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_ScBeGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29060138 _cell_length_b 3.29060138 _cell_length_c 6.00544660 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBeGe2 _chemical_formula_sum 'Sc1 Be1 Ge2' _cell_volume 65.02732075 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.64530069 1.64530069 1.25449534 1 Ge Ge2 1 1.64530069 1.64530069 4.75095126 1 Sc Sc3 1 0.00000000 0.00000000 3.00272330 1 [/CIF]
BeGe2Sc
P4/mmm
123
tetragonal
4/mmm
5,088.00363
false
[CIF] data_Ni2RuBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60131394 _cell_length_b 4.60131394 _cell_length_c 4.55981532 _cell_angle_alpha 103.36397627 _cell_angle_beta 103.36397627 _cell_angle_gamma 36.75962063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2RuBr _chemical_formula_sum 'Ni2 Ru1 Br1' _cell_volume 56.03585302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 6.26900546 0.00000000 1.21041263 1 Ni Ni2 1 1.35357736 0.00000000 3.21208652 1 Ru Ru3 1 3.81129141 -0.00000000 2.21124958 1 [/CIF]
BrNi2Ru
C2/m
12
monoclinic
2/m
8,841.478047
false
[CIF] data_SnRu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94907461 _cell_length_b 4.37777062 _cell_length_c 5.24461669 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnRu2Cl _chemical_formula_sum 'Sn1 Ru2 Cl1' _cell_volume 67.70995343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 2.18888531 2.62230834 1 Ru Ru2 1 1.47453730 2.18888531 0.00000000 1 Sn Sn3 1 1.47453730 0.00000000 2.62230834 1 [/CIF]
ClRu2Sn
Pmmm
47
orthorhombic
mmm
8,738.080904
false
[CIF] data_NaLiInBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35469322 _cell_length_b 5.35469322 _cell_length_c 5.35469322 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLiInBi _chemical_formula_sum 'Na1 Li1 In1 Bi1' _cell_volume 108.56473742 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.78633989 3.78633989 3.78633989 1 In In1 1 1.89316995 1.89316994 1.89316994 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Na Na3 1 5.67950984 5.67950984 5.67950984 1 [/CIF]
BiInLiNa
F-43m
216
cubic
-43m
5,410.42256
false
[CIF] data_TiTc4Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07833134 _cell_length_b 5.07833134 _cell_length_c 5.07833134 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTc4Ni _chemical_formula_sum 'Ti1 Tc4 Ni1' _cell_volume 92.60791429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79546126 1.79546126 1.79546126 1 Tc Tc1 1 2.69902135 2.69902135 4.48282371 1 Tc Tc2 1 2.69902135 4.48282371 2.69902135 1 Tc Tc3 1 4.48282371 2.69902135 2.69902135 1 Tc Tc4 1 4.48282371 4.48282371 4.48282371 1 Ti Ti5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NiTc4Ti
F-43m
216
cubic
-43m
9,004.609916
false
[CIF] data_SrRhAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56425265 _cell_length_b 3.56425265 _cell_length_c 6.75458726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrRhAu2 _chemical_formula_sum 'Sr1 Rh1 Au2' _cell_volume 85.80958051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78212632 1.78212632 1.99490669 1 Au Au1 1 1.78212632 1.78212632 4.75968057 1 Rh Rh2 1 0.00000000 0.00000000 3.37729363 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2RhSr
P4/mmm
123
tetragonal
4/mmm
11,310.117069
false
[CIF] data_V2FeSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35664446 _cell_length_b 4.35664446 _cell_length_c 4.35664446 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2FeSn _chemical_formula_sum 'V2 Fe1 Sn1' _cell_volume 58.47111281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sn Sn1 1 3.08061284 3.08061284 3.08061284 1 V V2 1 4.62091926 4.62091926 4.62091926 1 V V3 1 1.54030642 1.54030642 1.54030642 1 [/CIF]
FeSnV2
Fm-3m
225
cubic
m-3m
7,850.647549
false
[CIF] data_Mn2FeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81799582 _cell_length_b 2.81799582 _cell_length_c 6.44769616 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2FeBr _chemical_formula_sum 'Mn2 Fe1 Br1' _cell_volume 51.20180282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40899791 1.40899791 3.21527226 1 Fe Fe1 1 0.00000000 0.00000000 5.02602693 1 Mn Mn2 1 1.40899791 1.40899791 0.02897040 1 Mn Mn3 1 0.00000000 0.00000000 1.40127458 1 [/CIF]
BrFeMn2
P4mm
99
tetragonal
4mm
7,965.931573
false
[CIF] data_As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99503174 _cell_length_b 2.99503174 _cell_length_c 4.97112192 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As _chemical_formula_sum As2 _cell_volume 38.61783339 _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 As As0 1 -0.00000000 1.72918238 1.24278048 1 As As1 1 1.49751587 0.86459119 3.72834144 1 [/CIF]
As2
P6_3/mmc
194
hexagonal
6/mmm
6,443.149853
false
[CIF] data_Zn(NiO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89471229 _cell_length_b 5.89471229 _cell_length_c 5.89471229 _cell_angle_alpha 119.63202239 _cell_angle_beta 119.27380649 _cell_angle_gamma 90.95049637 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(NiO2)2 _chemical_formula_sum 'Zn2 Ni4 O8' _cell_volume 146.00894205 _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 Zn Zn0 1 -1.48186703 1.48982407 2.06673719 1 Zn Zn1 1 1.48186703 1.48982407 2.06673719 1 Ni Ni2 1 2.96373406 1.48982407 -1.08502049 1 Ni Ni3 1 -0.00000000 1.48982407 5.21849487 1 Ni Ni4 1 0.00000000 2.97964814 0.00000000 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 2.96373406 0.04169720 2.18122616 1 O O7 1 1.41132423 4.46947221 0.01660830 1 O O8 1 2.96373406 2.93795094 2.18122616 1 O O9 1 1.55240983 1.48982407 4.15008268 1 O O10 1 1.41132423 1.48982407 -0.01660830 1 O O11 1 1.55240983 -1.48982407 4.11686608 1 O O12 1 0.00000000 0.04169720 1.95224822 1 O O13 1 -0.00000000 2.93795094 1.95224822 1 [/CIF]
Ni4O8Zn2
Imma
74
orthorhombic
mmm
5,612.833306
false
[CIF] data_KCo2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91551083 _cell_length_b 5.91551083 _cell_length_c 5.91551083 _cell_angle_alpha 152.23367624 _cell_angle_beta 125.87829199 _cell_angle_gamma 61.90594460 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCo2Au _chemical_formula_sum 'K1 Co2 Au1' _cell_volume 77.51305283 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 -0.00000000 2.69118229 2.99765329 1 Co Co1 1 -0.00000000 -0.00000000 0.21385220 1 Co Co2 1 1.41938398 -0.00000000 1.92643074 1 K K3 1 0.00000000 -0.00000000 5.00822667 1 [/CIF]
AuCo2K
Imm2
44
orthorhombic
mm2
7,582.164048
false
[CIF] data_YHf2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88961474 _cell_length_b 5.88961474 _cell_length_c 4.91097456 _cell_angle_alpha 114.45297498 _cell_angle_beta 114.45297498 _cell_angle_gamma 34.86589774 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHf2Ir _chemical_formula_sum 'Y1 Hf2 Ir1' _cell_volume 87.73831479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 9.13282204 0.00000000 4.34126329 1 Hf Hf1 1 0.83753693 0.00000000 3.08669516 1 Ir Ir2 1 4.59172694 0.00000000 2.42406738 1 Y Y3 1 8.20651305 0.00000000 1.20961429 1 [/CIF]
Hf2IrY
Cm
8
monoclinic
m
12,076.7616
false
[CIF] data_Sr2AlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73095952 _cell_length_b 5.73095952 _cell_length_c 5.73095952 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2AlCl _chemical_formula_sum 'Sr2 Al1 Cl1' _cell_volume 133.09661950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cl Cl1 1 6.07860051 6.07860051 6.07860051 1 Sr Sr2 1 4.05240034 4.05240034 4.05240034 1 Sr Sr3 1 2.02620017 2.02620017 2.02620017 1 [/CIF]
AlClSr2
F-43m
216
cubic
-43m
2,965.273333
false
[CIF] data_ScHgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90029679 _cell_length_b 4.90029679 _cell_length_c 4.90029679 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScHgAs2 _chemical_formula_sum 'Sc1 Hg1 As2' _cell_volume 83.20552299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 5.19754963 5.19754964 5.19754964 1 As As1 1 1.73251654 1.73251654 1.73251654 1 Hg Hg2 1 3.46503309 3.46503309 3.46503309 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2HgSc
Fm-3m
225
cubic
m-3m
7,890.811131
false
[CIF] data_B7TeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26731238 _cell_length_b 6.22806652 _cell_length_c 6.38837367 _cell_angle_alpha 75.26521392 _cell_angle_beta 85.28666486 _cell_angle_gamma 85.29666172 _symmetry_Int_Tables_number 1 _chemical_formula_structural B7TeP _chemical_formula_sum 'B14 Te2 P2' _cell_volume 201.58798497 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 5.54173651 1.61598285 5.84986127 1 B B1 1 2.29716287 4.95042188 2.60975491 1 B B2 1 3.42543648 5.75913662 4.99046699 1 B B3 1 2.82004962 2.49361308 5.68741090 1 B B4 1 2.33112779 7.27909282 5.64050568 1 B B5 1 2.53981532 2.17069044 2.87017325 1 B B6 1 2.83815290 1.35131550 4.32186028 1 B B7 1 1.38926784 3.44660046 3.00658737 1 B B8 1 4.30903632 2.21821129 4.85730587 1 B B9 1 3.92970010 5.07427618 3.46935612 1 B B10 1 3.75189713 2.47156519 1.57450495 1 B B11 1 2.18101567 3.25060152 1.60352778 1 B B12 1 3.82148306 1.00038713 0.51387391 1 B B13 1 3.53559941 3.79669303 0.41910037 1 P P14 1 3.15332113 5.59462144 1.01120167 1 P P15 1 4.74977823 3.30259805 3.25215236 1 Te Te16 1 5.82652685 6.32659521 2.92365543 1 Te Te17 1 1.67000782 4.43199304 5.72026613 1 [/CIF]
B14P2Te2
P1
1
triclinic
1
3,859.183787
false
[CIF] data_BeZnSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56051229 _cell_length_b 4.56051229 _cell_length_c 3.29297729 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeZnSe2 _chemical_formula_sum 'Be1 Zn1 Se2' _cell_volume 68.48823851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 0.00000000 2.28025615 1.64648865 1 Se Se2 1 2.28025615 0.00000000 1.64648865 1 Zn Zn3 1 2.28025615 2.28025615 0.00000000 1 [/CIF]
BeSe2Zn
P4/mmm
123
tetragonal
4/mmm
5,632.55038
false
[CIF] data_Al2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35128194 _cell_length_b 6.35128194 _cell_length_c 6.35128194 _cell_angle_alpha 130.48460245 _cell_angle_beta 130.48460245 _cell_angle_gamma 72.63322752 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Br _chemical_formula_sum 'Al4 Br2' _cell_volume 144.81833391 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.99257455 1.66722648 -0.00000000 1 Al Al1 1 1.66722648 0.99257455 5.11758725 1 Al Al2 1 3.65237558 0.99257455 -0.00000000 1 Al Al3 1 -0.99257455 1.66722648 5.11758725 1 Br Br4 1 -0.00000000 -0.00000000 7.67638088 1 Br Br5 1 0.00000000 0.00000000 2.55879362 1 [/CIF]
Al4Br2
I4/mcm
140
tetragonal
4/mmm
3,069.936042
false
[CIF] data_CaMgVRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62754538 _cell_length_b 4.62754538 _cell_length_c 4.62754538 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgVRu _chemical_formula_sum 'Ca1 Mg1 V1 Ru1' _cell_volume 70.07079774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.90825308 4.90825308 4.90825308 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.63608436 1.63608436 1.63608436 1 V V3 1 3.27216872 3.27216872 3.27216872 1 [/CIF]
CaMgRuV
F-43m
216
cubic
-43m
5,128.120881
false
[CIF] data_MgVMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63064700 _cell_length_b 2.63064700 _cell_length_c 9.35151142 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVMo2 _chemical_formula_sum 'Mg1 V1 Mo2' _cell_volume 64.71529851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.99816392 1 Mo Mo1 1 1.31532350 1.31532350 0.03222269 1 Mo Mo2 1 0.00000000 0.00000000 2.39015851 1 V V3 1 1.31532350 1.31532350 4.60672192 1 [/CIF]
MgMo2V
P4mm
99
tetragonal
4mm
6,855.263296
false
[CIF] data_Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46102465 _cell_length_b 2.46102465 _cell_length_c 3.89909600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe _chemical_formula_sum Fe2 _cell_volume 20.45156224 _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 Fe Fe0 1 -0.00000000 1.42087325 0.97477400 1 Fe Fe1 1 1.23051233 0.71043662 2.92432200 1 [/CIF]
Fe2
P6_3/mmc
194
hexagonal
6/mmm
9,068.710333
false
[CIF] data_TiNb2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57933906 _cell_length_b 4.32529296 _cell_length_c 4.44828181 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb2Al _chemical_formula_sum 'Ti1 Nb2 Al1' _cell_volume 68.86692018 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 2.16264648 2.22414091 1 Nb Nb2 1 1.78966953 0.00000000 2.22414091 1 Ti Ti3 1 1.78966953 2.16264648 0.00000000 1 [/CIF]
AlNb2Ti
Pmmm
47
orthorhombic
mmm
6,285.140505
false
[CIF] data_ScMn2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92172450 _cell_length_b 3.43800934 _cell_length_c 5.95933958 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScMn2Al _chemical_formula_sum 'Sc1 Mn2 Al1' _cell_volume 59.86106621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 1.46086225 1.71900467 1.32750117 1 Mn Mn2 1 1.46086225 1.71900467 4.63183841 1 Sc Sc3 1 0.00000000 0.00000000 2.97966979 1 [/CIF]
AlMn2Sc
Pmmm
47
orthorhombic
mmm
5,043.486628
false
[CIF] data_Na2ScZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28012783 _cell_length_b 5.28012783 _cell_length_c 6.38170790 _cell_angle_alpha 97.65721342 _cell_angle_beta 97.65721342 _cell_angle_gamma 35.26168097 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ScZn _chemical_formula_sum 'Na2 Sc1 Zn1' _cell_volume 101.70664821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.75845947 -0.00000000 6.30090284 1 Na Na1 1 1.84606724 -0.00000000 4.77440407 1 Sc Sc2 1 4.46128692 0.00000000 2.80973773 1 Zn Zn3 1 7.31680900 -0.00000000 1.91252004 1 [/CIF]
Na2ScZn
Cm
8
monoclinic
m
2,552.123356
false
[CIF] data_Li2LaMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.07122743 _cell_length_b 11.07122743 _cell_length_c 11.07122743 _cell_angle_alpha 15.21637752 _cell_angle_beta 15.21637752 _cell_angle_gamma 15.21637752 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2LaMo _chemical_formula_sum 'Li2 La1 Mo1' _cell_volume 81.43397954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 16.41162347 1 Li Li1 1 -0.00000000 0.00000000 8.57975714 1 Li Li2 1 -0.00000000 -0.00000000 24.24348980 1 Mo Mo3 1 0.00000000 -0.00000000 -0.00000000 1 [/CIF]
LaLi2Mo
R-3m
166
trigonal
-3m
5,072.267056
false
[CIF] data_MnRh2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79667181 _cell_length_b 4.79667181 _cell_length_c 4.79667181 _cell_angle_alpha 131.33910884 _cell_angle_beta 129.64876404 _cell_angle_gamma 72.62683407 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnRh2Pb _chemical_formula_sum 'Mn1 Rh2 Pb1' _cell_volume 62.34318528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.00000000 0.00000000 3.86510839 1 Rh Rh2 1 1.97622206 0.00000000 1.90460683 1 Rh Rh3 1 0.00000000 2.04047640 1.96050156 1 [/CIF]
MnPbRh2
Immm
71
orthorhombic
mmm
12,464.035434
false
[CIF] data_Zr2CrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38527956 _cell_length_b 3.38527956 _cell_length_c 5.97066319 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CrP _chemical_formula_sum 'Zr2 Cr1 P1' _cell_volume 68.42450290 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.98533159 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 1.69263978 1.69263978 1.45865684 1 Zr Zr3 1 1.69263978 1.69263978 4.51200635 1 [/CIF]
CrPZr2
P4/mmm
123
tetragonal
4/mmm
6,441.211995
false
[CIF] data_CrCu2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21955901 _cell_length_b 3.32348948 _cell_length_c 6.41048303 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.85830264 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCu2Br _chemical_formula_sum 'Cr1 Cu2 Br1' _cell_volume 67.58042616 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.62262762 1.66174474 3.25730253 1 Cr Cr1 1 0.32075153 0.00000000 4.95753896 1 Cu Cu2 1 3.03968363 1.66174474 0.10730559 1 Cu Cu3 1 1.41950601 0.00000000 1.15159348 1 [/CIF]
BrCrCu2
Pm
6
monoclinic
m
6,363.773128
false
[CIF] data_La2ReP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23823089 _cell_length_b 3.23823089 _cell_length_c 9.02051228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ReP _chemical_formula_sum 'La2 Re1 P1' _cell_volume 94.59034830 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 8.37164329 1 La La1 1 1.61911545 1.61911545 2.94349608 1 P P2 1 0.00000000 0.00000000 5.12084803 1 Re Re3 1 1.61911545 1.61911545 6.11529330 1 [/CIF]
La2PRe
P4mm
99
tetragonal
4mm
8,689.608122
false
[CIF] data_NaVReOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38539357 _cell_length_b 4.38539357 _cell_length_c 4.38539357 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVReOs _chemical_formula_sum 'Na1 V1 Re1 Os1' _cell_volume 59.63630511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Os Os1 1 3.10094153 3.10094153 3.10094153 1 Re Re2 1 1.55047076 1.55047076 1.55047077 1 V V3 1 4.65141229 4.65141229 4.65141230 1 [/CIF]
NaOsReV
F-43m
216
cubic
-43m
12,540.248832
false
[CIF] data_BaSrW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09758399 _cell_length_b 4.09758399 _cell_length_c 6.63696035 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSrW2 _chemical_formula_sum 'Ba1 Sr1 W2' _cell_volume 111.43585553 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.31848017 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 2.04879200 2.04879200 1.28882980 1 W W3 1 2.04879200 2.04879200 5.34813055 1 [/CIF]
BaSrW2
P4/mmm
123
tetragonal
4/mmm
8,830.912463
false
[CIF] data_KAl2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55600373 _cell_length_b 6.55600373 _cell_length_c 6.55600373 _cell_angle_alpha 156.03555691 _cell_angle_beta 125.03110788 _cell_angle_gamma 60.80268219 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAl2Re _chemical_formula_sum 'K1 Al2 Re1' _cell_volume 93.14532773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.36107993 -0.00000000 3.44194627 1 Al Al1 1 -0.00000000 3.02564687 2.21261891 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.00000000 -0.00000000 5.65456518 1 [/CIF]
Al2KRe
Immm
71
orthorhombic
mmm
4,978.629221
false
[CIF] data_Na2PCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14097260 _cell_length_b 5.14097260 _cell_length_c 5.14097260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PCl _chemical_formula_sum 'Na2 P1 Cl1' _cell_volume 96.07731789 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.45282489 5.45282489 5.45282489 1 Na Na1 1 1.81760830 1.81760830 1.81760830 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 3.63521659 3.63521659 3.63521659 1 [/CIF]
ClNa2P
F-43m
216
cubic
-43m
1,942.758785
false
[CIF] data_GaFeSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92115289 _cell_length_b 4.65920605 _cell_length_c 4.65920605 _cell_angle_alpha 40.42090354 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaFeSi2 _chemical_formula_sum 'Ga1 Fe1 Si2' _cell_volume 55.19237378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.11315297 1 Ga Ga1 1 1.96057644 0.00000000 3.54285036 1 Si Si2 1 0.00000000 -0.00000000 0.90020151 1 Si Si3 1 1.96057644 -0.00000000 5.91938528 1 [/CIF]
FeGaSi2
Amm2
38
orthorhombic
mm2
5,467.86989
false
[CIF] data_TaBeRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19372105 _cell_length_b 4.19372105 _cell_length_c 3.15069751 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBeRu2 _chemical_formula_sum 'Ta1 Be1 Ru2' _cell_volume 55.41225049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.00000000 2.09686052 1.57534876 1 Ru Ru2 1 2.09686052 0.00000000 1.57534876 1 Ta Ta3 1 2.09686052 2.09686052 0.00000000 1 [/CIF]
BeRu2Ta
P4/mmm
123
tetragonal
4/mmm
11,750.063664
false
[CIF] data_LaScTlRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10514615 _cell_length_b 5.10514615 _cell_length_c 5.10514615 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaScTlRu _chemical_formula_sum 'La1 Sc1 Tl1 Ru1' _cell_volume 94.08264973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 3.60988346 3.60988346 3.60988346 1 Ru Ru1 1 5.41482519 5.41482519 5.41482519 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 1.80494173 1.80494173 1.80494173 1 [/CIF]
LaRuScTl
F-43m
216
cubic
-43m
8,636.301674
false
[CIF] data_KCaBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11146258 _cell_length_b 4.11146258 _cell_length_c 7.94153159 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaBe _chemical_formula_sum 'K1 Ca1 Be1' _cell_volume 116.25926772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.22842632 1 Ca Ca1 1 2.05573129 1.18687701 1.93450270 1 K K2 1 -0.00000000 2.37375403 5.77860249 1 [/CIF]
BeCaK
P3m1
156
trigonal
3m
1,259.602115
false
[CIF] data_SrGeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91037387 _cell_length_b 5.86758850 _cell_length_c 3.58362972 _cell_angle_alpha 72.93883880 _cell_angle_beta 71.63554674 _cell_angle_gamma 35.42561446 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGeP _chemical_formula_sum 'Sr1 Ge1 P1' _cell_volume 68.21702703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.48379523 2.58324664 0.47121309 1 P P1 1 2.48379523 2.58324664 6.64107950 1 Sr Sr2 1 2.48379523 2.58324664 3.51961337 1 [/CIF]
GePSr
Fmm2
42
orthorhombic
mm2
4,655.01278
false
[CIF] data_NaTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63730755 _cell_length_b 5.63730755 _cell_length_c 5.63730755 _cell_angle_alpha 27.84689154 _cell_angle_beta 27.84689154 _cell_angle_gamma 27.84689154 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTc _chemical_formula_sum 'Na1 Tc1' _cell_volume 34.51769775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Tc Tc1 1 -0.00000000 0.00000000 8.12300314 1 [/CIF]
NaTc
R-3m
166
trigonal
-3m
5,864.035789
false
[CIF] data_NaInBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84661743 _cell_length_b 4.84661743 _cell_length_c 5.03694233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInBi2 _chemical_formula_sum 'Na1 In1 Bi2' _cell_volume 118.31626659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.42330871 2.51847116 1 Bi Bi1 1 2.42330871 0.00000000 2.51847116 1 In In2 1 2.42330871 2.42330871 0.00000000 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2InNa
P4/mmm
123
tetragonal
4/mmm
7,800.195563
false
[CIF] data_Zr2InBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34504133 _cell_length_b 3.34504133 _cell_length_c 8.67897432 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.38577521 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InBi _chemical_formula_sum 'Zr2 In1 Bi1' _cell_volume 95.52060772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.33948716 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 2.14151240 0.00000000 2.10645971 1 Zr Zr3 1 2.14151240 0.00000000 6.57251461 1 [/CIF]
BiInZr2
Cmmm
65
orthorhombic
mmm
8,800.634173
false
[CIF] data_LaAlZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28831691 _cell_length_b 3.28831691 _cell_length_c 7.48261704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlZn _chemical_formula_sum 'La1 Al1 Zn1' _cell_volume 70.06989736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 7.24860418 1 La La1 1 1.64415845 0.94925533 2.49894657 1 Zn Zn2 1 -0.00000000 1.89851065 5.21768334 1 [/CIF]
AlLaZn
P3m1
156
trigonal
3m
5,480.640299
false
[CIF] data_Mg4Si7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57138527 _cell_length_b 4.32657691 _cell_length_c 13.65338110 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.67084426 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Si7 _chemical_formula_sum 'Mg8 Si14' _cell_volume 388.02247439 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.20220213 2.16328845 12.64375589 1 Mg Mg1 1 2.30821765 2.16328845 6.93209519 1 Mg Mg2 1 1.13084527 0.00000000 4.54245921 1 Mg Mg3 1 3.48193832 0.00000000 8.99365708 1 Mg Mg4 1 3.49189412 2.16328845 11.65870115 1 Mg Mg5 1 4.01691707 0.00000000 2.58056557 1 Mg Mg6 1 4.48657303 0.00000000 5.69643001 1 Mg Mg7 1 0.23934282 0.00000000 8.01047206 1 Si Si8 1 2.12494553 0.00000000 13.35443977 1 Si Si9 1 4.67886945 0.00000000 13.32534313 1 Si Si10 1 3.06043144 2.16328845 0.74682266 1 Si Si11 1 1.50754698 2.16328845 2.58060651 1 Si Si12 1 4.78815191 2.16328845 7.66925536 1 Si Si13 1 -0.11981786 2.16328845 5.97806139 1 Si Si14 1 5.47722899 2.16328845 1.10389784 1 Si Si15 1 5.49786885 0.00000000 11.00651078 1 Si Si16 1 1.57817044 2.16328845 9.70322186 1 Si Si17 1 0.58834041 0.00000000 1.56418963 1 Si Si18 1 3.17530140 2.16328845 4.34648002 1 Si Si19 1 1.40878524 0.00000000 11.01528617 1 Si Si20 1 5.70923849 2.16328845 9.83119518 1 Si Si21 1 5.61111803 2.16328845 3.71227716 1 [/CIF]
Mg8Si14
Pm
6
monoclinic
m
2,514.790998
false
[CIF] data_Ir2PtCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79319824 _cell_length_b 4.79319824 _cell_length_c 2.77401780 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.42157411 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ir2PtCl _chemical_formula_sum 'Ir2 Pt1 Cl1' _cell_volume 61.99174030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ir Ir1 1 1.48500776 1.88107398 1.38700890 1 Ir Ir2 1 1.48500776 -1.88107398 1.38700890 1 Pt Pt3 1 2.97001552 -0.00000000 0.00000000 1 [/CIF]
ClIr2Pt
Cmmm
65
orthorhombic
mmm
16,472.894057
false
[CIF] data_Hf2GaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49807511 _cell_length_b 8.49807511 _cell_length_c 8.49807511 _cell_angle_alpha 22.13429545 _cell_angle_beta 22.13429545 _cell_angle_gamma 22.13429545 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GaRh _chemical_formula_sum 'Hf2 Ga1 Rh1' _cell_volume 76.38900570 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 6.12719101 1 Hf Hf2 1 -0.00000000 0.00000000 18.73286652 1 Rh Rh3 1 0.00000000 0.00000000 12.43002876 1 [/CIF]
GaHf2Rh
R-3m
166
trigonal
-3m
11,512.593932
false
[CIF] data_ZnIr2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86597849 _cell_length_b 2.86597849 _cell_length_c 7.74013195 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIr2Cl _chemical_formula_sum 'Zn1 Ir2 Cl1' _cell_volume 63.57614895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.76249882 1 Ir Ir1 1 1.43298925 1.43298925 0.18872067 1 Ir Ir2 1 0.00000000 0.00000000 1.93985788 1 Zn Zn3 1 1.43298925 1.43298925 3.71912063 1 [/CIF]
ClIr2Zn
P4mm
99
tetragonal
4mm
12,674.640168
false
[CIF] data_TiCrMoAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33426576 _cell_length_b 4.33426576 _cell_length_c 4.33426576 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrMoAs _chemical_formula_sum 'Ti1 Cr1 Mo1 As1' _cell_volume 57.57469081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.53239436 1.53239436 1.53239436 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 4.59718307 4.59718307 4.59718307 1 Mo Mo3 1 3.06478871 3.06478871 3.06478871 1 [/CIF]
AsCrMoTi
F-43m
216
cubic
-43m
7,808.676784
false
[CIF] data_Mn2Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70171823 _cell_length_b 4.70171823 _cell_length_c 15.59234194 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Zn _chemical_formula_sum 'Mn16 Zn8' _cell_volume 298.50745323 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 2.35085911 1.35726914 2.05252865 1 Mn Mn1 1 -0.00000000 2.71453829 13.53981329 1 Mn Mn2 1 0.00000000 2.71453829 9.84869962 1 Mn Mn3 1 2.35085911 1.35726914 5.74364232 1 Mn Mn4 1 -1.17542956 2.03590371 0.00000000 1 Mn Mn5 1 1.17542956 2.03590371 0.00000000 1 Mn Mn6 1 2.35085911 0.00000000 0.00000000 1 Mn Mn7 1 -1.17542956 2.03590371 7.79617097 1 Mn Mn8 1 1.17542956 2.03590371 7.79617097 1 Mn Mn9 1 2.35085911 0.00000000 7.79617097 1 Mn Mn10 1 1.09855219 0.63424940 3.89808549 1 Mn Mn11 1 3.60316604 0.63424940 3.89808549 1 Mn Mn12 1 2.35085911 2.80330863 3.89808549 1 Mn Mn13 1 1.25230693 3.43755803 11.69425646 1 Mn Mn14 1 -1.25230693 3.43755803 11.69425646 1 Mn Mn15 1 0.00000000 1.26849880 11.69425646 1 Zn Zn16 1 0.00000000 0.00000000 1.40773354 1 Zn Zn17 1 0.00000000 0.00000000 14.18460840 1 Zn Zn18 1 0.00000000 0.00000000 9.20390451 1 Zn Zn19 1 0.00000000 0.00000000 6.38843743 1 Zn Zn20 1 2.35085911 1.35726914 13.15951841 1 Zn Zn21 1 -0.00000000 2.71453829 2.43282353 1 Zn Zn22 1 0.00000000 2.71453829 5.36334744 1 Zn Zn23 1 2.35085911 1.35726914 10.22899450 1 [/CIF]
Mn16Zn8
P6_3/mmc
194
hexagonal
6/mmm
7,799.325096
false
[CIF] data_Mg2BRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26879104 _cell_length_b 8.26879104 _cell_length_c 8.26879104 _cell_angle_alpha 19.91211177 _cell_angle_beta 19.91211177 _cell_angle_gamma 19.91211177 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2BRu _chemical_formula_sum 'Mg2 B1 Ru1' _cell_volume 57.36390985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 -0.00000000 0.00000000 17.96434586 1 Mg Mg2 1 -0.00000000 -0.00000000 6.34266085 1 Ru Ru3 1 -0.00000000 0.00000000 12.15350335 1 [/CIF]
BMg2Ru
R-3m
166
trigonal
-3m
4,645.805628
false
[CIF] data_Sr4RhAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62810131 _cell_length_b 6.62810131 _cell_length_c 6.62810131 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4RhAu _chemical_formula_sum 'Sr4 Rh1 Au1' _cell_volume 205.89813615 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.03016307 7.03016307 7.03016307 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 5.87111664 5.87111664 3.50243412 1 Sr Sr3 1 5.87111664 3.50243412 5.87111664 1 Sr Sr4 1 3.50243412 5.87111664 5.87111664 1 Sr Sr5 1 3.50243412 3.50243412 3.50243412 1 [/CIF]
AuRhSr4
F-43m
216
cubic
-43m
5,244.996569
false
[CIF] data_Be2VTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30657248 _cell_length_b 3.30657248 _cell_length_c 5.14918134 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2VTe _chemical_formula_sum 'Be2 V1 Te1' _cell_volume 56.29817014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 1.65328624 1.65328624 0.10697038 1 Be Be1 1 0.00000000 0.00000000 1.08824168 1 Te Te2 1 1.65328624 1.65328624 2.60364467 1 V V3 1 0.00000000 0.00000000 3.92491528 1 [/CIF]
Be2TeV
P4mm
99
tetragonal
4mm
5,797.80363
false
[CIF] data_SrFeHgOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78054984 _cell_length_b 4.78054984 _cell_length_c 4.78054984 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFeHgOs _chemical_formula_sum 'Sr1 Fe1 Hg1 Os1' _cell_volume 77.25356917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.07053882 5.07053882 5.07053882 1 Os Os2 1 1.69017961 1.69017961 1.69017961 1 Sr Sr3 1 3.38035921 3.38035921 3.38035921 1 [/CIF]
FeHgOsSr
F-43m
216
cubic
-43m
11,484.273474
false
[CIF] data_Hf2GePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36786207 _cell_length_b 3.36786207 _cell_length_c 6.70814818 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2GePd _chemical_formula_sum 'Hf2 Ge1 Pd1' _cell_volume 76.08713667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 4.87949954 1 Hf Hf1 1 1.68393104 1.68393104 6.59324632 1 Hf Hf2 1 0.00000000 0.00000000 1.88541011 1 Pd Pd3 1 1.68393104 1.68393104 3.41221448 1 [/CIF]
GeHf2Pd
P4mm
99
tetragonal
4mm
11,698.631335
false
[CIF] data_Cr3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10032343 _cell_length_b 8.10032343 _cell_length_c 8.10032343 _cell_angle_alpha 19.23092163 _cell_angle_beta 19.23092163 _cell_angle_gamma 19.23092163 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3Os _chemical_formula_sum 'Cr3 Os1' _cell_volume 50.40568229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.07668948 1 Cr Cr1 1 0.00000000 -0.00000000 -0.00000000 1 Cr Cr2 1 -0.00000000 -0.00000000 17.76798879 1 Os Os3 1 -0.00000000 -0.00000000 11.92233914 1 [/CIF]
Cr3Os
R-3m
166
trigonal
-3m
11,405.638941
false
[CIF] data_BaIn2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.11833484 _cell_length_b 10.11833484 _cell_length_c 10.11833484 _cell_angle_alpha 23.07720251 _cell_angle_beta 23.07720251 _cell_angle_gamma 23.07720251 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaIn2Sn _chemical_formula_sum 'Ba1 In2 Sn1' _cell_volume 139.69948892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 -0.00000000 -0.00000000 14.76710671 1 In In1 1 -0.00000000 -0.00000000 7.73776545 1 In In2 1 -0.00000000 0.00000000 21.79644797 1 Sn Sn3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
BaIn2Sn
R-3m
166
trigonal
-3m
5,772.955907
false
[CIF] data_SrSb2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15617897 _cell_length_b 4.14724707 _cell_length_c 7.37345588 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.87029454 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSb2Cl _chemical_formula_sum 'Sr1 Sb2 Cl1' _cell_volume 123.90104644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.77064832 0.00000000 2.42385085 1 Sb Sb1 1 2.51603088 2.07362353 6.63957171 1 Sb Sb2 1 0.32750023 0.00000000 5.79678810 1 Sr Sr3 1 0.67027222 2.07362353 3.11031711 1 [/CIF]
ClSb2Sr
Pm
6
monoclinic
m
4,913.130401
false
[CIF] data_KZnW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76410561 _cell_length_b 4.76410561 _cell_length_c 4.76410561 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZnW3 _chemical_formula_sum 'K1 Zn1 W3' _cell_volume 108.12948658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 2.38205280 2.38205280 2.38205280 1 K K1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 2.38205280 0.00000000 2.38205280 1 W W3 1 2.38205280 2.38205280 0.00000000 1 W W4 1 0.00000000 2.38205280 2.38205280 1 [/CIF]
KW3Zn
Pm-3m
221
cubic
m-3m
10,074.132776
false
[CIF] data_Ta2CdP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48231611 _cell_length_b 4.33375092 _cell_length_c 4.65028404 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CdP _chemical_formula_sum 'Ta2 Cd1 P1' _cell_volume 70.17971809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74115806 0.00000000 2.32514202 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 2.16687546 2.32514202 1 Ta Ta3 1 1.74115806 2.16687546 0.00000000 1 [/CIF]
CdPTa2
Pmmm
47
orthorhombic
mmm
11,955.563078
false
[CIF] data_TlHgTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49699272 _cell_length_b 5.49699272 _cell_length_c 5.49699272 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlHgTe2 _chemical_formula_sum 'Tl1 Hg1 Te2' _cell_volume 117.45201938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 1.94348042 1.94348042 1.94348042 1 Te Te2 1 5.83044125 5.83044125 5.83044125 1 Tl Tl3 1 3.88696083 3.88696083 3.88696083 1 [/CIF]
HgTe2Tl
Fm-3m
225
cubic
m-3m
9,333.543699
false
[CIF] data_KMgSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85906927 _cell_length_b 6.85906927 _cell_length_c 5.98317057 _cell_angle_alpha 93.54182015 _cell_angle_beta 93.54182015 _cell_angle_gamma 27.63004150 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgSe2 _chemical_formula_sum 'K1 Mg1 Se2' _cell_volume 130.27918145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.54419128 -0.00000000 3.75127978 1 Mg Mg1 1 9.03485034 -0.00000000 1.40590595 1 Se Se2 1 0.48181018 0.00000000 0.61882179 1 Se Se3 1 3.35014193 0.00000000 3.18056872 1 [/CIF]
KMgSe2
Cm
8
monoclinic
m
2,820.987835
false
[CIF] data_LaYP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15820746 _cell_length_b 4.15820746 _cell_length_c 5.87033908 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYP2 _chemical_formula_sum 'La1 Y1 P2' _cell_volume 101.50220880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 2.07910373 2.07910373 0.00000000 1 P P1 1 2.07910373 2.07910373 2.93516954 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 2.93516954 1 [/CIF]
LaP2Y
P4/mmm
123
tetragonal
4/mmm
4,740.34976
false
[CIF] data_SrLiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57601883 _cell_length_b 4.57601883 _cell_length_c 6.50421738 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiTe2 _chemical_formula_sum 'Sr1 Li1 Te2' _cell_volume 136.19797608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.35796385 1 Sr Sr1 1 2.28800942 2.28800942 5.68975050 1 Te Te2 1 0.00000000 0.00000000 5.76966164 1 Te Te3 1 2.28800942 2.28800942 2.44316740 1 [/CIF]
LiSrTe2
P4mm
99
tetragonal
4mm
4,264.322209
false
[CIF] data_LiBiOs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29474007 _cell_length_b 5.29474007 _cell_length_c 5.29474007 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBiOs4 _chemical_formula_sum 'Li1 Bi1 Os4' _cell_volume 104.95881925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 5.61591992 5.61591992 5.61591992 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Os Os2 1 4.68225294 4.68225294 2.80564028 1 Os Os3 1 4.68225294 2.80564028 4.68225294 1 Os Os4 1 2.80564028 4.68225294 4.68225294 1 Os Os5 1 2.80564028 2.80564028 2.80564028 1 [/CIF]
BiLiOs4
F-43m
216
cubic
-43m
15,454.473651
false
[CIF] data_Nb2RuAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.57733403 _cell_length_b 9.57733403 _cell_length_c 9.57733403 _cell_angle_alpha 17.30598651 _cell_angle_beta 17.30598651 _cell_angle_gamma 17.30598651 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2RuAu _chemical_formula_sum 'Nb2 Ru1 Au1' _cell_volume 67.83490275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 14.14755596 1 Nb Nb1 1 0.00000000 0.00000000 21.09920403 1 Nb Nb2 1 -0.00000000 0.00000000 7.19590789 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuNb2Ru
R-3m
166
trigonal
-3m
11,844.20821
false
[CIF] data_KBaMgCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69504674 _cell_length_b 5.69504674 _cell_length_c 5.69504674 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaMgCu _chemical_formula_sum 'K1 Ba1 Mg1 Cu1' _cell_volume 130.61013571 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.01350308 2.01350308 2.01350308 1 Cu Cu1 1 6.04050926 6.04050926 6.04050926 1 K K2 1 4.02700617 4.02700617 4.02700617 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaCuKMg
F-43m
216
cubic
-43m
3,359.931587
false
[CIF] data_YbFeCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41961756 _cell_length_b 4.41961756 _cell_length_c 4.41961756 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbFeCu2 _chemical_formula_sum 'Yb1 Fe1 Cu2' _cell_volume 61.04345057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.56257077 1.56257077 1.56257078 1 Cu Cu1 1 4.68771232 4.68771232 4.68771232 1 Fe Fe2 1 -0.00000000 -0.00000000 0.00000000 1 Yb Yb3 1 3.12514155 3.12514155 3.12514155 1 [/CIF]
Cu2FeYb
Fm-3m
225
cubic
m-3m
9,683.872018
false
[CIF] data_Hf5Ti3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12264822 _cell_length_b 4.91756779 _cell_length_c 10.73883130 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5Ti3 _chemical_formula_sum 'Hf5 Ti3' _cell_volume 164.90371408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.45878389 0.08964755 1 Hf Hf1 1 1.56132411 2.45878389 8.02306924 1 Hf Hf2 1 0.00000000 2.45878389 5.33305203 1 Hf Hf3 1 1.56132411 0.00000000 9.86979159 1 Hf Hf4 1 1.56132411 0.00000000 4.43222453 1 Ti Ti5 1 1.56132411 2.45878389 2.66959174 1 Ti Ti6 1 0.00000000 0.00000000 7.13559698 1 Ti Ti7 1 0.00000000 0.00000000 1.82274114 1 [/CIF]
Hf5Ti3
Pmm2
25
orthorhombic
mm2
10,432.773877
false
[CIF] data_Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93581426 _cell_length_b 2.93581426 _cell_length_c 2.93581426 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag _chemical_formula_sum Ag1 _cell_volume 17.89248777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 [/CIF]
Ag2
Fm-3m
225
cubic
m-3m
10,010.871806
false
[CIF] data_BaTlRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71496054 _cell_length_b 5.71496054 _cell_length_c 3.16905667 _cell_angle_alpha 105.01185377 _cell_angle_beta 105.01185377 _cell_angle_gamma 109.82347092 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTlRu2 _chemical_formula_sum 'Ba1 Tl1 Ru2' _cell_volume 86.92534271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 0.92860702 2.33818316 1.41455372 1 Ru Ru2 1 0.92860702 -2.33818316 1.41455372 1 Tl Tl3 1 3.28517457 -0.00000000 0.00000000 1 [/CIF]
BaRu2Tl
C2/m
12
monoclinic
2/m
10,389.198839
false
[CIF] data_KCdSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14034968 _cell_length_b 3.14034968 _cell_length_c 9.23121314 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCdSi2 _chemical_formula_sum 'K1 Cd1 Si2' _cell_volume 91.03634186 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.61560657 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.57017484 1.57017484 2.66282882 1 Si Si3 1 1.57017484 1.57017484 6.56838432 1 [/CIF]
CdKSi2
P4/mmm
123
tetragonal
4/mmm
3,788.171234
false
[CIF] data_Fe2TcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49572055 _cell_length_b 4.49572055 _cell_length_c 2.59201757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.63759505 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2TcRu _chemical_formula_sum 'Fe2 Tc1 Ru1' _cell_volume 49.34150239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 1.29513661 1.83725256 1.29600878 1 Fe Fe1 1 1.29513661 -1.83725256 1.29600878 1 Ru Ru2 1 2.59027322 -0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2RuTc
Cmmm
65
orthorhombic
mmm
10,488.815211
false
[CIF] data_TaNi4Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79490995 _cell_length_b 4.79490995 _cell_length_c 4.79490995 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi4Se _chemical_formula_sum 'Ta1 Ni4 Se1' _cell_volume 77.95183949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 2.54902995 2.54902995 4.23199673 1 Ni Ni1 1 2.54902995 4.23199673 2.54902995 1 Ni Ni2 1 4.23199673 2.54902995 2.54902995 1 Ni Ni3 1 4.23199673 4.23199673 4.23199673 1 Se Se4 1 0.00000000 0.00000000 0.00000000 1 Ta Ta5 1 1.69525667 1.69525667 1.69525667 1 [/CIF]
Ni4SeTa
F-43m
216
cubic
-43m
10,537.761886
false
[CIF] data_GaSnMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34621537 _cell_length_b 3.34621537 _cell_length_c 6.17243251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaSnMo2 _chemical_formula_sum 'Ga1 Sn1 Mo2' _cell_volume 69.11369767 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.82215506 1 Mo Mo1 1 1.67310768 1.67310768 6.13215412 1 Mo Mo2 1 0.00000000 0.00000000 1.41629834 1 Sn Sn3 1 1.67310768 1.67310768 3.06047369 1 [/CIF]
GaMo2Sn
P4mm
99
tetragonal
4mm
9,138.524265
false
[CIF] data_GaB2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76692981 _cell_length_b 3.76692981 _cell_length_c 7.37173730 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 130.57139932 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaB2Te _chemical_formula_sum 'Ga1 B2 Te1' _cell_volume 79.45616722 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.30496457 1 B B1 1 1.57493005 -0.00000000 6.56468510 1 Ga Ga2 1 0.00000000 0.00000000 4.07648824 1 Te Te3 1 1.57493005 -0.00000000 1.48320527 1 [/CIF]
B2GaTe
Cmm2
35
orthorhombic
mm2
4,575.689197
false
[CIF] data_NaRu2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07101059 _cell_length_b 6.07101059 _cell_length_c 6.07101059 _cell_angle_alpha 151.77617992 _cell_angle_beta 138.47606164 _cell_angle_gamma 50.96568423 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaRu2Br _chemical_formula_sum 'Na1 Ru2 Br1' _cell_volume 69.83225542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.48038725 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.48021324 0.00000000 3.11641761 1 Ru Ru3 1 -0.00000000 2.15209057 2.36396965 1 [/CIF]
BrNaRu2
Immm
71
orthorhombic
mmm
7,253.40906
false
[CIF] data_KAl2Tl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60119732 _cell_length_b 3.60119732 _cell_length_c 8.35698267 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAl2Tl _chemical_formula_sum 'K1 Al2 Tl1' _cell_volume 108.37855032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.30111696 1 Al Al1 1 1.80059866 1.80059866 1.47095581 1 K K2 1 0.00000000 0.00000000 4.03525349 1 Tl Tl3 1 1.80059866 1.80059866 6.72814783 1 [/CIF]
Al2KTl
P4mm
99
tetragonal
4mm
4,557.395069
false
[CIF] data_KLi2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91561461 _cell_length_b 3.91561461 _cell_length_c 8.16808970 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLi2Bi _chemical_formula_sum 'K1 Li2 Bi1' _cell_volume 125.23345982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.08404485 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 1.95780731 1.95780731 2.74134225 1 Li Li3 1 1.95780731 1.95780731 5.42674745 1 [/CIF]
BiKLi2
P4/mmm
123
tetragonal
4/mmm
3,473.480465
false
[CIF] data_Ta2TcPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09538275 _cell_length_b 4.18110090 _cell_length_c 5.85707317 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.29331309 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TcPb _chemical_formula_sum 'Ta2 Tc1 Pb1' _cell_volume 75.34606461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 -0.32102122 0.00000000 2.91088851 1 Ta Ta1 1 1.26943535 2.09055045 4.56505790 1 Ta Ta2 1 1.18390496 2.09055045 1.25671912 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbTa2Tc
P2/m
10
monoclinic
2/m
14,721.981259
false
[CIF] data_AlPd2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02445794 _cell_length_b 4.02445794 _cell_length_c 3.84394632 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPd2Au _chemical_formula_sum 'Al1 Pd2 Au1' _cell_volume 62.25756060 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 1 2.01222897 2.01222897 0.00000000 1 Pd Pd2 1 2.01222897 0.00000000 1.92197316 1 Pd Pd3 1 0.00000000 2.01222897 1.92197316 1 [/CIF]
AlAuPd2
P4/mmm
123
tetragonal
4/mmm
11,650.050363
false
[CIF] data_NpCd2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95774485 _cell_length_b 4.95774485 _cell_length_c 4.95774485 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpCd2As _chemical_formula_sum 'Np1 Cd2 As1' _cell_volume 86.16631442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 1.75282750 1.75282750 1.75282750 1 Cd Cd2 1 5.25848250 5.25848250 5.25848250 1 Np Np3 1 3.50565500 3.50565500 3.50565500 1 [/CIF]
AsCd2Np
Fm-3m
225
cubic
m-3m
10,343.760465
false
[CIF] data_MnV2Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88888140 _cell_length_b 2.88888140 _cell_length_c 5.80177223 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Cr _chemical_formula_sum 'Mn1 V2 Cr1' _cell_volume 48.41947770 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.93099203 1 Mn Mn1 1 1.44444070 1.44444070 4.32774961 1 V V2 1 0.00000000 0.00000000 5.76412273 1 V V3 1 1.44444070 1.44444070 1.48156620 1 [/CIF]
CrMnV2
P4mm
99
tetragonal
4mm
7,161.35414
false
[CIF] data_LaTc2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62494672 _cell_length_b 8.62494672 _cell_length_c 8.62494672 _cell_angle_alpha 21.46800664 _cell_angle_beta 21.46800664 _cell_angle_gamma 21.46800664 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTc2Se _chemical_formula_sum 'La1 Tc2 Se1' _cell_volume 75.29532947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 12.63468768 1 Se Se1 1 -0.00000000 -0.00000000 -0.00000000 1 Tc Tc2 1 -0.00000000 -0.00000000 6.70431754 1 Tc Tc3 1 -0.00000000 0.00000000 18.56505783 1 [/CIF]
LaSeTc2
R-3m
166
trigonal
-3m
9,167.226535
false
[CIF] data_TeOs2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92027973 _cell_length_b 3.85839085 _cell_length_c 6.11460493 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeOs2W _chemical_formula_sum 'Te1 Os2 W1' _cell_volume 68.89680382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.00000000 0.00000000 0.13067137 1 Os Os1 1 1.46013987 1.92919543 1.26039991 1 Te Te2 1 0.00000000 0.00000000 2.97383737 1 W W3 1 1.46013987 1.92919543 4.80699874 1 [/CIF]
Os2TeW
Pmm2
25
orthorhombic
mm2
16,676.056311
false
[CIF] data_SrSn2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63153538 _cell_length_b 3.63153538 _cell_length_c 9.50043927 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSn2Pb _chemical_formula_sum 'Sr1 Sn2 Pb1' _cell_volume 125.29226067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.00000000 4.75021964 1 Sn Sn1 1 1.81576769 1.81576769 7.04983279 1 Sn Sn2 1 1.81576769 1.81576769 2.45060648 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbSn2Sr
P4/mmm
123
tetragonal
4/mmm
7,053.949766
false
[CIF] data_SbPtSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61189002 _cell_length_b 4.61189002 _cell_length_c 4.61189002 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPtSe _chemical_formula_sum 'Sb1 Pt1 Se1' _cell_volume 69.36203552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.63054936 1.63054936 1.63054936 1 Sb Sb1 1 4.89164806 4.89164807 4.89164807 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtSbSe
F-43m
216
cubic
-43m
9,475.615873
false
[CIF] data_Nb2AsOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13591539 _cell_length_b 4.06397277 _cell_length_c 5.28201579 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2AsOs _chemical_formula_sum 'Nb2 As1 Os1' _cell_volume 67.31546048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.04504840 1 Nb Nb1 1 1.56795770 2.03198639 5.16145933 1 Nb Nb2 1 0.00000000 0.00000000 1.45130562 1 Os Os3 1 1.56795770 2.03198639 2.54722613 1 [/CIF]
AsNb2Os
Pmm2
25
orthorhombic
mm2
11,124.397457
false
[CIF] data_KVTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93181912 _cell_length_b 3.93181912 _cell_length_c 8.68577142 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KVTe2 _chemical_formula_sum 'K1 V1 Te2' _cell_volume 134.27509137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6.84611392 1 Te Te1 1 1.96590956 1.96590956 0.13835722 1 Te Te2 1 0.00000000 0.00000000 3.36030782 1 V V3 1 1.96590956 1.96590956 2.68387818 1 [/CIF]
KTe2V
P4mm
99
tetragonal
4mm
4,269.47522
false
[CIF] data_CrRuPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71800232 _cell_length_b 2.71800232 _cell_length_c 7.70644854 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrRuPt2 _chemical_formula_sum 'Cr1 Ru1 Pt2' _cell_volume 56.93167077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.70624375 1 Pt Pt1 1 1.35900116 1.35900116 7.54617260 1 Pt Pt2 1 0.00000000 0.00000000 1.98981441 1 Ru Ru3 1 1.35900116 1.35900116 4.02389051 1 [/CIF]
CrPt2Ru
P4mm
99
tetragonal
4mm
15,844.659079
false
[CIF] data_Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.64991178 _cell_length_b 2.64991178 _cell_length_c 5.00382950 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn _chemical_formula_sum Zn2 _cell_volume 30.42958049 _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 Zn Zn0 1 0.00000000 1.52992728 1.25095738 1 Zn Zn1 1 1.32495589 0.76496364 3.75287213 1 [/CIF]
Zn2
P6_3/mmc
194
hexagonal
6/mmm
7,135.559711
false
[CIF] data_Li4GeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44439505 _cell_length_b 5.44439505 _cell_length_c 5.44439505 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4GeBr _chemical_formula_sum 'Li4 Ge1 Br1' _cell_volume 114.11267701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.77465299 5.77465299 5.77465299 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 4.83296806 4.83296806 2.86656926 1 Li Li3 1 4.83296806 2.86656926 4.83296806 1 Li Li4 1 2.86656926 4.83296806 4.83296806 1 Li Li5 1 2.86656926 2.86656926 2.86656926 1 [/CIF]
BrGeLi4
F-43m
216
cubic
-43m
2,623.796811
false
[CIF] data_Mo3Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.99164872 _cell_length_b 8.99164872 _cell_length_c 8.99164872 _cell_angle_alpha 20.01863144 _cell_angle_beta 20.01863144 _cell_angle_gamma 20.01863144 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Pb _chemical_formula_sum 'Mo3 Pb1' _cell_volume 74.52845110 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 19.54748743 1 Mo Mo1 1 0.00000000 -0.00000000 -0.00000000 1 Mo Mo2 1 0.00000000 0.00000000 6.87861192 1 Pb Pb3 1 0.00000000 0.00000000 13.21304968 1 [/CIF]
Mo3Pb
R-3m
166
trigonal
-3m
11,030.682478
false
[CIF] data_Ba2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74034296 _cell_length_b 5.74034296 _cell_length_c 4.33076071 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Te _chemical_formula_sum 'Ba2 Te1' _cell_volume 142.70522307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87017148 2.16538035 1 Ba Ba1 1 2.87017148 0.00000000 2.16538035 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2Te
P4/mmm
123
tetragonal
4/mmm
4,680.686995
false
[CIF] data_KZnMo4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43094531 _cell_length_b 5.43094531 _cell_length_c 5.43094531 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZnMo4 _chemical_formula_sum 'K1 Zn1 Mo4' _cell_volume 113.26905873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 4.80108517 4.80108517 2.87943135 1 Mo Mo2 1 4.80108517 2.87943135 4.80108517 1 Mo Mo3 1 2.87943135 4.80108517 4.80108517 1 Mo Mo4 1 2.87943135 2.87943135 2.87943135 1 Zn Zn5 1 5.76038739 5.76038739 5.76038739 1 [/CIF]
KMo4Zn
F-43m
216
cubic
-43m
7,158.809504
false
[CIF] data_KBePdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51577900 _cell_length_b 4.51577900 _cell_length_c 4.51577900 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBePdRh _chemical_formula_sum 'K1 Be1 Pd1 Rh1' _cell_volume 65.11529909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 3.19313795 3.19313795 3.19313795 1 Pd Pd2 1 1.59656898 1.59656898 1.59656897 1 Rh Rh3 1 4.78970692 4.78970692 4.78970692 1 [/CIF]
BeKPdRh
F-43m
216
cubic
-43m
6,565.008704
false
[CIF] data_NbZnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81486966 _cell_length_b 3.81486966 _cell_length_c 3.81486966 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZnO3 _chemical_formula_sum 'Nb1 Zn1 O3' _cell_volume 55.51867758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90743483 1.90743483 1.90743483 1 O O1 1 0.00000000 0.00000000 1.90743483 1 O O2 1 0.00000000 1.90743483 0.00000000 1 O O3 1 1.90743483 0.00000000 0.00000000 1 Zn Zn4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NbO3Zn
Pm-3m
221
cubic
m-3m
6,169.88046
false
[CIF] data_CaS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03957859 _cell_length_b 4.03957859 _cell_length_c 4.03957859 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaS _chemical_formula_sum 'Ca1 S1' _cell_volume 46.61151164 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 2.85641341 2.85641341 2.85641341 1 S S1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca2S2
Fm-3m
225
cubic
m-3m
2,570.104115
false
[CIF] data_SmSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18580258 _cell_length_b 5.18580258 _cell_length_c 5.18580258 _cell_angle_alpha 43.17934081 _cell_angle_beta 43.17934081 _cell_angle_gamma 43.17934081 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmSn _chemical_formula_sum 'Sm1 Sn1' _cell_volume 59.21079382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 7.04166900 1 Sn Sn1 1 0.00000000 -0.00000000 -0.00000000 1 [/CIF]
SmSn
R-3m
166
trigonal
-3m
7,545.94264
false
[CIF] data_NiMo2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.71158085 _cell_length_b 3.89531822 _cell_length_c 5.35334509 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiMo2Rh _chemical_formula_sum 'Ni1 Mo2 Rh1' _cell_volume 56.54454847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.35579042 1.94765911 4.04710887 1 Mo Mo1 1 1.35579042 1.94765911 1.30623622 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 0.00000000 0.00000000 2.67667255 1 [/CIF]
Mo2NiRh
Pmmm
47
orthorhombic
mmm
10,381.760226
false
[CIF] data_SiAu2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78337613 _cell_length_b 4.78337613 _cell_length_c 4.78337613 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiAu2Cl _chemical_formula_sum 'Si1 Au2 Cl1' _cell_volume 77.39066860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.07353655 5.07353655 5.07353655 1 Au Au1 1 3.38235770 3.38235770 3.38235770 1 Cl Cl2 1 1.69117885 1.69117885 1.69117885 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2ClSi
F-43m
216
cubic
-43m
9,815.776766
false
[CIF] data_CdIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79452338 _cell_length_b 2.79452338 _cell_length_c 7.94827315 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdIrRu2 _chemical_formula_sum 'Cd1 Ir1 Ru2' _cell_volume 62.07093373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 3.96504399 1 Ir Ir1 1 1.39726169 1.39726169 6.13939314 1 Ru Ru2 1 0.00000000 0.00000000 0.03606481 1 Ru Ru3 1 1.39726169 1.39726169 1.78190786 1 [/CIF]
CdIrRu2
P4mm
99
tetragonal
4mm
13,557.199983
false
[CIF] data_NbTl4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89056700 _cell_length_b 5.89056700 _cell_length_c 5.89056700 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTl4Os _chemical_formula_sum 'Nb1 Tl4 Os1' _cell_volume 144.52943408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Os Os1 1 2.08262993 2.08262993 2.08262993 1 Tl Tl2 1 3.12448006 3.12448006 5.20603968 1 Tl Tl3 1 3.12448006 5.20603968 3.12448006 1 Tl Tl4 1 5.20603968 3.12448006 3.12448006 1 Tl Tl5 1 5.20603968 5.20603968 5.20603968 1 [/CIF]
NbOsTl4
F-43m
216
cubic
-43m
12,645.900461
false