286 -0.00000000 9.03584639 1 Sb Sb7 1 10.37690176 -0.00000000 9.05344833 1 Sb Sb8 1 -0.87019591 0.00000000 5.86377328 1 Sb Sb9 1 13.76546021 -0.00000000 5.23587841 1 Sb Sb10 1 2.51836253 0.00000000 2.04620336 1 Sb Sb11 1 7.29703143 -0.00000000 2.06380530 1 Tl Tl12 1 -0.92453073 -0.00000000 9.86703726 1 Tl Tl13 1 2.65930540 -0.00000000 6.78431623 1 Tl Tl14 1 10.23595889 -0.00000000 4.31533546 1 Tl Tl15 1 13.81979502 -0.00000000 1.23261443 1 [/CIF]
Cd6Sb6Tl4
C2/m
12
monoclinic
2/m
7,712.97785
false
[CIF] data_ZnGaWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53125882 _cell_length_b 4.53125882 _cell_length_c 4.53125882 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaWAu _chemical_formula_sum 'Zn1 Ga1 W1 Au1' _cell_volume 65.78723148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60204192 1.60204192 1.60204192 1 Ga Ga1 1 4.80612576 4.80612576 4.80612576 1 W W2 1 3.20408384 3.20408384 3.20408384 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuGaWZn
F-43m
216
cubic
-43m
13,022.101324
false
[CIF] data_NbTlCdRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74745997 _cell_length_b 4.74745997 _cell_length_c 4.74745997 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTlCdRe _chemical_formula_sum 'Nb1 Tl1 Cd1 Re1' _cell_volume 75.66045303 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.03544171 5.03544171 5.03544171 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 1.67848057 1.67848057 1.67848057 1 Tl Tl3 1 3.35696114 3.35696114 3.35696114 1 [/CIF]
CdNbReTl
F-43m
216
cubic
-43m
13,078.536317
false
[CIF] data_K2CrMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85654799 _cell_length_b 5.85654799 _cell_length_c 5.85654799 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CrMo _chemical_formula_sum 'K2 Cr1 Mo1' _cell_volume 142.03982280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 2.07060240 2.07060240 2.07060240 1 K K2 1 6.21180720 6.21180720 6.21180720 1 Mo Mo3 1 4.14120480 4.14120480 4.14120480 1 [/CIF]
CrK2Mo
Fm-3m
225
cubic
m-3m
2,643.873992
false
[CIF] data_LaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63355500 _cell_length_b 3.63355500 _cell_length_c 3.63355500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaP _chemical_formula_sum 'La1 P1' _cell_volume 47.97281631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81677750 1.81677750 1.81677750 1 P P1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaP
Pm-3m
221
cubic
m-3m
5,880.228076
false
[CIF] data_AlSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73373964 _cell_length_b 4.06089837 _cell_length_c 5.69035434 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.10141412 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSi _chemical_formula_sum 'Al2 Si2' _cell_volume 61.76733607 _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 1.43061910 3.04567378 3.58015907 1 Al Al1 1 0.11017931 1.01522459 1.98374458 1 Si Si2 1 1.45002092 3.04567378 0.80579975 1 Si Si3 1 0.09077749 1.01522459 4.75810390 1 [/CIF]
Al2Si2
P2_1/m
11
monoclinic
2/m
2,960.819575
false
[CIF] data_MnAgSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84263815 _cell_length_b 5.84263815 _cell_length_c 5.84263815 _cell_angle_alpha 138.32822047 _cell_angle_beta 138.32822047 _cell_angle_gamma 60.40068385 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAgSb2 _chemical_formula_sum 'Mn1 Ag1 Sb2' _cell_volume 87.23416900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 2.07818235 2.52481370 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 2.07818235 0.00000000 2.52481370 1 Sb Sb3 1 0.00000000 -0.00000000 5.04962739 1 [/CIF]
AgMnSb2
I-4m2
119
tetragonal
-42m
7,734.59083
false
[CIF] data_MgScTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87687299 _cell_length_b 4.87687299 _cell_length_c 3.38284393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgScTl _chemical_formula_sum 'Mg1 Sc1 Tl1' _cell_volume 69.67796904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.94083654 1 Sc Sc1 1 -0.00000000 2.81566393 1.17836287 1 Tl Tl2 1 2.43843649 1.40783197 2.64648845 1 [/CIF]
MgScTl
P3m1
156
trigonal
3m
6,521.385612
false
[CIF] data_BaBeIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49077121 _cell_length_b 5.49077121 _cell_length_c 5.49077121 _cell_angle_alpha 148.31782238 _cell_angle_beta 121.20784647 _cell_angle_gamma 68.33872666 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBeIr2 _chemical_formula_sum 'Ba1 Be1 Ir2' _cell_volume 73.40479349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.54295982 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 1.49881701 -0.00000000 1.75478074 1 Ir Ir3 1 0.00000000 2.69511264 2.78817908 1 [/CIF]
BaBeIr2
Immm
71
orthorhombic
mmm
12,006.976144
false
[CIF] data_LiNbIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97569306 _cell_length_b 2.97569306 _cell_length_c 10.84650824 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbIn2 _chemical_formula_sum 'Li1 Nb1 In2' _cell_volume 96.04311002 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 10.42842589 1 In In1 1 1.48784653 1.48784653 2.86888115 1 Li Li2 1 0.00000000 0.00000000 5.46849946 1 Nb Nb3 1 1.48784653 1.48784653 8.35046410 1 [/CIF]
In2LiNb
P4mm
99
tetragonal
4mm
5,696.608785
false
[CIF] data_PmPr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40539006 _cell_length_b 7.40539006 _cell_length_c 6.00479400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmPr3 _chemical_formula_sum 'Pm2 Pr6' _cell_volume 285.18364942 _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 Pm Pm0 1 3.70269503 2.13775197 4.50359550 1 Pm Pm1 1 0.00000000 4.27550394 1.50119850 1 Pr Pr2 1 5.55220226 1.06993848 1.50119850 1 Pr Pr3 1 1.85318780 1.06993848 1.50119850 1 Pr Pr4 1 3.70269503 4.27337896 1.50119850 1 Pr Pr5 1 -1.84950723 5.34331744 4.50359550 1 Pr Pr6 1 1.84950723 5.34331744 4.50359550 1 Pr Pr7 1 0.00000000 2.13987695 4.50359550 1 [/CIF]
Pm2Pr6
P6_3/mmc
194
hexagonal
6/mmm
6,611.361727
false
[CIF] data_FeTcHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82227749 _cell_length_b 2.82227749 _cell_length_c 9.13698395 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.61514196 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTcHg2 _chemical_formula_sum 'Fe1 Tc1 Hg2' _cell_volume 68.97089677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 1.64661236 0.00000000 2.15030804 1 Hg Hg2 1 1.64661236 0.00000000 6.98667591 1 Tc Tc3 1 0.00000000 0.00000000 4.56849197 1 [/CIF]
FeHg2Tc
Cmmm
65
orthorhombic
mmm
13,384.565362
false
[CIF] data_BePPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89881959 _cell_length_b 3.89881959 _cell_length_c 3.89881959 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePPt _chemical_formula_sum 'Be1 P1 Pt1' _cell_volume 41.90679239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 P P1 1 4.13532266 4.13532266 4.13532266 1 Pt Pt2 1 2.75688177 2.75688177 2.75688177 1 [/CIF]
BePPt
F-43m
216
cubic
-43m
9,314.547909
false
[CIF] data_Os2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89775100 _cell_length_b 3.89775100 _cell_length_c 3.89775100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Os2O3 _chemical_formula_sum 'Os2 O3' _cell_volume 59.21643730 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94887550 1.94887550 0.00000000 1 O O1 1 1.94887550 0.00000000 1.94887550 1 O O2 1 0.00000000 1.94887550 1.94887550 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 Os Os4 1 1.94887550 1.94887550 1.94887550 1 [/CIF]
O3Os2
Pm-3m
221
cubic
m-3m
12,014.765021
false
[CIF] data_Sc2AlBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85021310 _cell_length_b 5.85021310 _cell_length_c 5.85021310 _cell_angle_alpha 138.28888974 _cell_angle_beta 137.28229921 _cell_angle_gamma 61.23526501 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2AlBi _chemical_formula_sum 'Sc2 Al1 Bi1' _cell_volume 89.36852866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.05249645 1 Bi Bi1 1 -0.00000000 2.13069447 2.47909726 1 Sc Sc2 1 0.00000000 0.00000000 10.06772894 1 Sc Sc3 1 2.08275321 -0.00000000 2.53910777 1 [/CIF]
AlBiSc2
Imm2
44
orthorhombic
mm2
6,054.996336
false
[CIF] data_CrCdFePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35110347 _cell_length_b 4.35110347 _cell_length_c 4.35110347 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCdFePt _chemical_formula_sum 'Cr1 Cd1 Fe1 Pt1' _cell_volume 58.24829741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 3.07669477 3.07669477 3.07669477 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 4.61504216 4.61504216 4.61504216 1 Pt Pt3 1 1.53834738 1.53834738 1.53834739 1 [/CIF]
CdCrFePt
F-43m
216
cubic
-43m
11,840.377324
false
[CIF] data_Cd2AgW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83748843 _cell_length_b 2.83748843 _cell_length_c 9.32109176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.47463101 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2AgW _chemical_formula_sum 'Cd2 Ag1 W1' _cell_volume 73.79665921 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 1.81488370 0.00000000 2.35752343 1 Cd Cd2 1 1.81488370 0.00000000 6.96356833 1 W W3 1 0.00000000 0.00000000 4.66054588 1 [/CIF]
AgCd2W
Cmmm
65
orthorhombic
mmm
11,622.729068
false
[CIF] data_KSrIn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96519989 _cell_length_b 6.96519989 _cell_length_c 6.96519989 _cell_angle_alpha 145.86626189 _cell_angle_beta 129.64417716 _cell_angle_gamma 62.24136063 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrIn2 _chemical_formula_sum 'K1 Sr1 In2' _cell_volume 144.47533072 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 11.58769324 1 In In1 1 0.00000000 2.96320800 3.41703472 1 K K2 1 -0.00000000 0.00000000 6.21073779 1 Sr Sr3 1 2.04419976 -0.00000000 2.63562401 1 [/CIF]
In2KSr
Imm2
44
orthorhombic
mm2
4,095.787383
false
[CIF] data_SrMg2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04854334 _cell_length_b 6.04854334 _cell_length_c 6.04854334 _cell_angle_alpha 146.29452680 _cell_angle_beta 129.02926343 _cell_angle_gamma 62.50841409 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMg2Ru _chemical_formula_sum 'Sr1 Mg2 Ru1' _cell_volume 94.39164323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.75355024 0.00000000 3.11011576 1 Mg Mg1 1 -0.00000000 2.60257078 2.06062533 1 Ru Ru2 1 0.00000000 0.00000000 5.17074109 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mg2RuSr
Immm
71
orthorhombic
mmm
4,174.609466
false
[CIF] data_MgB3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25082430 _cell_length_b 4.25082430 _cell_length_c 4.25082430 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgB3Au _chemical_formula_sum 'Mg1 B3 Au1' _cell_volume 76.81030042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 2.12541215 0.00000000 2.12541215 1 B B2 1 2.12541215 2.12541215 0.00000000 1 B B3 1 0.00000000 2.12541215 2.12541215 1 Au Au4 1 2.12541215 2.12541215 2.12541215 1 [/CIF]
AuB3Mg
Pm-3m
221
cubic
m-3m
5,484.763709
false
[CIF] data_KNbRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47013970 _cell_length_b 7.47013970 _cell_length_c 7.47013970 _cell_angle_alpha 154.75028951 _cell_angle_beta 154.75028951 _cell_angle_gamma 36.00997978 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNbRe _chemical_formula_sum 'K1 Nb1 Re1' _cell_volume 75.75437276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19029898 1 Nb Nb1 1 0.00000000 -0.00000000 4.04539630 1 Re Re2 1 -0.00000000 0.00000000 9.97295266 1 [/CIF]
KNbRe
I4mm
107
tetragonal
4mm
6,975.213533
false
[CIF] data_BTePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60660885 _cell_length_b 6.60660885 _cell_length_c 6.60660885 _cell_angle_alpha 155.02552339 _cell_angle_beta 155.02552339 _cell_angle_gamma 35.61071141 _symmetry_Int_Tables_number 1 _chemical_formula_structural BTePt _chemical_formula_sum 'B1 Te1 Pt1' _cell_volume 51.34274606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.17223950 1 Pt Pt1 1 -0.00000000 0.00000000 5.51839444 1 Te Te2 1 0.00000000 -0.00000000 8.46999670 1 [/CIF]
BPtTe
I4mm
107
tetragonal
4mm
10,785.973064
false
[CIF] data_Sr3NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67011884 _cell_length_b 5.67011884 _cell_length_c 5.67011884 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3NbRu _chemical_formula_sum 'Sr3 Nb1 Ru1' _cell_volume 182.29572497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 2.83505942 2.83505942 2.83505942 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 2.83505942 0.00000000 2.83505942 1 Sr Sr3 1 2.83505942 2.83505942 0.00000000 1 Sr Sr4 1 0.00000000 2.83505942 2.83505942 1 [/CIF]
NbRuSr3
Pm-3m
221
cubic
m-3m
4,161.340899
false
[CIF] data_Mn2GeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15682047 _cell_length_b 4.15682047 _cell_length_c 4.15682047 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2GeMo _chemical_formula_sum 'Mn2 Ge1 Mo1' _cell_volume 50.78889981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 1.46965797 1.46965797 1.46965797 1 Mn Mn2 1 4.40897391 4.40897391 4.40897391 1 Mo Mo3 1 2.93931594 2.93931594 2.93931594 1 [/CIF]
GeMn2Mo
Fm-3m
225
cubic
m-3m
9,104.753761
false
[CIF] data_TiS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34621802 _cell_length_b 3.34621802 _cell_length_c 12.29944395 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiS2 _chemical_formula_sum 'Ti2 S4' _cell_volume 119.26817602 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 -0.00000000 1.93193988 10.73030094 1 S S1 1 1.67310901 0.96596994 4.58057896 1 S S2 1 1.67310901 0.96596994 1.56914301 1 S S3 1 -0.00000000 1.93193988 7.71886499 1 Ti Ti4 1 0.00000000 0.00000000 9.22458296 1 Ti Ti5 1 0.00000000 0.00000000 3.07486099 1 [/CIF]
S4Ti2
P6_3/mmc
194
hexagonal
6/mmm
3,118.608835
false
[CIF] data_TaWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44097519 _cell_length_b 4.44097519 _cell_length_c 4.44097519 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaWAu _chemical_formula_sum 'Ta1 W1 Au1' _cell_volume 61.93270405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.71036551 4.71036551 4.71036551 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 1.57012184 1.57012184 1.57012184 1 [/CIF]
AuTaW
F-43m
216
cubic
-43m
15,061.754895
false
[CIF] data_NaY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31485274 _cell_length_b 7.31485274 _cell_length_c 8.34177848 _cell_angle_alpha 103.39847916 _cell_angle_beta 103.39847916 _cell_angle_gamma 27.54080199 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaY _chemical_formula_sum 'Na3 Y3' _cell_volume 200.42101164 _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 Na Na0 1 12.18491360 0.00000000 8.07909080 1 Na Na1 1 3.41467766 -0.00000000 5.39415764 1 Na Na2 1 5.00720449 0.00000000 2.25321633 1 Y Y3 1 8.77939968 0.00000000 2.73729967 1 Y Y4 1 -0.30927535 -0.00000000 4.97851161 1 Y Y5 1 8.28989705 -0.00000000 7.61114621 1 [/CIF]
Na3Y3
Cm
8
monoclinic
m
2,781.251013
false
[CIF] data_BaTl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26110784 _cell_length_b 6.26110784 _cell_length_c 9.70606432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTl _chemical_formula_sum 'Ba4 Tl4' _cell_volume 329.51574003 _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 Ba Ba0 1 0.00000000 0.00000000 2.42651608 1 Ba Ba1 1 0.00000000 0.00000000 7.27954824 1 Ba Ba2 1 3.13055392 1.80742615 7.27954824 1 Ba Ba3 1 0.00000000 3.61485230 2.42651608 1 Tl Tl4 1 3.13055392 1.80742615 0.89906352 1 Tl Tl5 1 -0.00000000 3.61485230 5.75209568 1 Tl Tl6 1 0.00000000 3.61485230 8.80700080 1 Tl Tl7 1 3.13055392 1.80742615 3.95396864 1 [/CIF]
Ba4Tl4
P6_3/mmc
194
hexagonal
6/mmm
6,887.965992
false
[CIF] data_Mg30AlSiO32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48302424 _cell_length_b 8.48302424 _cell_length_c 8.63687881 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg30AlSiO32 _chemical_formula_sum 'Mg30 Al1 Si1 O32' _cell_volume 621.52448408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.24151212 0.00000000 0.00000000 1 Mg Mg1 1 4.24151212 0.00000000 4.31843941 1 Mg Mg2 1 0.00000000 4.24151212 0.00000000 1 Mg Mg3 1 0.00000000 4.24151212 4.31843941 1 Mg Mg4 1 0.00000000 0.00000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 4.31843941 1 Mg Mg6 1 4.24151212 6.34588780 2.16075206 1 Mg Mg7 1 4.24151212 6.34588780 6.47612675 1 Mg Mg8 1 4.24151212 2.13713644 2.16075206 1 Mg Mg9 1 4.24151212 2.13713644 6.47612675 1 Mg Mg10 1 0.00000000 6.36166767 2.16426494 1 Mg Mg11 1 0.00000000 6.36166767 6.47261387 1 Mg Mg12 1 0.00000000 2.12135657 2.16426494 1 Mg Mg13 1 0.00000000 2.12135657 6.47261387 1 Mg Mg14 1 6.34588780 4.24151212 2.16075206 1 Mg Mg15 1 6.34588780 4.24151212 6.47612675 1 Mg Mg16 1 6.36166767 0.00000000 2.16426494 1 Mg Mg17 1 6.36166767 0.00000000 6.47261387 1 Mg Mg18 1 2.13713644 4.24151212 2.16075206 1 Mg Mg19 1 2.13713644 4.24151212 6.47612675 1 Mg Mg20 1 2.12135657 0.00000000 2.16426494 1 Mg Mg21 1 2.12135657 0.00000000 6.47261387 1 Mg Mg22 1 6.36191758 6.36191758 0.00000000 1 Mg Mg23 1 6.37101070 6.37101070 4.31843941 1 Mg Mg24 1 6.36191758 2.12110666 0.00000000 1 Mg Mg25 1 6.37101070 2.11201354 4.31843941 1 Mg Mg26 1 2.12110666 6.36191758 0.00000000 1 Mg Mg27 1 2.11201354 6.37101070 4.31843941 1 Mg Mg28 1 2.12110666 2.12110666 0.00000000 1 Mg Mg29 1 2.11201354 2.11201354 4.31843941 1 Al Al30 1 4.24151212 4.24151212 0.00000000 1 Si Si31 1 4.24151212 4.24151212 4.31843941 1 O O32 1 6.30956773 4.24151212 0.00000000 1 O O33 1 6.46872767 4.24151212 4.31843941 1 O O34 1 6.35487819 0.00000000 0.00000000 1 O O35 1 6.37720382 0.00000000 4.31843941 1 O O36 1 2.17345651 4.24151212 0.00000000 1 O O37 1 2.01429657 4.24151212 4.31843941 1 O O38 1 2.12814605 0.00000000 0.00000000 1 O O39 1 2.10582042 0.00000000 4.31843941 1 O O40 1 6.36257484 6.36257484 2.16396524 1 O O41 1 6.36257484 6.36257484 6.47291357 1 O O42 1 6.36257484 2.12044940 2.16396524 1 O O43 1 6.36257484 2.12044940 6.47291357 1 O O44 1 2.12044940 6.36257484 2.16396524 1 O O45 1 2.12044940 6.36257484 6.47291357 1 O O46 1 2.12044940 2.12044940 2.16396524 1 O O47 1 2.12044940 2.12044940 6.47291357 1 O O48 1 4.24151212 4.24151212 1.77022617 1 O O49 1 4.24151212 4.24151212 6.86665264 1 O O50 1 4.24151212 0.00000000 2.12662049 1 O O51 1 4.24151212 0.00000000 6.51025832 1 O O52 1 0.00000000 4.24151212 2.12662049 1 O O53 1 0.00000000 4.24151212 6.51025832 1 O O54 1 0.00000000 0.00000000 2.15058326 1 O O55 1 0.00000000 0.00000000 6.48629555 1 O O56 1 4.24151212 6.30956773 0.00000000 1 O O57 1 4.24151212 6.46872767 4.31843941 1 O O58 1 4.24151212 2.17345651 0.00000000 1 O O59 1 4.24151212 2.01429657 4.31843941 1 O O60 1 0.00000000 6.35487819 0.00000000 1 O O61 1 0.00000000 6.37720382 4.31843941 1 O O62 1 0.00000000 2.12814605 0.00000000 1 O O63 1 0.00000000 2.10582042 4.31843941 1 [/CIF]
AlMg30O32Si
P4/mmm
123
tetragonal
4/mmm
3,463.077005
true
[CIF] data_Co2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12974306 _cell_length_b 3.12974306 _cell_length_c 6.78593691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2C _chemical_formula_sum 'Co4 C2' _cell_volume 57.56490849 _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 1.80695800 1.69648423 1 C C1 1 1.56487153 0.90347900 5.08945268 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.00000000 0.00000000 3.39296846 1 Co Co4 1 1.56487153 0.90347900 1.69648423 1 Co Co5 1 0.00000000 1.80695800 5.08945268 1 [/CIF]
C2Co4
P6_3/mmc
194
hexagonal
6/mmm
7,492.967073
false
[CIF] data_KTaOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81791011 _cell_length_b 4.81791011 _cell_length_c 3.07434960 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTaOs2 _chemical_formula_sum 'K1 Ta1 Os2' _cell_volume 71.36259557 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 0.00000000 2.40895505 1.53717480 1 Os Os2 1 2.40895505 0.00000000 1.53717480 1 Ta Ta3 1 2.40895505 2.40895505 0.00000000 1 [/CIF]
KOs2Ta
P4/mmm
123
tetragonal
4/mmm
13,973.202119
false
[CIF] data_HfHgMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61826766 _cell_length_b 4.61826766 _cell_length_c 4.61826766 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfHgMo _chemical_formula_sum 'Hf1 Hg1 Mo1' _cell_volume 69.65018931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.89841257 4.89841257 4.89841257 1 Hg Hg1 1 1.63280419 1.63280419 1.63280419 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfHgMo
F-43m
216
cubic
-43m
11,325.489364
false
[CIF] data_Y2InIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12981695 _cell_length_b 5.12981695 _cell_length_c 5.12981695 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2InIr _chemical_formula_sum 'Y2 In1 Ir1' _cell_volume 95.45322503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 3.62732835 3.62732835 3.62732835 1 Y Y2 1 5.44099253 5.44099253 5.44099253 1 Y Y3 1 1.81366417 1.81366417 1.81366418 1 [/CIF]
InIrY2
Fm-3m
225
cubic
m-3m
8,434.569774
false