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_Tl2HgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27754147 _cell_length_b 6.27754147 _cell_length_c 3.31347460 _cell_angle_alpha 90.64842515 _cell_angle_beta 90.64842515 _cell_angle_gamma 115.25800631 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2HgSb _chemical_formula_sum 'Tl2 Hg1 Sb1' _cell_volume 118.06582146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 3.36099148 0.00000000 0.00000000 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 1.64547674 -2.65100279 1.65636715 1 Tl Tl3 1 1.64547674 2.65100279 1.65636715 1 [/CIF]
HgSbTl2
C2/m
12
monoclinic
2/m
10,282.803791
false
[CIF] data_KSc2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88078554 _cell_length_b 3.88078554 _cell_length_c 8.72926363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSc2Sb _chemical_formula_sum 'K1 Sc2 Sb1' _cell_volume 131.46704354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.73914917 1 Sb Sb1 1 1.94039277 1.94039277 7.10623854 1 Sc Sc2 1 0.00000000 0.00000000 8.45678255 1 Sc Sc3 1 1.94039277 1.94039277 1.52098882 1 [/CIF]
KSbSc2
P4mm
99
tetragonal
4mm
3,167.437073
false
[CIF] data_Li2HgSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38339854 _cell_length_b 4.38339854 _cell_length_c 4.19601340 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HgSb _chemical_formula_sum 'Li2 Hg1 Sb1' _cell_volume 80.62296833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 2.19169927 2.19169927 0.00000000 1 Li Li1 1 2.19169927 0.00000000 2.09800670 1 Li Li2 1 0.00000000 2.19169927 2.09800670 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgLi2Sb
P4/mmm
123
tetragonal
4/mmm
6,925.152757
false
[CIF] data_LaPdAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91617624 _cell_length_b 3.96203103 _cell_length_c 5.65204858 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.30366245 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPdAu2 _chemical_formula_sum 'La1 Pd1 Au2' _cell_volume 87.62637782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.83897226 1.98101552 1.34490857 1 Au Au1 1 1.85001613 1.98101552 4.30257218 1 La La2 1 -0.11359392 0.00000000 2.82374038 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Au2LaPd
P2/m
10
monoclinic
2/m
12,114.090742
false
[CIF] data_KNbCrCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84449307 _cell_length_b 4.84449307 _cell_length_c 4.84449307 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNbCrCd _chemical_formula_sum 'K1 Nb1 Cr1 Cd1' _cell_volume 80.39518125 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.42557390 3.42557390 3.42557390 1 Cr Cr1 1 1.71278695 1.71278695 1.71278695 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 5.13836085 5.13836085 5.13836085 1 [/CIF]
CdCrKNb
F-43m
216
cubic
-43m
6,122.299034
false
[CIF] data_CaReSnPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96815767 _cell_length_b 4.96815767 _cell_length_c 4.96815767 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaReSnPb _chemical_formula_sum 'Ca1 Re1 Sn1 Pb1' _cell_volume 86.71038477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 5.26952697 5.26952697 5.26952697 1 Re Re2 1 3.51301798 3.51301798 3.51301798 1 Sn Sn3 1 1.75650899 1.75650899 1.75650899 1 [/CIF]
CaPbReSn
F-43m
216
cubic
-43m
10,574.758402
false
[CIF] data_ZrSi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43036834 _cell_length_b 3.88704978 _cell_length_c 6.53096143 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.04338760 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSi2Pb _chemical_formula_sum 'Zr1 Si2 Pb1' _cell_volume 85.16719361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.68135019 0.00000000 3.19360709 1 Si Si1 1 0.43621680 1.94352489 5.19884366 1 Si Si2 1 1.63145115 1.94352489 1.18837051 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbSi2Zr
P2/m
10
monoclinic
2/m
6,913.681494
false
[CIF] data_AlTl2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43551044 _cell_length_b 4.43551044 _cell_length_c 4.02271852 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTl2Co _chemical_formula_sum 'Al1 Tl2 Co1' _cell_volume 79.14197000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 2.21775522 2.21775522 0.00000000 1 Tl Tl2 1 2.21775522 0.00000000 2.01135926 1 Tl Tl3 1 0.00000000 2.21775522 2.01135926 1 [/CIF]
AlCoTl2
P4/mmm
123
tetragonal
4/mmm
10,379.292807
false
[CIF] data_TaSb2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18299628 _cell_length_b 3.18299628 _cell_length_c 8.95161766 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSb2Cl _chemical_formula_sum 'Ta1 Sb2 Cl1' _cell_volume 90.69300387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 1.59149814 1.59149814 2.36583297 1 Sb Sb2 1 1.59149814 1.59149814 6.58578469 1 Ta Ta3 1 0.00000000 0.00000000 4.47580883 1 [/CIF]
ClSb2Ta
P4/mmm
123
tetragonal
4/mmm
8,420.898594
false
[CIF] data_NbSi2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77752878 _cell_length_b 4.77752878 _cell_length_c 4.77752878 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSi2Bi _chemical_formula_sum 'Nb1 Si2 Bi1' _cell_volume 77.10720107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.37822300 3.37822300 3.37822300 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 Si Si2 1 1.68911150 1.68911150 1.68911150 1 Si Si3 1 5.06733450 5.06733450 5.06733450 1 [/CIF]
BiNbSi2
Fm-3m
225
cubic
m-3m
7,710.939102
false
[CIF] data_ReTeP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.73517342 _cell_length_b 8.73517342 _cell_length_c 8.73517342 _cell_angle_alpha 20.85235290 _cell_angle_beta 20.85235290 _cell_angle_gamma 20.85235290 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTeP2 _chemical_formula_sum 'Re1 Te1 P2' _cell_volume 73.94620550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 -0.00000000 -0.00000000 5.89679006 1 P P1 1 -0.00000000 0.00000000 19.73019739 1 Re Re2 1 -0.00000000 -0.00000000 12.81349372 1 Te Te3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
P2ReTe
R-3m
166
trigonal
-3m
8,437.959227
false
[CIF] data_MnNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91620523 _cell_length_b 2.91620523 _cell_length_c 2.91620523 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNi _chemical_formula_sum 'Mn1 Ni1' _cell_volume 24.80014691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 1.45810262 1.45810262 1.45810262 1 [/CIF]
MnNi
Pm-3m
221
cubic
m-3m
7,608.400639
false
[CIF] data_ScTa2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17002201 _cell_length_b 3.17002201 _cell_length_c 7.09686981 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTa2Ru _chemical_formula_sum 'Sc1 Ta2 Ru1' _cell_volume 71.31672558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58501101 1.58501101 3.42694061 1 Sc Sc1 1 0.00000000 0.00000000 5.18228209 1 Ta Ta2 1 1.58501101 1.58501101 0.09315075 1 Ta Ta3 1 0.00000000 0.00000000 1.94293127 1 [/CIF]
RuScTa2
P4mm
99
tetragonal
4mm
11,826.460887
false
[CIF] data_As2Pb2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25652880 _cell_length_b 5.51070600 _cell_length_c 12.88024521 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.12816502 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2Pb2O5 _chemical_formula_sum 'As8 Pb8 O20' _cell_volume 562.97714914 _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 As As0 1 6.91119752 4.74068600 1.44835749 1 As As1 1 -0.44365050 1.98533300 4.73829939 1 As As2 1 -2.23263227 0.77002000 10.92495627 1 As As3 1 5.12221575 3.52537300 7.63501437 1 As As4 1 1.68406121 0.74605600 11.66897555 1 As As5 1 1.20552227 3.50140900 6.89099510 1 As As6 1 2.99450404 4.76465000 0.70433822 1 As As7 1 3.47304299 2.00929700 5.48231867 1 O O8 1 -0.28998675 5.48449600 2.65903943 1 O O9 1 6.75753377 2.72914300 3.52761745 1 O O10 1 4.96855200 0.02621000 9.71427434 1 O O11 1 -2.07896852 2.78156300 8.84569631 1 O O12 1 5.33372927 4.97298600 2.24761675 1 O O13 1 1.13381775 2.21763300 3.93904013 1 O O14 1 -0.65516402 0.53772000 10.12569701 1 O O15 1 3.54474750 3.29307300 8.43427363 1 O O16 1 6.83149978 0.72147600 0.30880384 1 O O17 1 -0.36395276 3.47682900 5.87785304 1 O O18 1 -2.15293453 4.78923000 12.06450992 1 O O19 1 5.04251801 2.03387700 6.49546072 1 O O20 1 2.06630617 4.81255600 10.69217346 1 O O21 1 0.82327730 2.05720300 7.86779719 1 O O22 1 2.61225908 0.69815000 1.68114031 1 O O23 1 3.85528795 3.45350300 4.50551657 1 O O24 1 2.19636227 1.92607600 10.44346935 1 O O25 1 0.69322121 4.68142900 8.11650130 1 O O26 1 2.48220298 3.58463000 1.92984442 1 O O27 1 3.98534404 0.82927700 4.25681246 1 Pb Pb28 1 4.07894877 3.49789600 10.74418375 1 Pb Pb29 1 -1.18936529 0.74254300 7.81578690 1 Pb Pb30 1 0.59961648 2.01281000 1.62913002 1 Pb Pb31 1 5.86793054 4.76816300 4.55752686 1 Pb Pb32 1 4.55376593 2.08189600 2.32775023 1 Pb Pb33 1 1.91378110 4.83724900 3.85890665 1 Pb Pb34 1 0.12479933 3.42881000 10.04556353 1 Pb Pb35 1 2.76478415 0.67345700 8.51440711 1 [/CIF]
As8O20Pb8
P2_1/c
14
monoclinic
2/m
7,600.919661
false
[CIF] data_ZrGaMoAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65974529 _cell_length_b 4.65974529 _cell_length_c 4.65974529 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaMoAu _chemical_formula_sum 'Zr1 Ga1 Mo1 Au1' _cell_volume 71.54372279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 3.29493749 3.29493749 3.29493749 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 4.94240623 4.94240624 4.94240624 1 Zr Zr3 1 1.64746875 1.64746875 1.64746875 1 [/CIF]
AuGaMoZr
F-43m
216
cubic
-43m
10,534.464286
false
[CIF] data_SrIrRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79450582 _cell_length_b 4.79450582 _cell_length_c 5.93778162 _cell_angle_alpha 99.16850309 _cell_angle_beta 99.16850309 _cell_angle_gamma 35.07398513 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIrRu2 _chemical_formula_sum 'Sr1 Ir1 Ru2' _cell_volume 77.33090790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 1.60397374 0.00000000 4.82348457 1 Ru Ru1 1 -0.00155638 0.00000000 0.03439858 1 Ru Ru2 1 6.53913146 -0.00000000 0.98212657 1 Sr Sr3 1 4.08510963 0.00000000 2.94142674 1 [/CIF]
IrRu2Sr
Cm
8
monoclinic
m
10,349.569912
false
[CIF] data_TaBeAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14183535 _cell_length_b 4.14183535 _cell_length_c 4.14183535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBeAl _chemical_formula_sum 'Ta1 Be1 Al1' _cell_volume 50.24160356 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.46435993 1.46435993 1.46435993 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 2.92871986 2.92871986 2.92871986 1 [/CIF]
AlBeTa
F-43m
216
cubic
-43m
7,170.153367
false
[CIF] data_BaGeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36635886 _cell_length_b 6.36635886 _cell_length_c 6.36635886 _cell_angle_alpha 149.15369803 _cell_angle_beta 147.70875938 _cell_angle_gamma 45.26011489 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGeIr _chemical_formula_sum 'Ba1 Ge1 Ir1' _cell_volume 70.45324357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.73062745 1 Ge Ge1 1 0.00000000 -0.00000000 8.37745796 1 Ir Ir2 1 0.00000000 0.00000000 3.39672767 1 [/CIF]
BaGeIr
Imm2
44
orthorhombic
mm2
9,479.226365
false
[CIF] data_BiMoOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43393563 _cell_length_b 5.43393563 _cell_length_c 2.93390287 _cell_angle_alpha 102.71771413 _cell_angle_beta 102.71771413 _cell_angle_gamma 117.77609107 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiMoOs2 _chemical_formula_sum 'Bi1 Mo1 Os2' _cell_volume 69.34434472 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 2.80777960 0.00000000 0.00000000 1 Mo Mo1 1 -0.00000000 0.00000000 0.00000000 1 Os Os2 1 0.77888758 2.32615725 1.32714684 1 Os Os3 1 0.77888758 -2.32615725 1.32714684 1 [/CIF]
BiMoOs2
C2/m
12
monoclinic
2/m
16,412.789609
false
[CIF] data_CdIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30536993 _cell_length_b 4.67788429 _cell_length_c 5.76056468 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.61967061 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdIn2Pd _chemical_formula_sum 'Cd1 In2 Pd1' _cell_volume 88.06459224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.22100325 0.00000000 2.84774951 1 In In1 1 0.11112492 2.33894214 4.36669906 1 In In2 1 2.33088159 2.33894214 1.32879996 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CdIn2Pd
P2/m
10
monoclinic
2/m
8,456.258692
false
[CIF] data_CaZrMnAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71147672 _cell_length_b 4.71147672 _cell_length_c 4.71147672 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZrMnAl _chemical_formula_sum 'Ca1 Zr1 Mn1 Al1' _cell_volume 73.95306048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 4.99727571 4.99727571 4.99727571 1 Mn Mn2 1 1.66575857 1.66575857 1.66575857 1 Zr Zr3 1 3.33151714 3.33151714 3.33151714 1 [/CIF]
AlCaMnZr
F-43m
216
cubic
-43m
4,787.668923
false
[CIF] data_ReHgB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10937660 _cell_length_b 5.77360741 _cell_length_c 3.01060464 _cell_angle_alpha 81.60773755 _cell_angle_beta 69.21537095 _cell_angle_gamma 29.17689150 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReHgB _chemical_formula_sum 'Re1 Hg1 B1' _cell_volume 45.16394898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 1.59276495 2.55476811 10.90869548 1 Hg Hg1 1 1.59276495 2.55476811 7.19098883 1 Re Re2 1 1.59276495 2.55476811 4.09856513 1 [/CIF]
BHgRe
Fmm2
42
orthorhombic
mm2
14,618.819481
false
[CIF] data_Ni2BCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68751309 _cell_length_b 2.68751309 _cell_length_c 6.30294182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2BCl _chemical_formula_sum 'Ni2 B1 Cl1' _cell_volume 45.52442577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cl Cl1 1 0.00000000 0.00000000 3.15147091 1 Ni Ni2 1 1.34375655 1.34375655 5.16295073 1 Ni Ni3 1 1.34375655 1.34375655 1.13999109 1 [/CIF]
BClNi2
P4/mmm
123
tetragonal
4/mmm
5,969.2981
false
[CIF] data_YInTcIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77227432 _cell_length_b 4.77227432 _cell_length_c 4.77227432 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YInTcIr _chemical_formula_sum 'Y1 In1 Tc1 Ir1' _cell_volume 76.85306641 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.06176130 5.06176130 5.06176130 1 Ir Ir1 1 3.37450753 3.37450753 3.37450753 1 Tc Tc2 1 1.68725377 1.68725377 1.68725377 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InIrTcY
F-43m
216
cubic
-43m
10,691.99834
false
[CIF] data_MnZn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65031353 _cell_length_b 4.65031353 _cell_length_c 4.65031353 _cell_angle_alpha 131.04472327 _cell_angle_beta 131.04472327 _cell_angle_gamma 71.74203279 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnZn2Rh _chemical_formula_sum 'Mn1 Zn2 Rh1' _cell_volume 55.96063792 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 -0.00000000 -0.00000000 3.76832650 1 Zn Zn2 1 -0.00000000 1.92680192 1.88416325 1 Zn Zn3 1 1.92680192 0.00000000 1.88416325 1 [/CIF]
MnRhZn2
I4/mmm
139
tetragonal
4/mmm
8,563.831276
false
[CIF] data_InC3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53514100 _cell_length_b 3.53514100 _cell_length_c 3.53514100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InC3 _chemical_formula_sum 'In1 C3' _cell_volume 44.17944149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 C C1 1 0.00000000 1.76757050 1.76757050 1 C C2 1 1.76757050 0.00000000 1.76757050 1 C C3 1 1.76757050 1.76757050 0.00000000 1 [/CIF]
C3In
Pm-3m
221
cubic
m-3m
5,669.88798
false
[CIF] data_NbCrHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66119123 _cell_length_b 5.66119123 _cell_length_c 5.66119123 _cell_angle_alpha 147.93585298 _cell_angle_beta 128.24613261 _cell_angle_gamma 62.19296692 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCrHg2 _chemical_formula_sum 'Nb1 Cr1 Hg2' _cell_volume 74.90623447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.62741615 1 Hg Hg1 1 1.56348184 -0.00000000 0.21562432 1 Hg Hg2 1 0.00000000 0.00000000 7.21641927 1 Nb Nb3 1 1.56348184 -0.00000000 4.48355377 1 [/CIF]
CrHg2Nb
Imm2
44
orthorhombic
mm2
12,105.685168
false
[CIF] data_NaSrGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02560795 _cell_length_b 5.43599139 _cell_length_c 5.62133389 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrGa2 _chemical_formula_sum 'Na1 Sr1 Ga2' _cell_volume 123.01260602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 2.01280398 2.71799569 0.00000000 1 Ga Ga1 1 0.00000000 2.71799569 2.81066694 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sr Sr3 1 2.01280398 0.00000000 2.81066694 1 [/CIF]
Ga2NaSr
Pmmm
47
orthorhombic
mmm
3,375.48636
false
[CIF] data_KRe3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16233885 _cell_length_b 4.16233885 _cell_length_c 4.16233885 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRe3H _chemical_formula_sum 'K1 Re3 H1' _cell_volume 72.11278989 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 2.08116943 0.00000000 1 Re Re1 1 0.00000000 0.00000000 2.08116943 1 Re Re2 1 2.08116943 0.00000000 0.00000000 1 K K3 1 2.08116943 2.08116943 2.08116943 1 H H4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HKRe3
Pm-3m
221
cubic
m-3m
13,786.874337
false
[CIF] data_Zn2CrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07465794 _cell_length_b 4.17814755 _cell_length_c 5.75518799 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2CrCl _chemical_formula_sum 'Zn2 Cr1 Cl1' _cell_volume 73.93330046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 1.53732897 2.08907377 0.00000000 1 Zn Zn2 1 1.53732897 0.00000000 2.87759399 1 Zn Zn3 1 0.00000000 2.08907377 2.87759399 1 [/CIF]
ClCrZn2
Pmmm
47
orthorhombic
mmm
4,900.96794
false
[CIF] data_BaNbCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26912861 _cell_length_b 5.26912861 _cell_length_c 5.26912861 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNbCuPb _chemical_formula_sum 'Ba1 Nb1 Cu1 Pb1' _cell_volume 103.44306948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.86291829 1.86291829 1.86291829 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 3.72583657 3.72583657 3.72583657 1 Pb Pb3 1 5.58875486 5.58875486 5.58875486 1 [/CIF]
BaCuNbPb
F-43m
216
cubic
-43m
8,042.064454
false
[CIF] data_TiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92224058 _cell_length_b 2.92224058 _cell_length_c 4.02218091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiC _chemical_formula_sum 'Ti1 C1' _cell_volume 34.34737369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 1.46112029 1.46112029 0.00000000 1 [/CIF]
CTi
P4/mmm
123
tetragonal
4/mmm
2,894.814054
false
[CIF] data_DyZr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66174537 _cell_length_b 5.66174537 _cell_length_c 5.66174537 _cell_angle_alpha 131.93624918 _cell_angle_beta 131.93624918 _cell_angle_gamma 70.32973303 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyZr3 _chemical_formula_sum 'Dy1 Zr3' _cell_volume 98.42579426 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 -0.00000000 4.62846671 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 2.30571644 -0.00000000 2.31423336 1 Zr Zr3 1 -0.00000000 2.30571644 2.31423336 1 [/CIF]
DyZr3
I4/mmm
139
tetragonal
4/mmm
7,358.646697
false
[CIF] data_SrZn2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38295979 _cell_length_b 4.38295979 _cell_length_c 4.54280583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZn2Si _chemical_formula_sum 'Sr1 Zn2 Si1' _cell_volume 87.26882894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 2.19147990 2.19147990 0.00000000 1 Zn Zn2 1 2.19147990 0.00000000 2.27140291 1 Zn Zn3 1 0.00000000 2.19147990 2.27140291 1 [/CIF]
SiSrZn2
P4/mmm
123
tetragonal
4/mmm
4,689.712818
false
[CIF] data_LiHoS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57458100 _cell_length_b 6.57458100 _cell_length_c 6.57458100 _cell_angle_alpha 34.42456903 _cell_angle_beta 34.42456903 _cell_angle_gamma 34.42456903 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHoS2 _chemical_formula_sum 'Li1 Ho1 S2' _cell_volume 81.01468281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Ho Ho1 1 0.00000000 0.00000000 9.26830960 1 S S2 1 0.00000000 -0.00000000 13.90695027 1 S S3 1 0.00000000 0.00000000 4.62966894 1 [/CIF]
HoLiS2
R-3m
166
trigonal
-3m
4,837.263927
false
[CIF] data_Ca2MnCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17909203 _cell_length_b 3.17909203 _cell_length_c 8.67734227 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnCr _chemical_formula_sum 'Ca2 Mn1 Cr1' _cell_volume 87.69865397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 8.04820285 1 Ca Ca1 1 1.58954601 1.58954601 2.78721484 1 Cr Cr2 1 0.00000000 0.00000000 5.10985839 1 Mn Mn3 1 1.58954601 1.58954601 5.74807952 1 [/CIF]
Ca2CrMn
P4mm
99
tetragonal
4mm
3,542.529347
false
[CIF] data_ScTa2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47156822 _cell_length_b 5.47156822 _cell_length_c 5.47156822 _cell_angle_alpha 146.32968983 _cell_angle_beta 128.59766830 _cell_angle_gamma 62.86495545 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTa2Ru _chemical_formula_sum 'Sc1 Ta2 Ru1' _cell_volume 70.22124185 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58467081 -0.00000000 4.59955907 1 Sc Sc1 1 -0.00000000 0.00000000 6.87070413 1 Ta Ta2 1 1.58467081 0.00000000 0.06698506 1 Ta Ta3 1 0.00000000 0.00000000 2.46868597 1 [/CIF]
RuScTa2
Imm2
44
orthorhombic
mm2
12,010.981154
false
[CIF] data_TlGe2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36104712 _cell_length_b 5.36104712 _cell_length_c 3.18962180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.62972398 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlGe2Au _chemical_formula_sum 'Tl1 Ge2 Au1' _cell_volume 85.79404790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 1.52539548 2.20417222 1.59481090 1 Ge Ge2 1 1.52539548 -2.20417222 1.59481090 1 Tl Tl3 1 3.05079097 0.00000000 0.00000000 1 [/CIF]
AuGe2Tl
Cmmm
65
orthorhombic
mmm
10,579.990974
false
[CIF] data_BeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.26445938 _cell_length_b 2.26445938 _cell_length_c 3.16233258 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeB _chemical_formula_sum 'Be1 B1' _cell_volume 14.04323760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.30738624 1.58116629 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BBe
P-6m2
187
hexagonal
-6m2
2,343.987126
false
[CIF] data_LiIn2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38487659 _cell_length_b 4.38487659 _cell_length_c 4.38281450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn2P _chemical_formula_sum 'Li1 In2 P1' _cell_volume 84.26899986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 2.19243830 0.00000000 2.19140725 1 In In1 1 0.00000000 2.19243830 2.19140725 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 2.19243830 2.19243830 0.00000000 1 [/CIF]
In2LiP
P4/mmm
123
tetragonal
4/mmm
5,272.146262
false
[CIF] data_MnCr3Te4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17283500 _cell_length_b 4.14537100 _cell_length_c 7.17846602 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00462934 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCr3Te4 _chemical_formula_sum 'Mn1 Cr3 Te4' _cell_volume 183.68754974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 3.08612750 2.07268550 3.58923300 1 Cr Cr1 1 3.08641750 0.00000000 0.00000000 1 Cr Cr2 1 -0.00029000 2.07268550 3.58923300 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 Te Te4 1 4.65821770 0.00000000 2.38226726 1 Te Te5 1 4.63650624 2.07268550 5.99282031 1 Te Te6 1 1.53574876 2.07268550 1.18564569 1 Te Te7 1 1.51403730 0.00000000 4.79619874 1 [/CIF]
Cr3MnTe4
P2/m
10
monoclinic
2/m
6,520.804362
false
[CIF] data_BaBeTcPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17247987 _cell_length_b 5.17247987 _cell_length_c 5.17247987 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBeTcPb _chemical_formula_sum 'Ba1 Be1 Tc1 Pb1' _cell_volume 97.85464126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.82874779 1.82874779 1.82874780 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 3.65749559 3.65749559 3.65749559 1 Tc Tc3 1 5.48624339 5.48624339 5.48624339 1 [/CIF]
BaBePbTc
F-43m
216
cubic
-43m
7,677.747552
false
[CIF] data_VIn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99599489 _cell_length_b 2.99599489 _cell_length_c 7.42658247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VIn2Ni _chemical_formula_sum 'V1 In2 Ni1' _cell_volume 66.66089552 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 1.49799744 1.49799744 2.00491340 1 In In1 1 1.49799744 1.49799744 5.42166907 1 Ni Ni2 1 0.00000000 0.00000000 3.71329124 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2NiV
P4/mmm
123
tetragonal
4/mmm
8,451.389227
false
[CIF] data_LaRuW3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71561111 _cell_length_b 4.71561111 _cell_length_c 4.71561111 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaRuW3 _chemical_formula_sum 'La1 Ru1 W3' _cell_volume 104.86098833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 0.00000000 1 W W1 1 2.35780556 0.00000000 2.35780556 1 W W2 1 2.35780556 2.35780556 0.00000000 1 W W3 1 0.00000000 2.35780556 2.35780556 1 La La4 1 2.35780556 2.35780556 2.35780556 1 [/CIF]
LaRuW3
Pm-3m
221
cubic
m-3m
12,533.823779
false
[CIF] data_LiRu2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75653227 _cell_length_b 3.77589594 _cell_length_c 5.65171662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRu2Au _chemical_formula_sum 'Li1 Ru2 Au1' _cell_volume 58.82520862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.37826614 1.88794797 2.97566215 1 Li Li1 1 0.00000000 0.00000000 4.18375116 1 Ru Ru2 1 1.37826614 1.88794797 0.13167189 1 Ru Ru3 1 0.00000000 0.00000000 1.18648979 1 [/CIF]
AuLiRu2
Pmm2
25
orthorhombic
mm2
11,462.056269
false
[CIF] data_TiMn2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04930655 _cell_length_b 3.04930655 _cell_length_c 7.81135497 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.26634865 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn2Bi _chemical_formula_sum 'Ti1 Mn2 Bi1' _cell_volume 72.51409672 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.00000000 3.90567748 1 Mn Mn1 1 2.09385729 0.00000000 6.26272643 1 Mn Mn2 1 2.09385729 0.00000000 1.54862854 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiMn2Ti
Cmmm
65
orthorhombic
mmm
8,397.797247
false
[CIF] data_SrCo2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35926751 _cell_length_b 3.35926751 _cell_length_c 7.64004361 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCo2Cl _chemical_formula_sum 'Sr1 Co2 Cl1' _cell_volume 86.21543360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.40459038 1 Co Co1 1 1.67963376 1.67963376 0.92181145 1 Co Co2 1 0.00000000 0.00000000 1.35412286 1 Sr Sr3 1 1.67963376 1.67963376 3.77954073 1 [/CIF]
ClCo2Sr
P4mm
99
tetragonal
4mm
4,640.575974
false
[CIF] data_Mn2BeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97549152 _cell_length_b 3.97549152 _cell_length_c 3.97549152 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2BeRu _chemical_formula_sum 'Mn2 Be1 Ru1' _cell_volume 44.42807490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mn Mn1 1 2.81109701 2.81109701 2.81109701 1 Mn Mn2 1 1.40554851 1.40554851 1.40554851 1 Ru Ru3 1 4.21664551 4.21664551 4.21664551 1 [/CIF]
BeMn2Ru
F-43m
216
cubic
-43m
8,221.1373
false
[CIF] data_SrCrTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89883715 _cell_length_b 4.89883715 _cell_length_c 4.89883715 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCrTc _chemical_formula_sum 'Sr1 Cr1 Tc1' _cell_volume 83.13119252 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sr Sr1 1 1.73200049 1.73200049 1.73200049 1 Tc Tc2 1 3.46400097 3.46400097 3.46400097 1 [/CIF]
CrSrTc
F-43m
216
cubic
-43m
4,764.464281
false
[CIF] data_Al4B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16030276 _cell_length_b 7.16030276 _cell_length_c 7.16030276 _cell_angle_alpha 151.14911927 _cell_angle_beta 151.14911927 _cell_angle_gamma 41.25719184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4B _chemical_formula_sum 'Al4 B1' _cell_volume 85.28900293 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.78377413 3.35060574 1 Al Al1 1 1.78377413 -0.00000000 3.35060574 1 Al Al2 1 0.00000000 -0.00000000 5.46149272 1 Al Al3 1 0.00000000 0.00000000 7.94093024 1 B B4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al4B
I4/mmm
139
tetragonal
4/mmm
2,311.759744
false
[CIF] data_Ca2ScBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77770638 _cell_length_b 3.68673657 _cell_length_c 9.42622985 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.60798016 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ScBr _chemical_formula_sum 'Ca2 Sc1 Br1' _cell_volume 130.12728203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.26486295 0.00000000 4.67162589 1 Ca Ca1 1 0.64782925 1.84336829 6.98526599 1 Ca Ca2 1 1.88189665 1.84336829 2.35798579 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrCa2Sc
P2/m
10
monoclinic
2/m
2,616.184138
false
[CIF] data_Mg2CdW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26432325 _cell_length_b 5.26432325 _cell_length_c 5.26432325 _cell_angle_alpha 133.89244691 _cell_angle_beta 133.89244691 _cell_angle_gamma 67.25604458 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CdW _chemical_formula_sum 'Mg2 Cd1 W1' _cell_volume 74.51170141 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.38334132 1 Mg Mg1 1 0.00000000 2.06148225 2.19167066 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 2.06148225 -0.00000000 2.19167066 1 [/CIF]
CdMg2W
I-4m2
119
tetragonal
-42m
7,685.439364
false
[CIF] data_AgAu2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17685849 _cell_length_b 5.17685849 _cell_length_c 5.17685849 _cell_angle_alpha 132.10201989 _cell_angle_beta 132.10201989 _cell_angle_gamma 70.06794522 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgAu2Se _chemical_formula_sum 'Ag1 Au2 Se1' _cell_volume 74.87393049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.10140676 -0.00000000 2.11943643 1 Au Au1 1 0.00000000 -0.00000000 4.23887286 1 Au Au2 1 -0.00000000 2.10140676 2.11943643 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgAu2Se
I-4m2
119
tetragonal
-42m
12,880.008886
false
[CIF] data_KTlBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61177491 _cell_length_b 3.61177491 _cell_length_c 10.37260073 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTlBi2 _chemical_formula_sum 'K1 Tl1 Bi2' _cell_volume 135.30972577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.27182396 1 Bi Bi1 1 1.80588745 1.80588745 2.44993579 1 K K2 1 0.00000000 0.00000000 5.20379956 1 Tl Tl3 1 1.80588745 1.80588745 8.00594251 1 [/CIF]
Bi2KTl
P4mm
99
tetragonal
4mm
8,117.600617
false
[CIF] data_CaNbTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74985885 _cell_length_b 4.74985885 _cell_length_c 2.91796064 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbTc _chemical_formula_sum 'Ca1 Nb1 Tc1' _cell_volume 57.01268165 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87783678 1 Nb Nb1 1 -0.00000000 2.74233228 1.12594559 1 Tc Tc2 1 2.37492942 1.37116614 1.83213890 1 [/CIF]
CaNbTc
P3m1
156
trigonal
3m
6,753.995016
false
[CIF] data_CdIn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23488134 _cell_length_b 6.23488134 _cell_length_c 6.23488134 _cell_angle_alpha 144.76244408 _cell_angle_beta 128.54628244 _cell_angle_gamma 63.90163805 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdIn2Sb _chemical_formula_sum 'Cd1 In2 Sb1' _cell_volume 108.08264658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.91056321 1 In In1 1 0.00000000 2.70644626 5.24746148 1 In In2 1 0.00000000 -0.00000000 2.67774966 1 Sb Sb3 1 -0.00000000 2.70644626 0.03516567 1 [/CIF]
CdIn2Sb
Imm2
44
orthorhombic
mm2
7,125.747446
false
[CIF] data_ZnGaAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08797601 _cell_length_b 3.88467693 _cell_length_c 6.50272247 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnGaAs2 _chemical_formula_sum 'Zn1 Ga1 As2' _cell_volume 78.00528776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.54398801 1.94233846 1.34653929 1 As As1 1 1.54398801 1.94233846 5.15618318 1 Ga Ga2 1 0.00000000 0.00000000 3.25136124 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As2GaZn
Pmmm
47
orthorhombic
mmm
6,065.797724
false
[CIF] data_CrHgPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78065623 _cell_length_b 3.59551830 _cell_length_c 6.49038958 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.80698957 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHgPt2 _chemical_formula_sum 'Cr1 Hg1 Pt2' _cell_volume 64.85799966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 -0.10232972 0.00000000 3.24358102 1 Pt Pt2 1 1.22275938 1.79775915 5.13230268 1 Pt Pt3 1 1.35323740 1.79775915 1.35485936 1 [/CIF]
CrHgPt2
P2/m
10
monoclinic
2/m
16,456.232059
false
[CIF] data_CaVInIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78670373 _cell_length_b 4.78670373 _cell_length_c 4.78670373 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaVInIr _chemical_formula_sum 'Ca1 V1 In1 Ir1' _cell_volume 77.55229370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.38471067 3.38471067 3.38471067 1 Ir Ir2 1 1.69235534 1.69235534 1.69235534 1 V V3 1 5.07706600 5.07706600 5.07706600 1 [/CIF]
CaInIrV
F-43m
216
cubic
-43m
8,523.08831
false
[CIF] data_TlSn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26868443 _cell_length_b 3.26868443 _cell_length_c 9.02653928 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSn2W _chemical_formula_sum 'Tl1 Sn2 W1' _cell_volume 96.44223470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 1.63434221 1.63434221 1.77399055 1 Sn Sn1 1 1.63434221 1.63434221 7.25254873 1 Tl Tl2 1 0.00000000 0.00000000 4.51326964 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Sn2TlW
P4/mmm
123
tetragonal
4/mmm
10,772.304734
false
[CIF] data_SrIr2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95128525 _cell_length_b 5.95128525 _cell_length_c 5.95128525 _cell_angle_alpha 152.06772708 _cell_angle_beta 132.47628021 _cell_angle_gamma 56.02805855 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIr2Pd _chemical_formula_sum 'Sr1 Ir2 Pd1' _cell_volume 72.38544937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 -0.00000000 2.39798794 2.40316960 1 Ir Ir1 1 1.43633305 -0.00000000 2.85081911 1 Pd Pd2 1 0.00000000 0.00000000 5.25398871 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ir2PdSr
Immm
71
orthorhombic
mmm
13,270.328282
false
[CIF] data_B5P2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39388029 _cell_length_b 6.39388029 _cell_length_c 6.39388029 _cell_angle_alpha 120.37243843 _cell_angle_beta 120.37243843 _cell_angle_gamma 89.35611918 _symmetry_Int_Tables_number 1 _chemical_formula_structural B5P2Pb _chemical_formula_sum 'B10 P4 Pb2' _cell_volume 183.77949391 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.00000000 0.00000000 4.54648862 1 B B2 1 3.74003163 -0.56110521 1.54436867 1 B B3 1 2.61782121 0.56110521 1.54436867 1 B B4 1 -0.56110521 2.61782121 1.54436867 1 B B5 1 0.56110521 3.74003163 1.54436867 1 B B6 1 2.61782121 -0.56110521 3.00211995 1 B B7 1 3.74003163 0.56110521 3.00211995 1 B B8 1 0.56110521 2.61782121 3.00211995 1 B B9 1 -0.56110521 3.74003163 3.00211995 1 P P10 1 1.61723374 1.56169268 0.00000000 1 P P11 1 1.56169268 1.61723374 4.54648862 1 P P12 1 1.56169268 4.74061910 0.00000000 1 P P13 1 1.61723374 -1.56169268 4.54648862 1 Pb Pb14 1 0.00000000 0.00000000 6.81973293 1 Pb Pb15 1 0.00000000 0.00000000 2.27324431 1 [/CIF]
B10P4Pb2
I4/mcm
140
tetragonal
4/mmm
5,840.590874
false
[CIF] data_VCo2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97408148 _cell_length_b 3.97408148 _cell_length_c 3.97408148 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCo2P _chemical_formula_sum 'V1 Co2 P1' _cell_volume 44.38081793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.21514994 4.21514994 4.21514994 1 Co Co1 1 1.40504998 1.40504998 1.40504998 1 P P2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 2.81009996 2.81009996 2.81009996 1 [/CIF]
Co2PV
Fm-3m
225
cubic
m-3m
7,474.968993
false
[CIF] data_Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41459326 _cell_length_b 4.41459326 _cell_length_c 4.49744328 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 121.75623235 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn _chemical_formula_sum Zn4 _cell_volume 74.52752557 _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 Zn Zn0 1 2.14844603 1.21306878 2.61463129 1 Zn Zn1 1 2.14844603 -1.21306878 1.88281199 1 Zn Zn2 1 2.14844603 -2.64345988 4.13153363 1 Zn Zn3 1 2.14844603 2.64345988 0.36590965 1 [/CIF]
Zn4
Cmce
64
orthorhombic
mmm
5,826.896484
false
[CIF] data_ScSnAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47184596 _cell_length_b 3.73315990 _cell_length_c 6.37080184 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.56327695 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnAu2 _chemical_formula_sum 'Sc1 Sn1 Au2' _cell_volume 82.41205286 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.36138765 1.86657995 4.91522961 1 Au Au1 1 1.71450767 1.86657995 1.44325599 1 Sc Sc2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 -0.19797532 0.00000000 3.17924280 1 [/CIF]
Au2ScSn
P2/m
10
monoclinic
2/m
11,235.189197
false
[CIF] data_Sr2TcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31815507 _cell_length_b 5.31815507 _cell_length_c 5.31815507 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TcSn _chemical_formula_sum 'Sr2 Tc1 Sn1' _cell_volume 106.35746826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 5.64075527 5.64075527 5.64075527 1 Sr Sr1 1 1.88025175 1.88025175 1.88025175 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 3.76050351 3.76050351 3.76050351 1 [/CIF]
SnSr2Tc
F-43m
216
cubic
-43m
6,133.589661
false
[CIF] data_MoRhAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87644055 _cell_length_b 2.87644055 _cell_length_c 8.00202458 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRhAu2 _chemical_formula_sum 'Mo1 Rh1 Au2' _cell_volume 66.20803309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.91864821 1 Au Au1 1 1.43822028 1.43822028 2.09472062 1 Mo Mo2 1 0.00000000 0.00000000 4.15562093 1 Rh Rh3 1 1.43822028 1.43822028 5.83607170 1 [/CIF]
Au2MoRh
P4mm
99
tetragonal
4mm
14,867.762279
false
[CIF] data_Cu2BSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86068510 _cell_length_b 2.86068510 _cell_length_c 7.76105692 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2BSe _chemical_formula_sum 'Cu2 B1 Se1' _cell_volume 63.51275864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.18289217 1 Cu Cu1 1 1.43034255 1.43034255 7.32940812 1 Cu Cu2 1 0.00000000 0.00000000 1.53715517 1 Se Se3 1 1.43034255 1.43034255 3.35318684 1 [/CIF]
BCu2Se
P4mm
99
tetragonal
4mm
5,669.876279
false
[CIF] data_NbCd4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63003759 _cell_length_b 5.63003759 _cell_length_c 5.63003759 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCd4Au _chemical_formula_sum 'Nb1 Cd4 Au1' _cell_volume 126.18824092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.99051888 1.99051888 1.99051888 1 Cd Cd1 1 4.97715275 2.98492277 2.98492277 1 Cd Cd2 1 2.98492277 2.98492277 4.97715275 1 Cd Cd3 1 2.98492277 4.97715275 2.98492277 1 Cd Cd4 1 4.97715275 4.97715275 4.97715275 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuCd4Nb
F-43m
216
cubic
-43m
9,731.467649
false
[CIF] data_CdCoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83946792 _cell_length_b 2.83946792 _cell_length_c 6.72890215 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCoPt _chemical_formula_sum 'Cd1 Co1 Pt1' _cell_volume 46.98386901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000001 1.63936758 0.06591195 1 Co Co1 1 0.00000000 0.00000000 2.31974434 1 Pt Pt2 1 1.41973394 0.81968379 4.34324586 1 [/CIF]
CdCoPt
P3m1
156
trigonal
3m
12,950.57954
false
[CIF] data_Tl3PtN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34350564 _cell_length_b 5.34350564 _cell_length_c 5.34350564 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3PtN _chemical_formula_sum 'Tl3 Pt1 N1' _cell_volume 152.57339721 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 2.67175282 0.00000000 2.67175282 1 Tl Tl1 1 2.67175282 2.67175282 0.00000000 1 Tl Tl2 1 0.00000000 2.67175282 2.67175282 1 Pt Pt3 1 2.67175282 2.67175282 2.67175282 1 N N4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
NPtTl3
Pm-3m
221
cubic
m-3m
8,948.890589
false
[CIF] data_ScBiSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66824249 _cell_length_b 3.66824249 _cell_length_c 7.16164541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 92.92497982 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBiSe2 _chemical_formula_sum 'Sc1 Bi1 Se2' _cell_volume 96.24157511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 2.52679295 0.00000000 3.69807066 1 Sc Sc1 1 0.00000000 0.00000000 1.05902452 1 Se Se2 1 2.52679295 0.00000000 0.54356266 1 Se Se3 1 0.00000000 0.00000000 5.44181028 1 [/CIF]
BiScSe2
Cmm2
35
orthorhombic
mm2
7,106.112874
false
[CIF] data_NiH12SO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91889078 _cell_length_b 5.91889078 _cell_length_c 5.91889078 _cell_angle_alpha 95.51618133 _cell_angle_beta 95.51618133 _cell_angle_gamma 95.51618133 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH12SO9 _chemical_formula_sum 'Ni1 H12 S1 O9' _cell_volume 204.27691074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 -0.00000000 -0.00000000 9.14243181 1 H H1 1 -4.11773038 0.25218577 4.45203089 1 H H2 1 2.27726447 3.43996624 4.45203089 1 H H3 1 1.48091467 0.22377300 6.89573447 1 H H4 1 2.18691547 1.83746944 4.55566763 1 H H5 1 2.70330125 -0.60097646 5.01300651 1 H H6 1 -0.93425044 1.17062323 6.89573447 1 H H7 1 -0.83118974 2.64161579 5.01300651 1 H H8 1 -0.54666424 -1.39439623 6.89573447 1 H H9 1 0.49783748 -2.81265908 4.55566763 1 H H10 1 1.84046591 -3.69215200 4.45203089 1 H H11 1 -2.68475295 0.97518963 4.55566763 1 H H12 1 -1.87211150 -2.04063933 5.01300651 1 S S13 1 -0.00000000 0.00000000 4.61108859 1 O O14 1 2.63691211 2.58635623 4.09402283 1 O O15 1 3.56524707 -1.05339748 4.77963957 1 O O16 1 1.35401243 0.40803477 5.26282314 1 O O17 1 -0.87035456 3.61429328 4.77963957 1 O O18 1 -1.03037469 0.96859178 5.26282314 1 O O19 1 -0.32363774 -1.37662655 5.26282314 1 O O20 1 0.92139414 -3.57681099 4.09402283 1 O O21 1 -3.55830625 0.99045476 4.09402283 1 O O22 1 -2.69489251 -2.56089580 4.77963957 1 [/CIF]
H12NiO9S
R3
146
trigonal
3
2,006.595957
false
[CIF] data_NbAlNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45517220 _cell_length_b 4.45517220 _cell_length_c 2.76887867 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAlNi2 _chemical_formula_sum 'Nb1 Al1 Ni2' _cell_volume 54.95825256 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.22758610 2.22758610 0.00000000 1 Ni Ni2 1 2.22758610 0.00000000 1.38443933 1 Ni Ni3 1 0.00000000 2.22758610 1.38443933 1 [/CIF]
AlNbNi2
P4/mmm
123
tetragonal
4/mmm
7,169.153719
false
[CIF] data_LiNbAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42964262 _cell_length_b 9.42964262 _cell_length_c 9.42964262 _cell_angle_alpha 17.81978144 _cell_angle_beta 17.81978144 _cell_angle_gamma 17.81978144 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbAu2 _chemical_formula_sum 'Li1 Nb1 Au2' _cell_volume 68.55094759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 20.78294828 1 Au Au1 1 -0.00000000 0.00000000 7.04990468 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 -0.00000000 -0.00000000 13.91642648 1 [/CIF]
Au2LiNb
R-3m
166
trigonal
-3m
11,961.057715
false
[CIF] data_SrTl2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54852299 _cell_length_b 5.54852299 _cell_length_c 5.54852299 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTl2Hg _chemical_formula_sum 'Sr1 Tl2 Hg1' _cell_volume 120.78615906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 1.96169912 1.96169912 1.96169912 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 5.88509735 5.88509735 5.88509735 1 Tl Tl3 1 3.92339823 3.92339823 3.92339823 1 [/CIF]
HgSrTl2
F-43m
216
cubic
-43m
9,581.86668
false
[CIF] data_KYRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18006493 _cell_length_b 3.18006493 _cell_length_c 10.06673498 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYRe2 _chemical_formula_sum 'K1 Y1 Re2' _cell_volume 101.80300796 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.05385176 1 Re Re1 1 1.59003246 1.59003246 0.80383573 1 Re Re2 1 0.00000000 0.00000000 2.07187681 1 Y Y3 1 1.59003246 1.59003246 4.17053817 1 [/CIF]
KRe2Y
P4mm
99
tetragonal
4mm
8,162.468913
false
[CIF] data_SrSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56379939 _cell_length_b 6.56379939 _cell_length_c 6.56379939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSi2 _chemical_formula_sum 'Sr4 Si8' _cell_volume 282.79120443 _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 Si Si0 1 5.43421756 5.43421756 5.43421756 1 Si Si1 1 3.79326771 6.05243137 0.51136802 1 Si Si2 1 6.05243137 0.51136802 3.79326771 1 Si Si3 1 0.51136802 3.79326771 6.05243137 1 Si Si4 1 2.77053168 2.77053168 2.77053168 1 Si Si5 1 1.12958183 2.15231787 4.41148152 1 Si Si6 1 4.41148152 1.12958183 2.15231787 1 Si Si7 1 2.15231787 4.41148152 1.12958183 1 Sr Sr8 1 4.10237462 2.46142477 5.74332447 1 Sr Sr9 1 2.46142477 5.74332447 4.10237462 1 Sr Sr10 1 5.74332447 4.10237462 2.46142477 1 Sr Sr11 1 0.82047492 0.82047492 0.82047492 1 [/CIF]
Si8Sr4
P4_332
212
cubic
432
3,377.340868
false
[CIF] data_MoOsAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52557883 _cell_length_b 4.52557883 _cell_length_c 3.19628425 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoOsAu2 _chemical_formula_sum 'Mo1 Os1 Au2' _cell_volume 65.46266222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.26278941 0.00000000 1.59814213 1 Au Au1 1 0.00000000 2.26278941 1.59814213 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 2.26278941 2.26278941 0.00000000 1 [/CIF]
Au2MoOs
P4/mmm
123
tetragonal
4/mmm
17,252.140418
false
[CIF] data_Na2IrAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52331580 _cell_length_b 5.52331580 _cell_length_c 2.70147444 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.24543317 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2IrAu _chemical_formula_sum 'Na2 Ir1 Au1' _cell_volume 73.27040194 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 2.87583133 -0.00000000 0.00000000 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 1.43791566 2.35778559 1.35073722 1 Na Na3 1 1.43791566 -2.35778559 1.35073722 1 [/CIF]
AuIrNa2
Cmmm
65
orthorhombic
mmm
9,862.172464
false
[CIF] data_KRe2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.02300572 _cell_length_b 3.02300572 _cell_length_c 8.49377753 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRe2Ni _chemical_formula_sum 'K1 Re2 Ni1' _cell_volume 77.62092602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.41762813 1 Ni Ni1 1 1.51150286 1.51150286 6.95041339 1 Re Re2 1 0.00000000 0.00000000 8.47828896 1 Re Re3 1 1.51150286 1.51150286 1.38811334 1 [/CIF]
KNiRe2
P4mm
99
tetragonal
4mm
10,059.077806
false
[CIF] data_HfTiBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46500523 _cell_length_b 3.61633824 _cell_length_c 7.32418367 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTiBi2 _chemical_formula_sum 'Hf1 Ti1 Bi2' _cell_volume 91.77664232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73250262 1.80816912 1.74699029 1 Bi Bi1 1 1.73250262 1.80816912 5.57719338 1 Hf Hf2 1 0.00000000 0.00000000 3.66209184 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2HfTi
Pmmm
47
orthorhombic
mmm
11,657.812392
false
[CIF] data_LiCoP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61265826 _cell_length_b 4.61265826 _cell_length_c 4.61265826 _cell_angle_alpha 135.88444123 _cell_angle_beta 135.88444123 _cell_angle_gamma 64.15904154 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoP2 _chemical_formula_sum 'Li1 Co1 P2' _cell_volume 46.91079151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 1.73224420 1.95417990 1 Li Li1 1 0.00000000 -0.00000000 0.00000000 1 P P2 1 1.73224420 -0.00000000 1.95417990 1 P P3 1 -0.00000000 0.00000000 3.90835980 1 [/CIF]
CoLiP2
I-4m2
119
tetragonal
-42m
4,524.608328
false
[CIF] data_Na2GaRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81992439 _cell_length_b 5.81992439 _cell_length_c 5.81992439 _cell_angle_alpha 142.86583450 _cell_angle_beta 142.86583450 _cell_angle_gamma 53.52669536 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2GaRe _chemical_formula_sum 'Na2 Ga1 Re1' _cell_volume 71.38197857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 1.85314977 -0.00000000 2.59822977 1 Na Na2 1 -0.00000000 1.85314977 2.59822977 1 Re Re3 1 0.00000000 -0.00000000 5.19645954 1 [/CIF]
GaNa2Re
I4/mmm
139
tetragonal
4/mmm
7,023.237424
false
[CIF] data_Sr2(FeO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64193800 _cell_length_b 5.64193800 _cell_length_c 19.43262600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2(FeO2)3 _chemical_formula_sum 'Sr8 Fe12 O24' _cell_volume 618.56894264 _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 Sr Sr0 1 4.16394207 4.16394207 7.99802191 1 Sr Sr1 1 1.47799593 1.47799593 7.99802191 1 Sr Sr2 1 4.29896493 1.34297307 17.71433491 1 Sr Sr3 1 1.34297307 4.29896493 17.71433491 1 Sr Sr4 1 1.47799593 1.47799593 11.43460409 1 Sr Sr5 1 4.16394207 4.16394207 11.43460409 1 Sr Sr6 1 1.34297307 4.29896493 1.71829109 1 Sr Sr7 1 4.29896493 1.34297307 1.71829109 1 Fe Fe8 1 1.38985757 4.25208043 9.71631300 1 Fe Fe9 1 4.25208043 1.38985757 9.71631300 1 Fe Fe10 1 1.43111143 1.43111143 0.00000000 1 Fe Fe11 1 4.21082657 4.21082657 0.00000000 1 Fe Fe12 1 0.99365248 4.64828552 5.73536467 1 Fe Fe13 1 4.64828552 0.99365248 5.73536467 1 Fe Fe14 1 1.82731652 1.82731652 15.45167767 1 Fe Fe15 1 3.81462148 3.81462148 15.45167767 1 Fe Fe16 1 4.64828552 0.99365248 13.69726133 1 Fe Fe17 1 0.99365248 4.64828552 13.69726133 1 Fe Fe18 1 3.81462148 3.81462148 3.98094833 1 Fe Fe19 1 1.82731652 1.82731652 3.98094833 1 O O20 1 0.00000000 0.00000000 9.71631300 1 O O21 1 2.82096900 2.82096900 0.00000000 1 O O22 1 0.00000000 2.82096900 9.71631300 1 O O23 1 2.82096900 0.00000000 0.00000000 1 O O24 1 2.82096900 0.00000000 9.71631300 1 O O25 1 0.00000000 2.82096900 0.00000000 1 O O26 1 2.82096900 2.82096900 9.71631300 1 O O27 1 0.00000000 0.00000000 0.00000000 1 O O28 1 1.44688628 4.19505172 7.52225293 1 O O29 1 4.19505172 1.44688628 7.52225293 1 O O30 1 1.37408272 1.37408272 17.23856593 1 O O31 1 4.26785528 4.26785528 17.23856593 1 O O32 1 4.19505172 1.44688628 11.91037307 1 O O33 1 1.44688628 4.19505172 11.91037307 1 O O34 1 4.26785528 4.26785528 2.19406007 1 O O35 1 1.37408272 1.37408272 2.19406007 1 O O36 1 4.62039178 4.62039178 5.55784763 1 O O37 1 1.02154622 1.02154622 5.55784763 1 O O38 1 3.84251522 1.79942278 15.27416063 1 O O39 1 1.79942278 3.84251522 15.27416063 1 O O40 1 1.02154622 1.02154622 13.87477837 1 O O41 1 4.62039178 4.62039178 13.87477837 1 O O42 1 1.79942278 3.84251522 4.15846537 1 O O43 1 3.84251522 1.79942278 4.15846537 1 [/CIF]
Fe12O24Sr8
P4_2/mnm
136
tetragonal
4/mmm
4,711.50102
false
[CIF] data_ZnSi2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44389547 _cell_length_b 3.44389547 _cell_length_c 6.86847525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 96.51532809 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSi2Pb _chemical_formula_sum 'Zn1 Si2 Pb1' _cell_volume 80.93684808 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.43423763 1 Si Si1 1 2.29288315 0.00000000 5.64195809 1 Si Si2 1 2.29288315 0.00000000 1.22651716 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbSi2Zn
Cmmm
65
orthorhombic
mmm
6,744.812674
false
[CIF] data_KFe2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16132568 _cell_length_b 5.16132568 _cell_length_c 2.80876173 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFe2Ag _chemical_formula_sum 'K1 Fe2 Ag1' _cell_volume 74.82339797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.58066284 2.58066284 0.00000000 1 Fe Fe1 1 2.58066284 0.00000000 1.40438087 1 Fe Fe2 1 0.00000000 2.58066284 1.40438087 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgFe2K
P4/mmm
123
tetragonal
4/mmm
5,740.306304
false
[CIF] data_Y2ScRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53741346 _cell_length_b 4.21661869 _cell_length_c 6.63471547 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.15630186 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScRu _chemical_formula_sum 'Y2 Sc1 Ru1' _cell_volume 96.74384276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.69856681 0.00000000 3.24297190 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.75420291 2.10830934 1.80892720 1 Y Y3 1 0.38607692 2.10830934 4.67701660 1 [/CIF]
RuScY2
P2/m
10
monoclinic
2/m
5,558.44166
false
[CIF] data_Hf2Mg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15299198 _cell_length_b 3.15299198 _cell_length_c 13.42456778 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Mg _chemical_formula_sum 'Hf4 Mg2' _cell_volume 133.45844001 _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 Hf Hf0 1 1.57649599 0.00000000 10.03559673 1 Hf Hf1 1 0.00000000 1.57649599 7.83909660 1 Hf Hf2 1 1.57649599 0.00000000 5.58547118 1 Hf Hf3 1 0.00000000 1.57649599 3.38897105 1 Mg Mg4 1 1.57649599 0.00000000 1.09384318 1 Mg Mg5 1 0.00000000 1.57649599 12.33072460 1 [/CIF]
Hf4Mg2
P4/nmm
129
tetragonal
4/mmm
9,488.176813
false
[CIF] data_KBe2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65693065 _cell_length_b 4.65693065 _cell_length_c 4.65693065 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBe2Al _chemical_formula_sum 'K1 Be2 Al1' _cell_volume 71.41415684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.29294724 3.29294724 3.29294724 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Be Be2 1 1.64647362 1.64647362 1.64647362 1 K K3 1 4.93942086 4.93942086 4.93942086 1 [/CIF]
AlBe2K
F-43m
216
cubic
-43m
1,955.611048
false
[CIF] data_NaGaSnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74812440 _cell_length_b 4.74812440 _cell_length_c 4.74812440 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaSnIr _chemical_formula_sum 'Na1 Ga1 Sn1 Ir1' _cell_volume 75.69222442 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.03614644 5.03614644 5.03614644 1 Ir Ir1 1 1.67871548 1.67871548 1.67871548 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 3.35743096 3.35743096 3.35743096 1 [/CIF]
GaIrNaSn
F-43m
216
cubic
-43m
8,855.065509
false
[CIF] data_VNiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34783112 _cell_length_b 3.81866437 _cell_length_c 4.27522412 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNiGe2 _chemical_formula_sum 'V1 Ni1 Ge2' _cell_volume 54.65550580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 1.67391556 0.00000000 2.13761206 1 Ge Ge1 1 1.67391556 1.90933219 0.00000000 1 Ni Ni2 1 0.00000000 1.90933219 2.13761206 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2NiV
Pmmm
47
orthorhombic
mmm
7,744.803454
false
[CIF] data_BaAlReRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83554923 _cell_length_b 4.83554923 _cell_length_c 4.83554923 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAlReRu _chemical_formula_sum 'Ba1 Al1 Re1 Ru1' _cell_volume 79.95072919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 5.12887447 5.12887447 5.12887447 1 Re Re2 1 1.70962483 1.70962483 1.70962483 1 Ru Ru3 1 3.41924965 3.41924965 3.41924965 1 [/CIF]
AlBaReRu
F-43m
216
cubic
-43m
9,379.219381
false
[CIF] data_SrTaSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23057943 _cell_length_b 5.23057943 _cell_length_c 3.72929677 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaSb2 _chemical_formula_sum 'Sr1 Ta1 Sb2' _cell_volume 102.02968554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 2.61528971 0.00000000 1.86464838 1 Sb Sb1 1 0.00000000 2.61528971 1.86464838 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 2.61528971 2.61528971 0.00000000 1 [/CIF]
Sb2SrTa
P4/mmm
123
tetragonal
4/mmm
8,334.260032
false
[CIF] data_LiAsRh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15328628 _cell_length_b 4.15328628 _cell_length_c 4.15328628 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAsRh3 _chemical_formula_sum 'Li1 As1 Rh3' _cell_volume 71.64330336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.07664314 2.07664314 2.07664314 1 Rh Rh1 1 0.00000000 2.07664314 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 2.07664314 1 Rh Rh3 1 2.07664314 0.00000000 0.00000000 1 Li Li4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsLiRh3
Pm-3m
221
cubic
m-3m
9,052.791031
false
[CIF] data_Ca2Mg2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.30577886 _cell_length_b 9.30577886 _cell_length_c 9.30577886 _cell_angle_alpha 155.38306987 _cell_angle_beta 155.38306987 _cell_angle_gamma 35.09238543 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Mg2Cu _chemical_formula_sum 'Ca2 Mg2 Cu1' _cell_volume 139.66853925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 7.24972277 1 Ca Ca1 1 0.00000000 0.00000000 10.49591747 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 1.98375695 4.43641006 1 Mg Mg4 1 1.98375695 -0.00000000 4.43641006 1 [/CIF]
Ca2CuMg2
I4/mmm
139
tetragonal
4/mmm
2,286.424636
false
[CIF] data_Co2NiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20375689 _cell_length_b 4.20375689 _cell_length_c 4.20375689 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2NiSn _chemical_formula_sum 'Co2 Ni1 Sn1' _cell_volume 52.52883598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 1.48625250 1.48625250 1.48625250 1 Ni Ni2 1 2.97250500 2.97250500 2.97250500 1 Sn Sn3 1 4.45875750 4.45875750 4.45875750 1 [/CIF]
Co2NiSn
F-43m
216
cubic
-43m
9,334.054569
false
[CIF] data_MnAs2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96603018 _cell_length_b 2.96603018 _cell_length_c 8.24664445 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.18115716 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAs2Os _chemical_formula_sum 'Mn1 As2 Os1' _cell_volume 62.71383334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47895246 0.00000000 6.18697177 1 As As1 1 1.47895246 0.00000000 2.05967268 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 0.00000000 0.00000000 4.12332222 1 [/CIF]
As2MnOs
Cmmm
65
orthorhombic
mmm
10,459.121523
false
[CIF] data_K2VPO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79713000 _cell_length_b 13.32137130 _cell_length_c 8.07288651 _cell_angle_alpha 90.00000000 _cell_angle_beta 120.99149250 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2VPO6 _chemical_formula_sum 'K8 V4 P4 O24' _cell_volume 626.62496327 _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 K K0 1 5.99616076 4.88897884 0.36966773 1 K K1 1 1.57623740 12.22474043 0.63123326 1 K K2 1 3.14248439 5.56405478 2.82898256 1 K K3 1 -1.27743897 11.54966449 3.09054809 1 K K4 1 3.91775256 1.77170681 3.82988355 1 K K5 1 -0.50217080 7.75731652 4.09144908 1 K K6 1 1.06407619 1.09663087 6.28919838 1 K K7 1 -3.35584717 8.43239246 6.55076391 1 O O8 1 4.92481664 8.91984382 0.04502052 1 O O9 1 4.11978723 11.63445555 0.57416835 1 O O10 1 0.25470812 2.59513621 0.91022361 1 O O11 1 2.87566362 8.00070357 1.30911971 1 O O12 1 3.72606684 3.13836095 1.42790906 1 O O13 1 5.24008296 6.99634597 1.63113577 1 O O14 1 -0.52136116 0.33566032 1.82908005 1 O O15 1 0.99265496 9.79904660 2.03230676 1 O O16 1 1.84305818 1.34001792 2.15109610 1 O O17 1 4.46401367 9.25582186 2.54999221 1 O O18 1 0.59893456 4.97376990 2.88604747 1 O O19 1 -0.20609485 2.25915817 3.41519530 1 O O20 1 2.84640844 11.06221313 3.50523634 1 O O21 1 2.04137903 8.34760140 4.03438417 1 O O22 1 -1.82370008 4.06554944 4.37043943 1 O O23 1 0.79725542 11.98135338 4.76933553 1 O O24 1 1.64765864 3.52232470 4.88812488 1 O O25 1 3.16167476 12.98571098 5.09135159 1 O O26 1 -2.59976936 6.32502533 5.28929587 1 O O27 1 -1.08575324 10.18301035 5.49252258 1 O O28 1 -0.23535002 5.32066773 5.61131192 1 O O29 1 2.38560547 10.72623509 6.01020803 1 O O30 1 -1.47947364 1.68691575 6.34626329 1 O O31 1 -2.28450305 4.40152748 6.87541112 1 P P32 1 4.44006233 8.24462587 1.36154877 1 P P33 1 0.27865946 1.58394022 2.09866705 1 P P34 1 2.36165413 11.73743108 4.82176458 1 P P35 1 -1.79974874 5.07674543 5.55888287 1 V V36 1 2.29697002 2.66203427 0.70254838 1 V V37 1 2.42175178 9.32271992 2.75766744 1 V V38 1 0.21856182 3.99865138 4.16276420 1 V V39 1 0.34334358 10.65933703 6.21788326 1 [/CIF]
K8O24P4V4
P2_1/c
14
monoclinic
2/m
2,714.719644
false
[CIF] data_NaCdFePb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03147954 _cell_length_b 5.03147954 _cell_length_c 5.03147954 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCdFePb _chemical_formula_sum 'Na1 Cd1 Fe1 Pb1' _cell_volume 90.06833499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.55779330 3.55779330 3.55779330 1 Fe Fe1 1 1.77889665 1.77889665 1.77889665 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 5.33668995 5.33668995 5.33668995 1 [/CIF]
CdFeNaPb
F-43m
216
cubic
-43m
7,345.919805
false