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_ScAl2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93257923 _cell_length_b 3.93257923 _cell_length_c 4.06820757 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScAl2Ni _chemical_formula_sum 'Sc1 Al2 Ni1' _cell_volume 62.91555991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96628961 2.03410379 1 Al Al1 1 1.96628961 0.00000000 2.03410379 1 Ni Ni2 1 1.96628961 1.96628961 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2NiSc
P4/mmm
123
tetragonal
4/mmm
4,159.885568
false
[CIF] data_MgRhBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81995277 _cell_length_b 4.10733839 _cell_length_c 5.63152115 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.64555480 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRhBr2 _chemical_formula_sum 'Mg1 Rh1 Br2' _cell_volume 88.35204999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.01980534 2.05366919 4.15805618 1 Br Br1 1 2.73669810 2.05366919 1.47310753 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Rh Rh3 1 1.87825172 0.00000000 2.81558185 1 [/CIF]
Br2MgRh
P2/m
10
monoclinic
2/m
5,394.390194
false
[CIF] data_CsGeB3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.47712700 _cell_length_b 9.63001700 _cell_length_c 6.98451500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGeB3O7 _chemical_formula_sum 'Cs4 Ge4 B12 O28' _cell_volume 637.44102196 _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 B B0 1 8.04944838 0.66945856 1.39801012 1 B B1 1 3.31088488 4.14554994 1.39801012 1 B B2 1 6.39735845 4.90602853 2.57870019 1 B B3 1 1.65879495 9.53899697 2.57870019 1 B B4 1 5.06955846 6.94825844 3.18225022 1 B B5 1 0.33099496 7.49676706 3.18225022 1 B B6 1 6.16624212 5.48446706 4.89026762 1 B B7 1 1.42767862 8.96055844 4.89026762 1 B B8 1 7.81833205 0.09102003 6.07095769 1 B B9 1 3.07976855 4.72398847 6.07095769 1 B B10 1 9.14613204 2.13324994 6.67450772 1 B B11 1 4.40756854 2.68175856 6.67450772 1 Cs Cs12 1 9.42791839 6.46730852 0.03732001 1 Cs Cs13 1 4.68935489 7.97771698 0.03732001 1 Cs Cs14 1 4.78777211 1.65230002 3.52957751 1 Cs Cs15 1 0.04920861 3.16270848 3.52957751 1 Ge Ge16 1 2.53483858 5.84801850 3.44523020 1 Ge Ge17 1 7.27340208 8.59700700 3.44523020 1 Ge Ge18 1 2.20372492 1.03301000 6.93748770 1 Ge Ge19 1 6.94228842 3.78199850 6.93748770 1 O O20 1 2.82473859 5.02516850 0.43735000 1 O O21 1 7.56330209 9.41985700 0.43735000 1 O O22 1 8.82422844 1.72705852 1.06789009 1 O O23 1 4.08566494 3.08794998 1.06789009 1 O O24 1 2.29661858 0.76140856 1.70737014 1 O O25 1 7.03518208 4.05359994 1.70737014 1 O O26 1 5.59038848 5.92935853 2.21319011 1 O O27 1 0.85182498 8.51566697 2.21319011 1 O O28 1 7.71970842 0.53550859 2.73191021 1 O O29 1 2.98114492 4.27949991 2.73191021 1 O O30 1 0.91292856 6.17552844 2.89446019 1 O O31 1 5.65149206 8.26949706 2.89446019 1 O O32 1 3.62660854 7.13159846 3.01085022 1 O O33 1 8.36517204 7.31342704 3.01085022 1 O O34 1 1.91382491 0.21016000 3.92960750 1 O O35 1 6.65238841 4.60484850 3.92960750 1 O O36 1 5.39146206 6.54206702 4.56014759 1 O O37 1 0.65289856 7.90295848 4.56014759 1 O O38 1 2.44194492 5.57641706 5.19962764 1 O O39 1 7.18050842 8.86860844 5.19962764 1 O O40 1 8.62530202 1.11435003 5.70544761 1 O O41 1 3.88673852 3.70065847 5.70544761 1 O O42 1 6.49598208 5.35051709 6.22416771 1 O O43 1 1.75741858 9.09450841 6.22416771 1 O O44 1 3.82563494 1.36051994 6.38671769 1 O O45 1 8.56419844 3.45448856 6.38671769 1 O O46 1 1.11195496 2.31658996 6.50310772 1 O O47 1 5.85051846 2.49841854 6.50310772 1 [/CIF]
B12Cs4Ge4O28
Pna2_1
33
orthorhombic
mm2
3,646.743134
true
[CIF] data_Hf2VSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58477387 _cell_length_b 3.58477387 _cell_length_c 6.15415238 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2VSb _chemical_formula_sum 'Hf2 V1 Sb1' _cell_volume 79.08457334 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.79238694 1.79238694 1.47680530 1 Hf Hf1 1 1.79238694 1.79238694 4.67734708 1 Sb Sb2 1 0.00000000 0.00000000 3.07707619 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2SbV
P4/mmm
123
tetragonal
4/mmm
11,121.724332
false
[CIF] data_VHg2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10059555 _cell_length_b 5.10059555 _cell_length_c 5.10059555 _cell_angle_alpha 132.71627617 _cell_angle_beta 132.71627617 _cell_angle_gamma 69.10007211 _symmetry_Int_Tables_number 1 _chemical_formula_structural VHg2Mo _chemical_formula_sum 'V1 Hg2 Mo1' _cell_volume 70.30466793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04543290 -0.00000000 2.10050491 1 Hg Hg1 1 0.00000000 -0.00000000 4.20100981 1 Mo Mo2 1 0.00000000 2.04543290 2.10050490 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hg2MoV
I-4m2
119
tetragonal
-42m
12,945.239189
false
[CIF] data_TeMo2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60712825 _cell_length_b 4.60712825 _cell_length_c 4.60712825 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeMo2Cl _chemical_formula_sum 'Te1 Mo2 Cl1' _cell_volume 69.14740842 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.62886581 1.62886581 1.62886581 1 Mo Mo2 1 4.88659744 4.88659744 4.88659744 1 Te Te3 1 3.25773163 3.25773163 3.25773163 1 [/CIF]
ClMo2Te
Fm-3m
225
cubic
m-3m
8,524.492612
false
[CIF] data_CaFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20537731 _cell_length_b 8.20537731 _cell_length_c 8.20537731 _cell_angle_alpha 26.48592880 _cell_angle_beta 26.48592880 _cell_angle_gamma 26.48592880 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFe _chemical_formula_sum 'Ca2 Fe2' _cell_volume 96.85281011 _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 Ca Ca0 1 -0.00000000 0.00000000 14.00752112 1 Ca Ca1 1 0.00000000 -0.00000000 9.73179050 1 Fe Fe2 1 0.00000000 0.00000000 3.96847318 1 Fe Fe3 1 0.00000000 0.00000000 19.77083843 1 [/CIF]
Ca2Fe2
R-3m
166
trigonal
-3m
3,289.194987
false
[CIF] data_Zn2FeNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60275029 _cell_length_b 4.22424042 _cell_length_c 4.53519955 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2FeNi _chemical_formula_sum 'Zn2 Fe1 Ni1' _cell_volume 49.86289993 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.40155569 1 Ni Ni1 1 0.00000000 2.11212021 1.00278768 1 Zn Zn2 1 1.30137515 0.00000000 0.19165010 1 Zn Zn3 1 1.30137515 2.11212021 3.20680586 1 [/CIF]
FeNiZn2
Pmm2
25
orthorhombic
mm2
8,168.951774
false
[CIF] data_ScTl2Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47287812 _cell_length_b 3.47287812 _cell_length_c 8.61983768 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTl2Cd _chemical_formula_sum 'Sc1 Tl2 Cd1' _cell_volume 103.96284888 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.73643906 1.73643906 4.54025944 1 Sc Sc1 1 0.00000000 0.00000000 6.38852529 1 Tl Tl2 1 1.73643906 1.73643906 8.38812817 1 Tl Tl3 1 0.00000000 0.00000000 2.23268131 1 [/CIF]
CdScTl2
P4mm
99
tetragonal
4mm
9,042.526477
false
[CIF] data_BaPdCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92014310 _cell_length_b 3.92014310 _cell_length_c 6.69073034 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPdCl2 _chemical_formula_sum 'Ba1 Pd1 Cl2' _cell_volume 102.81994537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.34536517 1 Cl Cl1 1 1.96007155 1.96007155 4.99867508 1 Cl Cl2 1 1.96007155 1.96007155 1.69205526 1 Pd Pd3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaCl2Pd
P4/mmm
123
tetragonal
4/mmm
5,081.640255
false
[CIF] data_La2AlTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55037777 _cell_length_b 4.55037777 _cell_length_c 6.43128620 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2AlTe _chemical_formula_sum 'La2 Al1 Te1' _cell_volume 133.16581235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 2.27518888 2.27518888 0.00000000 1 La La2 1 0.00000000 0.00000000 3.21564310 1 Te Te3 1 2.27518888 2.27518888 3.21564310 1 [/CIF]
AlLa2Te
P4/mmm
123
tetragonal
4/mmm
5,391.808829
false
[CIF] data_MoRhPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32952147 _cell_length_b 5.32952147 _cell_length_c 5.32952147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoRhPb3 _chemical_formula_sum 'Mo1 Rh1 Pb3' _cell_volume 151.37865713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.66476074 0.00000000 1 Pb Pb1 1 0.00000000 0.00000000 2.66476074 1 Pb Pb2 1 2.66476074 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.00000000 1 Rh Rh4 1 2.66476074 2.66476074 2.66476074 1 [/CIF]
MoPb3Rh
Pm-3m
221
cubic
m-3m
9,000.046911
false
[CIF] data_MgAlNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23543254 _cell_length_b 4.23543254 _cell_length_c 2.91319260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlNi _chemical_formula_sum 'Mg1 Al1 Ni1' _cell_volume 45.25800107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.44532813 2.46165066 1 Mg Mg1 1 0.00000000 0.00000000 0.97919972 1 Ni Ni2 1 2.11771625 1.22266407 2.38553482 1 [/CIF]
AlMgNi
P3m1
156
trigonal
3m
4,035.219859
false
[CIF] data_Ca2VAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38368225 _cell_length_b 3.38368225 _cell_length_c 8.91046832 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2VAg _chemical_formula_sum 'Ca2 V1 Ag1' _cell_volume 102.01867456 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 1.69184113 1.69184113 6.23998778 1 Ca Ca1 1 0.00000000 0.00000000 8.37809965 1 Ca Ca2 1 1.69184113 1.69184113 2.76031695 1 V V3 1 0.00000000 0.00000000 4.89776642 1 [/CIF]
AgCa2V
P4mm
99
tetragonal
4mm
3,889.60043
false
[CIF] data_TlRe3S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99366145 _cell_length_b 4.99366145 _cell_length_c 4.99366145 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlRe3S _chemical_formula_sum 'Tl1 Re3 S1' _cell_volume 124.52521115 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.49683073 0.00000000 2.49683073 1 Re Re1 1 2.49683073 2.49683073 0.00000000 1 Re Re2 1 0.00000000 2.49683073 2.49683073 1 Tl Tl3 1 2.49683073 2.49683073 2.49683073 1 S S4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Re3STl
Pm-3m
221
cubic
m-3m
10,602.219591
false
[CIF] data_FeGe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84856026 _cell_length_b 2.84856026 _cell_length_c 7.90496053 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeGe2Pt _chemical_formula_sum 'Fe1 Ge2 Pt1' _cell_volume 64.14318594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.85877976 1 Ge Ge1 1 1.42428013 1.42428013 7.58219135 1 Ge Ge2 1 0.00000000 0.00000000 2.21551941 1 Pt Pt3 1 1.42428013 1.42428013 4.10591081 1 [/CIF]
FeGe2Pt
P4mm
99
tetragonal
4mm
10,257.060337
false
[CIF] data_MgBOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96568105 _cell_length_b 3.96568105 _cell_length_c 3.96568105 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgBOs _chemical_formula_sum 'Mg1 B1 Os1' _cell_volume 44.09997539 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.40207998 1.40207998 1.40207998 1 Os Os2 1 2.80415996 2.80415996 2.80415996 1 [/CIF]
BMgOs
F-43m
216
cubic
-43m
8,485.171096
false
[CIF] data_NbSiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97780686 _cell_length_b 2.97780686 _cell_length_c 10.14956541 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSiCl2 _chemical_formula_sum 'Nb1 Si1 Cl2' _cell_volume 89.99958305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.48890343 1.48890343 3.53592052 1 Cl Cl1 1 1.48890343 1.48890343 6.61364489 1 Nb Nb2 1 0.00000000 0.00000000 5.07478271 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2NbSi
P4/mmm
123
tetragonal
4/mmm
3,540.66483
false
[CIF] data_CaS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00747016 _cell_length_b 7.00747016 _cell_length_c 3.76597281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaS _chemical_formula_sum 'Ca3 S3' _cell_volume 160.15124772 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 3.50373508 2.02288239 1.88298641 1 Ca Ca2 1 -0.00000000 4.04576479 1.88298641 1 S S3 1 -1.32470730 2.29446034 0.00000000 1 S S4 1 2.17902779 3.77418684 0.00000000 1 S S5 1 2.64941459 0.00000000 0.00000000 1 [/CIF]
Ca3S3
P-62m
189
hexagonal
-6m2
2,244.059762
false
[CIF] data_GePClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50739600 _cell_length_b 5.36716500 _cell_length_c 10.29951700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePClO2 _chemical_formula_sum 'Ge4 P4 Cl4 O8' _cell_volume 470.28210587 _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 Ge Ge0 1 0.65905946 1.34179125 1.57979142 1 Ge Ge1 1 4.91275746 1.34179125 3.56996708 1 Ge Ge2 1 7.84833654 4.02537375 8.71972558 1 Ge Ge3 1 3.59463854 4.02537375 6.72954992 1 P P4 1 0.36114747 4.02537375 3.70693006 1 P P5 1 4.61484547 4.02537375 1.44282844 1 P P6 1 8.14624853 1.34179125 6.59258694 1 P P7 1 3.89255053 1.34179125 8.85668856 1 Cl Cl8 1 7.12468893 1.34179125 0.44146820 1 Cl Cl9 1 2.87099093 1.34179125 4.70829030 1 Cl Cl10 1 1.38270707 4.02537375 9.85804880 1 Cl Cl11 1 5.63640507 4.02537375 5.59122670 1 O O12 1 0.09230525 5.29629159 2.88568777 1 O O13 1 4.34600325 2.75445591 2.26407073 1 O O14 1 8.41509075 2.61270909 7.41382923 1 O O15 1 4.16139275 0.07087341 8.03544627 1 O O16 1 8.41509075 0.07087341 7.41382923 1 O O17 1 4.16139275 2.61270909 8.03544627 1 O O18 1 0.09230525 2.75445591 2.88568777 1 O O19 1 4.34600325 5.29629159 2.26407073 1 [/CIF]
Cl4Ge4O8P4
Pnma
62
orthorhombic
mmm
2,416.090641
false
[CIF] data_Pd5Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85102806 _cell_length_b 4.85102806 _cell_length_c 4.68084324 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd5Au _chemical_formula_sum 'Pd5 Au1' _cell_volume 95.39427309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 3.22334443 0.00000000 2.34042162 1 Pd Pd2 1 0.81384182 1.40961538 2.34042162 1 Pd Pd3 1 -1.61167221 2.79149816 2.34042162 1 Pd Pd4 1 2.42551403 1.40037118 0.00000000 1 Pd Pd5 1 -0.00000000 2.80074236 0.00000000 1 [/CIF]
AuPd5
P-62m
189
hexagonal
-6m2
12,690.945499
false
[CIF] data_K2NaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03881162 _cell_length_b 4.03881162 _cell_length_c 9.81762554 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NaSi _chemical_formula_sum 'K2 Na1 Si1' _cell_volume 160.14510095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 8.99161530 1 K K1 1 2.01940581 2.01940581 3.07324834 1 Na Na2 1 0.00000000 0.00000000 5.69766625 1 Si Si3 1 2.01940581 2.01940581 6.78153397 1 [/CIF]
K2NaSi
P4mm
99
tetragonal
4mm
1,340.526043
false
[CIF] data_SbAs2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28150730 _cell_length_b 3.28150730 _cell_length_c 7.67009091 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbAs2P _chemical_formula_sum 'Sb1 As2 P1' _cell_volume 82.59376447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.64075365 1.64075365 6.28136273 1 As As1 1 1.64075365 1.64075365 1.38872818 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.00000000 0.00000000 3.83504546 1 [/CIF]
As2PSb
P4/mmm
123
tetragonal
4/mmm
6,083.278432
false
[CIF] data_K2WCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42112571 _cell_length_b 6.42112571 _cell_length_c 6.42112571 _cell_angle_alpha 135.93743235 _cell_angle_beta 111.20826691 _cell_angle_gamma 85.39189751 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2WCl _chemical_formula_sum 'K2 W1 Cl1' _cell_volume 164.92933385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 -0.00000000 3.62734192 2.79207095 1 K K2 1 2.40864635 -0.00000000 1.92721594 1 W W3 1 0.00000000 0.00000000 4.71928689 1 [/CIF]
ClK2W
Immm
71
orthorhombic
mmm
2,995.180367
false
[CIF] data_AsIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29143910 _cell_length_b 4.55592184 _cell_length_c 4.29872853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsIr _chemical_formula_sum 'As2 Ir2' _cell_volume 64.46175253 _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 0.00000000 2.76789662 1 As As1 1 1.64571955 2.27796092 1.53083191 1 Ir Ir2 1 1.64571955 0.00000000 0.46568668 1 Ir Ir3 1 0.00000000 2.27796092 3.83304185 1 [/CIF]
As2Ir2
Pmmn
59
orthorhombic
mmm
13,763.016489
false
[CIF] data_BeCr2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99988543 _cell_length_b 3.99988543 _cell_length_c 3.99988543 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCr2Cu _chemical_formula_sum 'Be1 Cr2 Cu1' _cell_volume 45.25094540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 1.41417306 1.41417306 1.41417306 1 Cr Cr2 1 4.24251917 4.24251917 4.24251917 1 Cu Cu3 1 2.82834611 2.82834611 2.82834611 1 [/CIF]
BeCr2Cu
Fm-3m
225
cubic
m-3m
6,478.733294
false
[CIF] data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 1.69259308 _cell_length_b 1.69259308 _cell_length_c 6.08775489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C2 _cell_volume 15.10403247 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.00000000 0.97721907 1.52193872 1 C C1 1 0.84629654 0.48860953 4.56581617 1 [/CIF]
C2
P6_3/mmc
194
hexagonal
6/mmm
2,640.915481
false
[CIF] data_YTlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52203587 _cell_length_b 5.52203587 _cell_length_c 5.52203587 _cell_angle_alpha 140.22255748 _cell_angle_beta 140.22255748 _cell_angle_gamma 57.51553233 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTlPd _chemical_formula_sum 'Y1 Tl1 Pd1' _cell_volume 68.33513598 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 -0.00000000 0.01685669 1 Tl Tl1 1 -0.00000000 0.00000000 3.31273743 1 Y Y2 1 0.00000000 -0.00000000 6.35231895 1 [/CIF]
PdTlY
I4mm
107
tetragonal
4mm
9,712.904633
false
[CIF] data_ZnIn2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23114485 _cell_length_b 5.23114485 _cell_length_c 5.23114485 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnIn2Sb _chemical_formula_sum 'Zn1 In2 Sb1' _cell_volume 101.22207611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.84948900 1.84948900 1.84948900 1 In In1 1 5.54846700 5.54846700 5.54846700 1 Sb Sb2 1 3.69897800 3.69897800 3.69897800 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2SbZn
Fm-3m
225
cubic
m-3m
6,837.172845
false
[CIF] data_MgMnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93899850 _cell_length_b 4.93899850 _cell_length_c 4.93899850 _cell_angle_alpha 145.32385518 _cell_angle_beta 136.77583811 _cell_angle_gamma 56.56017602 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnIr _chemical_formula_sum 'Mg1 Mn1 Ir1' _cell_volume 46.58346818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 8.58646884 1 Mg Mg1 1 -0.00000000 -0.00000000 5.77067351 1 Mn Mn2 1 -0.00000000 0.00000000 3.04081688 1 [/CIF]
IrMgMn
Imm2
44
orthorhombic
mm2
9,676.609049
false
[CIF] data_MgTa2Ga _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86599811 _cell_length_b 4.09620396 _cell_length_c 4.43514321 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTa2Ga _chemical_formula_sum 'Mg1 Ta2 Ga1' _cell_volume 70.23455873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.93299906 2.04810198 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 0.00000000 2.04810198 2.21757160 1 Ta Ta3 1 1.93299906 0.00000000 2.21757160 1 [/CIF]
GaMgTa2
Pmmm
47
orthorhombic
mmm
10,779.297665
false
[CIF] data_LaYHf2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90807190 _cell_length_b 5.90807190 _cell_length_c 5.90807190 _cell_angle_alpha 132.92086724 _cell_angle_beta 132.92086724 _cell_angle_gamma 68.77844839 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYHf2 _chemical_formula_sum 'La1 Y1 Hf2' _cell_volume 108.57865551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.35957912 2.43772878 1 Hf Hf1 1 2.35957912 -0.00000000 2.43772877 1 La La2 1 0.00000000 0.00000000 4.87545755 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Hf2LaY
I4/mmm
139
tetragonal
4/mmm
8,943.815159
false
[CIF] data_LiYTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40386588 _cell_length_b 6.40386588 _cell_length_c 6.40386588 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYTe4 _chemical_formula_sum 'Li1 Y1 Te4' _cell_volume 185.69990658 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Te Te1 1 5.66069294 5.66069294 3.39574104 1 Te Te2 1 5.66069294 3.39574104 5.66069294 1 Te Te3 1 3.39574104 5.66069294 5.66069294 1 Te Te4 1 3.39574104 3.39574104 3.39574104 1 Y Y5 1 6.79232548 6.79232548 6.79232548 1 [/CIF]
LiTe4Y
F-43m
216
cubic
-43m
5,421.093618
false
[CIF] data_LaBeOsPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92926751 _cell_length_b 4.92926751 _cell_length_c 4.92926751 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBeOsPb _chemical_formula_sum 'La1 Be1 Os1 Pb1' _cell_volume 84.69000621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 3.48551848 3.48551848 3.48551848 1 Os Os2 1 5.22827772 5.22827772 5.22827772 1 Pb Pb3 1 1.74275924 1.74275924 1.74275924 1 [/CIF]
BeLaOsPb
F-43m
216
cubic
-43m
10,692.773818
false
[CIF] data_CdP2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74764586 _cell_length_b 4.05370663 _cell_length_c 4.45068174 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdP2Pd _chemical_formula_sum 'Cd1 P2 Pd1' _cell_volume 67.61411997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02685332 2.22534087 1 P P1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 1.87382293 2.02685332 0.00000000 1 Pd Pd3 1 1.87382293 0.00000000 2.22534087 1 [/CIF]
CdP2Pd
Pmmm
47
orthorhombic
mmm
6,895.655943
false
[CIF] data_NaYBe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85303733 _cell_length_b 4.85303733 _cell_length_c 3.31505856 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYBe2 _chemical_formula_sum 'Na1 Y1 Be2' _cell_volume 78.07616415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.42651867 0.00000000 1.65752928 1 Be Be1 1 0.00000000 2.42651867 1.65752928 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 2.42651867 2.42651867 0.00000000 1 [/CIF]
Be2NaY
P4/mmm
123
tetragonal
4/mmm
2,763.16351
false
[CIF] data_ScSb2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99606036 _cell_length_b 4.99606036 _cell_length_c 4.99606036 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSb2Pt _chemical_formula_sum 'Sc1 Sb2 Pt1' _cell_volume 88.17958128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.29912224 5.29912224 5.29912224 1 Sb Sb1 1 1.76637408 1.76637408 1.76637408 1 Sb Sb2 1 3.53274816 3.53274816 3.53274816 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtSb2Sc
F-43m
216
cubic
-43m
9,106.07777
false
[CIF] data_FeNi2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14204958 _cell_length_b 3.14204958 _cell_length_c 5.97524323 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNi2Br _chemical_formula_sum 'Fe1 Ni2 Br1' _cell_volume 58.99044277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.98762162 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 1.57102479 1.57102479 1.21122220 1 Ni Ni3 1 1.57102479 1.57102479 4.76402103 1 [/CIF]
BrFeNi2
P4/mmm
123
tetragonal
4/mmm
7,125.663906
false
[CIF] data_KMgBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82616638 _cell_length_b 7.82616638 _cell_length_c 7.82616638 _cell_angle_alpha 34.09851089 _cell_angle_beta 34.09851089 _cell_angle_gamma 34.09851089 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgBr2 _chemical_formula_sum 'K1 Mg1 Br2' _cell_volume 134.31137159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.75269761 1 Br Br1 1 -0.00000000 0.00000000 16.33935082 1 K K2 1 -0.00000000 0.00000000 11.04602422 1 Mg Mg3 1 -0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Br2KMg
R-3m
166
trigonal
-3m
2,759.640373
false
[CIF] data_Ca2NiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29379131 _cell_length_b 6.29379131 _cell_length_c 6.29379131 _cell_angle_alpha 147.48065584 _cell_angle_beta 131.97723063 _cell_angle_gamma 59.19984274 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2NiSn _chemical_formula_sum 'Ca2 Ni1 Sn1' _cell_volume 98.79060776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.81879872 1 Ca Ca1 1 1.76220540 -0.00000000 3.17126297 1 Ni Ni2 1 0.00000000 -0.00000000 5.73999927 1 Sn Sn3 1 0.00000000 2.56105796 2.15963452 1 [/CIF]
Ca2NiSn
Imm2
44
orthorhombic
mm2
4,329.231851
false
[CIF] data_SbPBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27700153 _cell_length_b 4.03243128 _cell_length_c 8.05924970 _cell_angle_alpha 90.00000000 _cell_angle_beta 94.24331687 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPBr2 _chemical_formula_sum 'Sb1 P1 Br2' _cell_volume 138.61456928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.42025910 0.00000000 7.40260697 1 Br Br1 1 1.95437043 2.01621564 2.50585337 1 P P2 1 3.63594596 0.00000000 5.14390915 1 Sb Sb3 1 1.89314238 2.01621564 5.04052517 1 [/CIF]
Br2PSb
Pm
6
monoclinic
m
3,744.107192
false
[CIF] data_CdCuReBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82310989 _cell_length_b 4.82310989 _cell_length_c 4.82310989 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCuReBi _chemical_formula_sum 'Cd1 Cu1 Re1 Bi1' _cell_volume 79.33530092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.11568056 5.11568057 5.11568057 1 Cd Cd1 1 3.41045371 3.41045371 3.41045371 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 1.70522686 1.70522686 1.70522685 1 [/CIF]
BiCdCuRe
F-43m
216
cubic
-43m
11,954.421019
false
[CIF] data_LaCu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57704880 _cell_length_b 6.57704880 _cell_length_c 8.04595274 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCu3 _chemical_formula_sum 'La4 Cu12' _cell_volume 301.41873098 _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 Cu Cu0 1 3.28852440 0.00000000 0.00000000 1 Cu Cu1 1 3.28852440 0.00000000 4.02297637 1 Cu Cu2 1 -1.64426220 2.84794567 0.00000000 1 Cu Cu3 1 1.64426220 2.84794567 0.00000000 1 Cu Cu4 1 1.64426220 2.84794567 4.02297637 1 Cu Cu5 1 -1.64426220 2.84794567 4.02297637 1 Cu Cu6 1 3.28852440 3.33020842 2.01148819 1 Cu Cu7 1 0.00000000 2.36568292 6.03446456 1 Cu Cu8 1 2.04874151 1.18284146 2.01148819 1 Cu Cu9 1 4.52830729 1.18284146 2.01148819 1 Cu Cu10 1 -1.23978289 4.51304988 6.03446456 1 Cu Cu11 1 1.23978289 4.51304988 6.03446456 1 La La12 1 0.00000000 0.00000000 0.00000000 1 La La13 1 0.00000000 0.00000000 4.02297637 1 La La14 1 0.00000000 3.79726089 2.01148819 1 La La15 1 3.28852440 1.89863045 6.03446456 1 [/CIF]
Cu12La4
P6_3/mmc
194
hexagonal
6/mmm
7,261.9215
false
[CIF] data_SrCuTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69073635 _cell_length_b 4.69073635 _cell_length_c 4.69073635 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCuTc _chemical_formula_sum 'Sr1 Cu1 Tc1' _cell_volume 72.98070793 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 4.97527722 4.97527722 4.97527722 1 Tc Tc2 1 1.65842574 1.65842574 1.65842574 1 [/CIF]
CuSrTc
F-43m
216
cubic
-43m
5,689.923671
false
[CIF] data_Zr2FeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26178213 _cell_length_b 3.26178213 _cell_length_c 6.55274176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2FeMo _chemical_formula_sum 'Zr2 Fe1 Mo1' _cell_volume 69.71607864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.00000000 0.00000000 3.27637088 1 Zr Zr2 1 1.63089106 1.63089106 4.98090689 1 Zr Zr3 1 1.63089106 1.63089106 1.57183487 1 [/CIF]
FeMoZr2
P4/mmm
123
tetragonal
4/mmm
7,961.436952
false
[CIF] data_Sr2VBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59707471 _cell_length_b 3.59707471 _cell_length_c 9.17338587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2VBr _chemical_formula_sum 'Sr2 V1 Br1' _cell_volume 118.69394871 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.58669294 1 Sr Sr1 1 1.79853735 1.79853735 6.90175675 1 Sr Sr2 1 1.79853735 1.79853735 2.27162912 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrSr2V
P4/mmm
123
tetragonal
4/mmm
4,282.1638
false
[CIF] data_ReBSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16118726 _cell_length_b 5.16118726 _cell_length_c 5.16118726 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReBSb3 _chemical_formula_sum 'Re1 B1 Sb3' _cell_volume 137.48295235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.58059363 2.58059363 2.58059363 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 2.58059363 0.00000000 2.58059363 1 Sb Sb3 1 2.58059363 2.58059363 0.00000000 1 Sb Sb4 1 0.00000000 2.58059363 2.58059363 1 [/CIF]
BReSb3
Pm-3m
221
cubic
m-3m
6,791.516912
false
[CIF] data_AgSb2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99912334 _cell_length_b 2.99912334 _cell_length_c 10.33810094 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.47264664 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSb2W _chemical_formula_sum 'Ag1 Sb2 W1' _cell_volume 90.79393684 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.86674298 1 Sb Sb1 1 1.87777996 0.00000000 0.48418909 1 Sb Sb2 1 0.00000000 0.00000000 7.13210314 1 W W3 1 1.87777996 0.00000000 5.02411619 1 [/CIF]
AgSb2W
Cmm2
35
orthorhombic
mm2
9,788.840164
false
[CIF] data_TiZn2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72497384 _cell_length_b 4.30043131 _cell_length_c 5.10291845 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.34961946 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZn2Re _chemical_formula_sum 'Ti1 Zn2 Re1' _cell_volume 59.30756470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.00073798 2.15021565 2.47650452 1 Ti Ti1 1 0.26246969 0.00000000 3.82348038 1 Zn Zn2 1 1.69459431 2.15021565 5.04102219 1 Zn Zn3 1 2.22267384 0.00000000 1.31147542 1 [/CIF]
ReTiZn2
Pm
6
monoclinic
m
10,214.904505
false
[CIF] data_Y2ScTa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68968581 _cell_length_b 5.68968581 _cell_length_c 5.68968581 _cell_angle_alpha 131.37352800 _cell_angle_beta 131.37352800 _cell_angle_gamma 71.22028934 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2ScTa _chemical_formula_sum 'Y2 Sc1 Ta1' _cell_volume 101.53795262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.00000000 2.34258528 2.31285068 1 Y Y2 1 0.00000000 -0.00000000 4.62570136 1 Y Y3 1 2.34258528 -0.00000000 2.31285068 1 [/CIF]
ScTaY2
I-4m2
119
tetragonal
-42m
6,602.313017
false
[CIF] data_SiOs2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28221717 _cell_length_b 4.28221717 _cell_length_c 4.28221717 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiOs2Rh _chemical_formula_sum 'Si1 Os2 Rh1' _cell_volume 55.52531972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 1.51399240 1.51399240 1.51399240 1 Os Os1 1 4.54197720 4.54197720 4.54197720 1 Rh Rh2 1 3.02798480 3.02798480 3.02798480 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os2RhSi
Fm-3m
225
cubic
m-3m
15,295.443061
false
[CIF] data_SrMgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80594336 _cell_length_b 4.80594336 _cell_length_c 4.80594336 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgRh2 _chemical_formula_sum 'Sr1 Mg1 Rh2' _cell_volume 78.49119601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 -0.00000000 0.00000000 1 Rh Rh1 1 3.39831514 3.39831514 3.39831514 1 Rh Rh2 1 1.69915757 1.69915757 1.69915757 1 Sr Sr3 1 5.09747271 5.09747271 5.09747271 1 [/CIF]
MgRh2Sr
F-43m
216
cubic
-43m
6,721.939118
false
[CIF] data_ReIr3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77457946 _cell_length_b 4.77457946 _cell_length_c 4.77457946 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReIr3Au _chemical_formula_sum 'Re1 Ir3 Au1' _cell_volume 108.84422118 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 1 Ir Ir1 1 2.38728973 0.00000000 2.38728973 1 Ir Ir2 1 2.38728973 2.38728973 0.00000000 1 Ir Ir3 1 0.00000000 2.38728973 2.38728973 1 Au Au4 1 2.38728973 2.38728973 2.38728973 1 [/CIF]
AuIr3Re
Pm-3m
221
cubic
m-3m
14,643.186166
false
[CIF] data_NaVIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.72138334 _cell_length_b 2.72138334 _cell_length_c 9.41540607 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 116.25198151 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVIr2 _chemical_formula_sum 'Na1 V1 Ir2' _cell_volume 62.53770173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.43703509 0.00000000 6.79778270 1 Ir Ir1 1 1.43703509 0.00000000 2.61762337 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.00000000 0.00000000 4.70770303 1 [/CIF]
Ir2NaV
Cmmm
65
orthorhombic
mmm
12,170.793224
false
[CIF] data_Ca2GeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96811048 _cell_length_b 5.96811048 _cell_length_c 5.56934805 _cell_angle_alpha 106.81265224 _cell_angle_beta 106.81265224 _cell_angle_gamma 29.21638868 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2GeW _chemical_formula_sum 'Ca2 Ge1 W1' _cell_volume 92.40004369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19034132 0.00000000 0.29457619 1 Ca Ca1 1 1.38123319 -0.00000000 3.62676444 1 Ge Ge2 1 4.49562776 0.00000000 2.77955488 1 W W3 1 8.76127145 -0.00000000 1.27120234 1 [/CIF]
Ca2GeW
Cm
8
monoclinic
m
6,049.750702
false
[CIF] data_WSF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31771578 _cell_length_b 4.31771578 _cell_length_c 4.31771578 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WSF3 _chemical_formula_sum 'W1 S1 F3' _cell_volume 80.49374853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 2.15885789 2.15885789 2.15885789 1 F F2 1 0.00000000 2.15885789 0.00000000 1 F F3 1 0.00000000 0.00000000 2.15885789 1 F F4 1 2.15885789 0.00000000 0.00000000 1 [/CIF]
F3SW
Pm-3m
221
cubic
m-3m
5,629.772096
false
[CIF] data_V2GaGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97581209 _cell_length_b 4.97581209 _cell_length_c 4.97581209 _cell_angle_alpha 140.89765257 _cell_angle_beta 131.68355625 _cell_angle_gamma 63.82996026 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2GaGe _chemical_formula_sum 'V2 Ga1 Ge1' _cell_volume 57.28758211 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.20232934 1 Ge Ge1 1 -0.00000000 2.03639010 2.16798973 1 V V2 1 -0.00000000 -0.00000000 0.09227943 1 V V3 1 1.66514878 0.00000000 1.98467345 1 [/CIF]
GaGeV2
Imm2
44
orthorhombic
mm2
7,079.719721
false
[CIF] data_HfCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57591271 _cell_length_b 4.57591271 _cell_length_c 4.57591271 _cell_angle_alpha 40.40232008 _cell_angle_beta 40.40232008 _cell_angle_gamma 40.40232008 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCu _chemical_formula_sum 'Hf1 Cu1' _cell_volume 36.29612932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.00000000 0.00000000 6.29461344 1 [/CIF]
CuHf
R-3m
166
trigonal
-3m
11,073.087986
false
[CIF] data_FeCoSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30060766 _cell_length_b 4.30060766 _cell_length_c 5.19365800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCoSn _chemical_formula_sum 'Fe2 Co2 Sn2' _cell_volume 83.18856419 _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 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 0.00000000 2.59682900 1 Co Co2 1 2.15030383 1.24147850 3.89524350 1 Co Co3 1 0.00000000 2.48295699 1.29841450 1 Sn Sn4 1 2.15030383 1.24147850 1.29841450 1 Sn Sn5 1 0.00000000 2.48295699 3.89524350 1 [/CIF]
Co2Fe2Sn2
P6_3/mmc
194
hexagonal
6/mmm
9,321.384338
false
[CIF] data_InSi2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10810506 _cell_length_b 3.10810506 _cell_length_c 7.91957959 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSi2Ag _chemical_formula_sum 'In1 Si2 Ag1' _cell_volume 76.50564985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.00000000 0.00000000 3.95978979 1 Si Si2 1 1.55405253 1.55405253 6.17903213 1 Si Si3 1 1.55405253 1.55405253 1.74054746 1 [/CIF]
AgInSi2
P4/mmm
123
tetragonal
4/mmm
6,052.536976
false
[CIF] data_BaHfZnCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00148766 _cell_length_b 5.00148766 _cell_length_c 5.00148766 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfZnCu _chemical_formula_sum 'Ba1 Hf1 Zn1 Cu1' _cell_volume 88.46726618 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76829292 1.76829292 1.76829292 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Hf Hf2 1 3.53658584 3.53658584 3.53658584 1 Zn Zn3 1 5.30487876 5.30487876 5.30487876 1 [/CIF]
BaCuHfZn
F-43m
216
cubic
-43m
8,347.868743
false
[CIF] data_AsOsCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11967047 _cell_length_b 5.11967047 _cell_length_c 5.11967047 _cell_angle_alpha 131.27215853 _cell_angle_beta 131.27215853 _cell_angle_gamma 71.38103145 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsOsCl2 _chemical_formula_sum 'As1 Os1 Cl2' _cell_volume 74.19101480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cl Cl1 1 2.11202221 -0.00000000 2.07904727 1 Cl Cl2 1 -0.00000000 2.11202221 2.07904727 1 Os Os3 1 0.00000000 -0.00000000 4.15809453 1 [/CIF]
AsCl2Os
I4/mmm
139
tetragonal
4/mmm
7,521.622058
false
[CIF] data_Al2InGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28883597 _cell_length_b 4.28883597 _cell_length_c 4.30463067 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2InGa _chemical_formula_sum 'Al2 In1 Ga1' _cell_volume 79.17986718 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.14441799 0.00000000 2.15231533 1 Al Al1 1 0.00000000 2.14441799 2.15231533 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 2.14441799 2.14441799 0.00000000 1 [/CIF]
Al2GaIn
P4/mmm
123
tetragonal
4/mmm
5,001.843927
false
[CIF] data_YSnPt4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41996033 _cell_length_b 5.41996033 _cell_length_c 5.41996033 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSnPt4 _chemical_formula_sum 'Y1 Sn1 Pt4' _cell_volume 112.58313156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.79091796 4.79091796 2.87406344 1 Pt Pt1 1 4.79091796 2.87406344 4.79091796 1 Pt Pt2 1 2.87406344 4.79091796 4.79091796 1 Pt Pt3 1 2.87406344 2.87406344 2.87406344 1 Sn Sn4 1 5.74873605 5.74873605 5.74873605 1 Y Y5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt4SnY
F-43m
216
cubic
-43m
14,571.74463
false
[CIF] data_SrFe2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.30340029 _cell_length_b 9.30340029 _cell_length_c 9.30340029 _cell_angle_alpha 18.49107436 _cell_angle_beta 18.49107436 _cell_angle_gamma 18.49107436 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFe2Ru _chemical_formula_sum 'Sr1 Fe2 Ru1' _cell_volume 70.75491417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 20.98125085 1 Fe Fe1 1 -0.00000000 0.00000000 6.44443859 1 Ru Ru2 1 -0.00000000 0.00000000 13.71284472 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2RuSr
R-3m
166
trigonal
-3m
7,049.584197
false
[CIF] data_ZrBeSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88996668 _cell_length_b 3.88996668 _cell_length_c 3.84437228 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBeSi2 _chemical_formula_sum 'Zr1 Be1 Si2' _cell_volume 58.17242906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 0.00000000 1.94498334 1.92218614 1 Si Si2 1 1.94498334 0.00000000 1.92218614 1 Zr Zr3 1 1.94498334 1.94498334 0.00000000 1 [/CIF]
BeSi2Zr
P4/mmm
123
tetragonal
4/mmm
4,464.829022
false
[CIF] data_HfGe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55939384 _cell_length_b 4.55939384 _cell_length_c 4.55939384 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGe2Mo _chemical_formula_sum 'Hf1 Ge2 Mo1' _cell_volume 67.02029354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.83596745 4.83596745 4.83596745 1 Ge Ge1 1 1.61198915 1.61198915 1.61198915 1 Hf Hf2 1 3.22397830 3.22397830 3.22397830 1 Mo Mo3 1 -0.00000000 -0.00000000 0.00000000 1 [/CIF]
Ge2HfMo
Fm-3m
225
cubic
m-3m
10,399.507756
false
[CIF] data_AcZrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66041820 _cell_length_b 4.66041820 _cell_length_c 4.66041820 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AcZrO3 _chemical_formula_sum 'Ac1 Zr1 O3' _cell_volume 101.22194284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ac Ac0 1 2.33020910 2.33020910 2.33020910 1 O O1 1 2.33020910 2.33020910 0.00000000 1 O O2 1 2.33020910 0.00000000 2.33020910 1 O O3 1 0.00000000 2.33020910 2.33020910 1 Zr Zr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AcO3Zr
Pm-3m
221
cubic
m-3m
6,007.850206
false
[CIF] data_CdAuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08272543 _cell_length_b 4.08272543 _cell_length_c 4.69262343 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdAuSe _chemical_formula_sum 'Cd1 Au1 Se1' _cell_volume 67.74023280 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04136274 1.17858130 3.18077452 1 Cd Cd1 1 0.00000002 2.35716262 1.57664146 1 Se Se2 1 0.00000000 0.00000000 4.62783088 1 [/CIF]
AuCdSe
P3m1
156
trigonal
3m
9,519.44918
false
[CIF] data_Mg2CuIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47468521 _cell_length_b 4.47468521 _cell_length_c 3.10718662 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 96.81738718 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2CuIr _chemical_formula_sum 'Mg2 Cu1 Ir1' _cell_volume 61.77471383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 2.97035305 0.00000000 0.00000000 1 Mg Mg2 1 1.48517652 -1.67330590 1.55359331 1 Mg Mg3 1 1.48517653 1.67330590 1.55359331 1 [/CIF]
CuIrMg2
Cmmm
65
orthorhombic
mmm
8,181.717502
false
[CIF] data_YScRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74663781 _cell_length_b 4.74663781 _cell_length_c 4.74663781 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScRhW _chemical_formula_sum 'Y1 Sc1 Rh1 W1' _cell_volume 75.62115111 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 3.35637978 3.35637978 3.35637978 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 W W2 1 5.03456967 5.03456967 5.03456967 1 Y Y3 1 1.67818989 1.67818989 1.67818989 1 [/CIF]
RhScWY
F-43m
216
cubic
-43m
9,235.971418
false
[CIF] data_KHfFeCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71689111 _cell_length_b 4.71689111 _cell_length_c 4.71689111 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHfFeCo _chemical_formula_sum 'K1 Hf1 Fe1 Co1' _cell_volume 74.20831219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 1.66767285 1.66767285 1.66767285 1 Fe Fe1 1 5.00301854 5.00301854 5.00301854 1 Hf Hf2 1 3.33534569 3.33534569 3.33534569 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CoFeHfK
F-43m
216
cubic
-43m
7,437.27398
false
[CIF] data_Na2CoRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66844429 _cell_length_b 4.66844429 _cell_length_c 4.66844429 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CoRe _chemical_formula_sum 'Na2 Co1 Re1' _cell_volume 71.94515351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Na Na1 1 1.65054431 1.65054431 1.65054431 1 Na Na2 1 4.95163292 4.95163292 4.95163292 1 Re Re3 1 3.30108861 3.30108861 3.30108861 1 [/CIF]
CoNa2Re
Fm-3m
225
cubic
m-3m
6,719.22523
false
[CIF] data_ZrAlCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71989344 _cell_length_b 4.71989344 _cell_length_c 2.75707509 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlCu _chemical_formula_sum 'Zr1 Al1 Cu1' _cell_volume 53.19166860 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 2.35994670 1.36251589 1.37853754 1 Zr Zr2 1 -0.00000002 2.72503176 0.00000000 1 [/CIF]
Al2Cu2Zr2
P-6m2
187
hexagonal
-6m2
5,673.872662
false
[CIF] data_MnSe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17573644 _cell_length_b 3.17573644 _cell_length_c 9.09872312 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSe2Br _chemical_formula_sum 'Mn1 Se2 Br1' _cell_volume 91.76336990 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58786822 1.58786822 5.35217666 1 Mn Mn1 1 0.00000000 0.00000000 7.16282775 1 Se Se2 1 1.58786822 1.58786822 8.49269066 1 Se Se3 1 0.00000000 0.00000000 1.73911274 1 [/CIF]
BrMnSe2
P4mm
99
tetragonal
4mm
5,297.78727
false
[CIF] data_YPd2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11159635 _cell_length_b 4.11159635 _cell_length_c 4.10600464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YPd2Ru _chemical_formula_sum 'Y1 Pd2 Ru1' _cell_volume 69.41293059 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 2.05579818 2.05300232 1 Pd Pd1 1 2.05579818 0.00000000 2.05300232 1 Ru Ru2 1 2.05579818 2.05579818 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd2RuY
P4/mmm
123
tetragonal
4/mmm
9,636.426487
false
[CIF] data_Ba2CoOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39389822 _cell_length_b 5.39389822 _cell_length_c 5.39389822 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoOs _chemical_formula_sum 'Ba2 Co1 Os1' _cell_volume 110.96684654 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.90703100 1.90703100 1.90703100 1 Ba Ba1 1 5.72109301 5.72109301 5.72109301 1 Co Co2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 3.81406201 3.81406201 3.81406201 1 [/CIF]
Ba2CoOs
Fm-3m
225
cubic
m-3m
7,838.552968
false
[CIF] data_Gd2CrRe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93665340 _cell_length_b 4.93665340 _cell_length_c 4.93665340 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2CrRe _chemical_formula_sum 'Gd2 Cr1 Re1' _cell_volume 85.07126902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Gd Gd1 1 5.23611164 5.23611164 5.23611164 1 Gd Gd2 1 1.74537055 1.74537055 1.74537055 1 Re Re3 1 3.49074109 3.49074109 3.49074109 1 [/CIF]
CrGd2Re
Fm-3m
225
cubic
m-3m
10,788.425991
false
[CIF] data_AlPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83448000 _cell_length_b 3.83448000 _cell_length_c 3.83448000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPbO3 _chemical_formula_sum 'Al1 Pb1 O3' _cell_volume 56.37926771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 1.91724000 1.91724000 1.91724000 1 O O2 1 0.00000000 0.00000000 1.91724000 1 O O3 1 0.00000000 1.91724000 0.00000000 1 O O4 1 1.91724000 0.00000000 0.00000000 1 [/CIF]
AlO3Pb
Pm-3m
221
cubic
m-3m
8,311.042316
false
[CIF] data_La4NbFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24146003 _cell_length_b 6.24146003 _cell_length_c 6.24146003 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4NbFe _chemical_formula_sum 'La4 Nb1 Fe1' _cell_volume 171.92680108 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 1 5.52543240 5.52543240 3.30132502 1 La La2 1 5.52543240 3.30132502 5.52543240 1 La La3 1 3.30132502 5.52543240 5.52543240 1 La La4 1 3.30132502 3.30132502 3.30132502 1 Nb Nb5 1 6.62006807 6.62006807 6.62006806 1 [/CIF]
FeLa4Nb
F-43m
216
cubic
-43m
6,803.12382
false
[CIF] data_ScTaBi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49764949 _cell_length_b 5.49764949 _cell_length_c 5.49764949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScTaBi3 _chemical_formula_sum 'Sc1 Ta1 Bi3' _cell_volume 166.16178237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 2.74882474 0.00000000 2.74882474 1 Bi Bi2 1 2.74882474 2.74882474 0.00000000 1 Bi Bi3 1 0.00000000 2.74882474 2.74882474 1 Ta Ta4 1 2.74882474 2.74882474 2.74882474 1 [/CIF]
Bi3ScTa
Pm-3m
221
cubic
m-3m
8,522.913072
false
[CIF] data_MnReNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48064399 _cell_length_b 4.48064399 _cell_length_c 2.55600277 _cell_angle_alpha 91.62422451 _cell_angle_beta 91.62422451 _cell_angle_gamma 113.00979864 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnReNi2 _chemical_formula_sum 'Mn1 Re1 Ni2' _cell_volume 47.16970594 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.17071763 1.86827848 1.27631463 1 Ni Ni2 1 1.17071763 -1.86827848 1.27631463 1 Re Re3 1 2.47271364 -0.00000000 0.00000000 1 [/CIF]
MnNi2Re
C2/m
12
monoclinic
2/m
12,621.578266
false
[CIF] data_YCr4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95276195 _cell_length_b 4.95276195 _cell_length_c 4.95276195 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCr4Os _chemical_formula_sum 'Y1 Cr4 Os1' _cell_volume 85.90676509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 2.62691771 4.37734541 2.62691771 1 Cr Cr1 1 4.37734541 2.62691771 2.62691771 1 Cr Cr2 1 4.37734541 4.37734541 4.37734541 1 Cr Cr3 1 2.62691771 2.62691771 4.37734541 1 Os Os4 1 1.75106578 1.75106578 1.75106578 1 Y Y5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr4OsY
F-43m
216
cubic
-43m
9,415.814975
false
[CIF] data_AlGaIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23165452 _cell_length_b 3.23165452 _cell_length_c 5.66771853 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlGaIr2 _chemical_formula_sum 'Al1 Ga1 Ir2' _cell_volume 59.19133387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.76245763 1 Ga Ga1 1 1.61582726 1.61582726 4.31405458 1 Ir Ir2 1 0.00000000 0.00000000 5.40728199 1 Ir Ir3 1 1.61582726 1.61582726 1.68550213 1 [/CIF]
AlGaIr2
P4mm
99
tetragonal
4mm
13,497.741773
false
[CIF] data_SrTcWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79025031 _cell_length_b 4.79025031 _cell_length_c 4.79025031 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTcWAu _chemical_formula_sum 'Sr1 Tc1 W1 Au1' _cell_volume 77.72480229 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.69360924 1.69360924 1.69360924 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 5.08082772 5.08082772 5.08082772 1 W W3 1 3.38721848 3.38721848 3.38721848 1 [/CIF]
AuSrTcW
F-43m
216
cubic
-43m
12,120.689908
false
[CIF] data_CrInMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49133294 _cell_length_b 4.49133294 _cell_length_c 4.49133294 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrInMo2 _chemical_formula_sum 'Cr1 In1 Mo2' _cell_volume 64.06351352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 3.17585198 3.17585198 3.17585198 1 Mo Mo2 1 1.58792599 1.58792599 1.58792599 1 Mo Mo3 1 4.76377797 4.76377797 4.76377797 1 [/CIF]
CrInMo2
Fm-3m
225
cubic
m-3m
9,298.459526
false
[CIF] data_LiSbCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20754098 _cell_length_b 5.20754098 _cell_length_c 3.35172707 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.50528910 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSbCl2 _chemical_formula_sum 'Li1 Sb1 Cl2' _cell_volume 90.86238666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.81680012 -1.86516972 1.67586353 1 Cl Cl1 1 1.81680012 1.86516972 1.67586353 1 Li Li2 1 0.00000000 -0.00000000 0.00000000 1 Sb Sb3 1 3.63360024 0.00000000 0.00000000 1 [/CIF]
Cl2LiSb
Cmmm
65
orthorhombic
mmm
3,647.881523
false
[CIF] data_Zn2AsW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46607360 _cell_length_b 4.46607360 _cell_length_c 4.46607360 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2AsW _chemical_formula_sum 'Zn2 As1 W1' _cell_volume 62.98869790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.15799093 3.15799093 3.15799093 1 W W1 1 1.57899546 1.57899547 1.57899546 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 4.73698639 4.73698639 4.73698639 1 [/CIF]
AsWZn2
F-43m
216
cubic
-43m
10,268.760201
false
[CIF] data_Li2MgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93307677 _cell_length_b 3.93307677 _cell_length_c 3.95421760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgPt _chemical_formula_sum 'Li2 Mg1 Pt1' _cell_volume 61.16815942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.96653839 0.00000000 1.97710880 1 Li Li1 1 0.00000000 1.96653839 1.97710880 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 1.96653839 1.96653839 0.00000000 1 [/CIF]
Li2MgPt
P4/mmm
123
tetragonal
4/mmm
6,332.644144
false
[CIF] data_CdCuSnSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00403602 _cell_length_b 5.00403602 _cell_length_c 5.00403602 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCuSnSe _chemical_formula_sum 'Cd1 Cu1 Sn1 Se1' _cell_volume 88.60256253 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.76919390 1.76919390 1.76919390 1 Cu Cu1 1 0.00000000 -0.00000000 0.00000000 1 Se Se2 1 5.30758170 5.30758170 5.30758170 1 Sn Sn3 1 3.53838780 3.53838780 3.53838780 1 [/CIF]
CdCuSeSn
F-43m
216
cubic
-43m
7,002.305714
false
[CIF] data_YIn2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42303073 _cell_length_b 3.42303073 _cell_length_c 10.35289723 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.05992488 _symmetry_Int_Tables_number 1 _chemical_formula_structural YIn2Pb _chemical_formula_sum 'Y1 In2 Pb1' _cell_volume 114.65602891 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.98630648 0.00000000 2.50883674 1 In In1 1 1.98630648 0.00000000 7.84406049 1 Pb Pb2 1 0.00000000 0.00000000 5.17644861 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2PbY
Cmmm
65
orthorhombic
mmm
7,614.208247
false
[CIF] data_TcAs4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29072417 _cell_length_b 5.29072417 _cell_length_c 5.29072417 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcAs4Rh _chemical_formula_sum 'Tc1 As4 Rh1' _cell_volume 104.72017610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 4.67707546 4.67707546 2.80513842 1 As As1 1 4.67707546 2.80513842 4.67707546 1 As As2 1 2.80513842 4.67707546 4.67707546 1 As As3 1 2.80513842 2.80513842 2.80513842 1 Rh Rh4 1 5.61166041 5.61166041 5.61166041 1 Tc Tc5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
As4RhTc
F-43m
216
cubic
-43m
7,952.213393
false
[CIF] data_GaBi2Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07876983 _cell_length_b 5.07876983 _cell_length_c 3.44612389 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBi2Os _chemical_formula_sum 'Ga1 Bi2 Os1' _cell_volume 88.88898530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.53938492 0.00000000 1.72306194 1 Bi Bi1 1 0.00000000 2.53938492 1.72306194 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Os Os3 1 2.53938492 2.53938492 0.00000000 1 [/CIF]
Bi2GaOs
P4/mmm
123
tetragonal
4/mmm
12,664.137687
false
[CIF] data_CrHgBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86507927 _cell_length_b 4.86507927 _cell_length_c 4.86507927 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHgBr _chemical_formula_sum 'Cr1 Hg1 Br1' _cell_volume 81.42443690 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.16019581 5.16019581 5.16019581 1 Cr Cr1 1 -0.00000000 -0.00000000 0.00000000 1 Hg Hg2 1 1.72006527 1.72006527 1.72006527 1 [/CIF]
BrCrHg
F-43m
216
cubic
-43m
6,780.676924
false
[CIF] data_La2MgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90410017 _cell_length_b 5.62644041 _cell_length_c 5.58234040 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgTe _chemical_formula_sum 'La2 Mg1 Te1' _cell_volume 122.62273302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 1.95205009 0.00000000 0.71830704 1 La La1 1 1.95205009 2.81322020 3.46306644 1 Mg Mg2 1 0.00000000 0.00000000 3.52187617 1 Te Te3 1 0.00000000 2.81322020 0.67026095 1 [/CIF]
La2MgTe
Pmm2
25
orthorhombic
mm2
5,819.15129
false
[CIF] data_PrV2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35577919 _cell_length_b 4.35577919 _cell_length_c 4.35577919 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrV2B _chemical_formula_sum 'Pr1 V2 B1' _cell_volume 58.43628092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pr Pr1 1 3.08000100 3.08000100 3.08000100 1 V V2 1 1.54000050 1.54000050 1.54000050 1 V V3 1 4.62000150 4.62000150 4.62000150 1 [/CIF]
BPrV2
Fm-3m
225
cubic
m-3m
7,206.403976
false
[CIF] data_LiMgGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38057934 _cell_length_b 4.38057934 _cell_length_c 4.38057934 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgGaRh _chemical_formula_sum 'Li1 Mg1 Ga1 Rh1' _cell_volume 59.44011695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.54876868 1.54876868 1.54876868 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 4.64630604 4.64630604 4.64630604 1 Rh Rh3 1 3.09753736 3.09753736 3.09753736 1 [/CIF]
GaLiMgRh
F-43m
216
cubic
-43m
5,695.506491
false
[CIF] data_YTl2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11987189 _cell_length_b 4.11987189 _cell_length_c 5.98652245 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTl2P _chemical_formula_sum 'Y1 Tl2 P1' _cell_volume 101.61130724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 2.05993594 2.05993594 1.43330841 1 Tl Tl2 1 2.05993594 2.05993594 4.55321404 1 Y Y3 1 0.00000000 0.00000000 2.99326122 1 [/CIF]
PTl2Y
P4/mmm
123
tetragonal
4/mmm
8,639.17325
false
[CIF] data_CuReO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85071000 _cell_length_b 3.85071000 _cell_length_c 3.85071000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuReO3 _chemical_formula_sum 'Cu1 Re1 O3' _cell_volume 57.09820275 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 1.92535500 1.92535500 0.00000000 1 O O2 1 1.92535500 0.00000000 1.92535500 1 O O3 1 0.00000000 1.92535500 1.92535500 1 Re Re4 1 1.92535500 1.92535500 1.92535500 1 [/CIF]
CuO3Re
Pm-3m
221
cubic
m-3m
8,659.248031
false
[CIF] data_MnIrCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06735556 _cell_length_b 4.06735556 _cell_length_c 4.06735556 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnIrCl _chemical_formula_sum 'Mn1 Ir1 Cl1' _cell_volume 47.57966947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.87605470 2.87605470 2.87605470 1 Mn Mn2 1 1.43802735 1.43802735 1.43802735 1 [/CIF]
ClIrMn
F-43m
216
cubic
-43m
9,863.071864
false