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_YBSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60760106 _cell_length_b 4.60760106 _cell_length_c 3.79366251 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.16056782 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBSe2 _chemical_formula_sum 'Y1 B1 Se2' _cell_volume 78.73219201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Se Se1 1 1.44731850 1.79241905 1.89683125 1 Se Se2 1 1.44731850 -1.79241905 1.89683125 1 Y Y3 1 2.89463700 -0.00000000 0.00000000 1 [/CIF]
BSe2Y
Cmmm
65
orthorhombic
mmm
5,433.813584
false
[CIF] data_SrSnP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09351304 _cell_length_b 6.09351304 _cell_length_c 6.09351304 _cell_angle_alpha 139.88608227 _cell_angle_beta 139.88608227 _cell_angle_gamma 58.02630728 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSnP2 _chemical_formula_sum 'Sr1 Sn1 P2' _cell_volume 93.08920156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.08979553 2.66441412 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 2.08979553 -0.00000000 2.66441412 1 Sr Sr3 1 0.00000000 0.00000000 5.32882824 1 [/CIF]
P2SnSr
I-4m2
119
tetragonal
-42m
4,785.574501
false
[CIF] data_ScRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19219708 _cell_length_b 5.19219708 _cell_length_c 5.19219708 _cell_angle_alpha 145.77369568 _cell_angle_beta 128.71473424 _cell_angle_gamma 63.11085352 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRu3 _chemical_formula_sum 'Sc1 Ru3' _cell_volume 60.75697363 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52785445 0.00000000 2.19646201 1 Ru Ru1 1 -0.00000000 0.00000000 4.42444928 1 Ru Ru2 1 -0.00000000 2.24695791 2.22798727 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ru3Sc
Immm
71
orthorhombic
mmm
9,515.666499
false
[CIF] data_TiMnGaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26317497 _cell_length_b 4.26317497 _cell_length_c 4.26317497 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnGaRh _chemical_formula_sum 'Ti1 Mn1 Ga1 Rh1' _cell_volume 54.78787725 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.01451993 3.01451993 3.01451993 1 Mn Mn1 1 1.50725997 1.50725997 1.50725997 1 Rh Rh2 1 4.52177990 4.52177990 4.52177990 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GaMnRhTi
F-43m
216
cubic
-43m
8,347.981062
false
[CIF] data_Ca2TeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37318704 _cell_length_b 5.37318704 _cell_length_c 5.37318704 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TeSe _chemical_formula_sum 'Ca2 Te1 Se1' _cell_volume 109.69349576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 1.89970849 1.89970850 1.89970850 1 Ca Ca1 1 5.69912549 5.69912549 5.69912549 1 Se Se2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 3.79941699 3.79941699 3.79941699 1 [/CIF]
Ca2SeTe
Fm-3m
225
cubic
m-3m
4,340.304005
false
[CIF] data_ScCr2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05174374 _cell_length_b 4.05174374 _cell_length_c 4.08582748 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCr2Pd _chemical_formula_sum 'Sc1 Cr2 Pd1' _cell_volume 67.07550709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.02587187 2.04291374 1 Cr Cr1 1 2.02587187 0.00000000 2.04291374 1 Pd Pd2 1 2.02587187 2.02587187 0.00000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2PdSc
P4/mmm
123
tetragonal
4/mmm
6,321.960798
false
[CIF] data_CdPd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19391878 _cell_length_b 7.19391878 _cell_length_c 7.19391878 _cell_angle_alpha 150.47056227 _cell_angle_beta 150.47056227 _cell_angle_gamma 42.25110483 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdPd4 _chemical_formula_sum 'Cd1 Pd4' _cell_volume 90.22197645 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Pd Pd1 1 1.83337284 0.00000000 3.35521816 1 Pd Pd2 1 0.00000000 -0.00000000 5.38506260 1 Pd Pd3 1 0.00000000 0.00000000 8.03581002 1 Pd Pd4 1 -0.00000000 1.83337284 3.35521816 1 [/CIF]
CdPd4
I4/mmm
139
tetragonal
4/mmm
9,903.586267
false
[CIF] data_LaCr2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11133481 _cell_length_b 3.11133481 _cell_length_c 7.94649598 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCr2In _chemical_formula_sum 'La1 Cr2 In1' _cell_volume 76.92529385 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.62002336 1 Cr Cr1 1 1.55566740 1.55566740 1.56874082 1 In In2 1 0.00000000 0.00000000 3.51622141 1 La La3 1 1.55566740 1.55566740 6.21475839 1 [/CIF]
Cr2InLa
P4mm
99
tetragonal
4mm
7,721.788439
false
[CIF] data_CrPbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97783306 _cell_length_b 5.97783306 _cell_length_c 5.97783306 _cell_angle_alpha 149.79864059 _cell_angle_beta 149.79864059 _cell_angle_gamma 43.23705690 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrPbW _chemical_formula_sum 'Cr1 Pb1 W1' _cell_volume 53.91168942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 10.85227184 1 Pb Pb1 1 -0.00000000 0.00000000 7.33610034 1 W W2 1 0.00000000 0.00000000 4.04097458 1 [/CIF]
CrPbW
I4mm
107
tetragonal
4mm
13,646.008907
false
[CIF] data_ZrB2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07318898 _cell_length_b 5.07318898 _cell_length_c 5.07318898 _cell_angle_alpha 141.32221785 _cell_angle_beta 141.32221785 _cell_angle_gamma 55.85109362 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrB2Rh _chemical_formula_sum 'Zr1 B2 Rh1' _cell_volume 50.60578114 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.68001163 2.24122558 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 1.68001163 -0.00000000 2.24122557 1 Zr Zr3 1 0.00000000 0.00000000 4.48245115 1 [/CIF]
B2RhZr
I-4m2
119
tetragonal
-42m
7,079.503296
false
[CIF] data_Sr2GeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60452646 _cell_length_b 5.60452646 _cell_length_c 5.60452646 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GeSb _chemical_formula_sum 'Sr2 Ge1 Sb1' _cell_volume 124.48062918 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 3.96299867 3.96299867 3.96299867 1 Sr Sr2 1 5.94449800 5.94449800 5.94449800 1 Sr Sr3 1 1.98149933 1.98149933 1.98149933 1 [/CIF]
GeSbSr2
Fm-3m
225
cubic
m-3m
4,930.901014
false
[CIF] data_NiAgW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66303865 _cell_length_b 4.32737008 _cell_length_c 5.27873380 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.16324477 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiAgW2 _chemical_formula_sum 'Ni1 Ag1 W2' _cell_volume 60.35708529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.63051306 2.16368504 2.62757407 1 Ni Ni1 1 0.50842812 0.00000000 4.04710535 1 W W2 1 2.00831903 2.16368504 5.11256742 1 W W3 1 1.86473382 0.00000000 1.30658498 1 [/CIF]
AgNiW2
Pm
6
monoclinic
m
14,698.010077
false
[CIF] data_CaOs3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65401930 _cell_length_b 4.65401930 _cell_length_c 4.65401930 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaOs3Au _chemical_formula_sum 'Ca1 Os3 Au1' _cell_volume 100.80557237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Os Os0 1 0.00000000 2.32700965 0.00000000 1 Os Os1 1 0.00000000 0.00000000 2.32700965 1 Os Os2 1 2.32700965 0.00000000 0.00000000 1 Ca Ca3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 2.32700965 2.32700965 2.32700965 1 [/CIF]
AuCaOs3
Pm-3m
221
cubic
m-3m
13,305.562141
false
[CIF] data_Th2AgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12497386 _cell_length_b 5.12497386 _cell_length_c 5.12497386 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2AgRu _chemical_formula_sum 'Th2 Ag1 Ru1' _cell_volume 95.18312666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 3.62390377 3.62390377 3.62390377 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 Th Th2 1 1.81195189 1.81195189 1.81195189 1 Th Th3 1 5.43585566 5.43585566 5.43585566 1 [/CIF]
AgRuTh2
Fm-3m
225
cubic
m-3m
11,741.225677
false
[CIF] data_HfMn2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84409202 _cell_length_b 2.84409202 _cell_length_c 7.08570737 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMn2Al _chemical_formula_sum 'Hf1 Mn2 Al1' _cell_volume 57.31529079 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 3.20380783 1 Hf Hf1 1 1.42204601 1.42204601 5.47626497 1 Mn Mn2 1 0.00000000 0.00000000 0.37391001 1 Mn Mn3 1 1.42204601 1.42204601 1.57457824 1 [/CIF]
AlHfMn2
P4mm
99
tetragonal
4mm
9,136.254036
false
[CIF] data_LiAl2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88762124 _cell_length_b 3.32991406 _cell_length_c 5.31311143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2B _chemical_formula_sum 'Li1 Al2 B1' _cell_volume 51.08838536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.44381062 1.66495703 1.44286207 1 Al Al1 1 1.44381062 1.66495703 3.87024936 1 B B2 1 0.00000000 0.00000000 2.65655572 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2BLi
Pmmm
47
orthorhombic
mmm
2,330.973792
false
[CIF] data_ZrAlCdRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63410526 _cell_length_b 4.63410526 _cell_length_c 4.63410526 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlCdRh _chemical_formula_sum 'Zr1 Al1 Cd1 Rh1' _cell_volume 70.36921171 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Zr Zr1 1 4.91521089 4.91521089 4.91521089 1 Rh Rh2 1 3.27680726 3.27680726 3.27680726 1 Cd Cd3 1 1.63840363 1.63840363 1.63840363 1 [/CIF]
AlCdRhZr
F-43m
216
cubic
-43m
7,870.293858
false
[CIF] data_BaTaNbNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74933741 _cell_length_b 4.74933741 _cell_length_c 4.74933741 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTaNbNi _chemical_formula_sum 'Ba1 Ta1 Nb1 Ni1' _cell_volume 75.75025100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 3.35828869 3.35828869 3.35828869 1 Nb Nb1 1 1.67914435 1.67914435 1.67914435 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 5.03743304 5.03743304 5.03743304 1 [/CIF]
BaNbNiTa
F-43m
216
cubic
-43m
10,300.232924
false
[CIF] data_ZrVTcSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64447048 _cell_length_b 4.64447048 _cell_length_c 4.64447048 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVTcSn _chemical_formula_sum 'Zr1 V1 Tc1 Sn1' _cell_volume 70.84245814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.92620485 4.92620485 4.92620485 1 Tc Tc1 1 3.28413657 3.28413657 3.28413657 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 1.64206828 1.64206828 1.64206828 1 [/CIF]
SnTcVZr
F-43m
216
cubic
-43m
8,433.241646
false
[CIF] data_BaMn2Be _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83841699 _cell_length_b 4.83841699 _cell_length_c 3.48878046 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2Be _chemical_formula_sum 'Ba1 Mn2 Be1' _cell_volume 81.67332383 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.41920850 2.41920850 0.00000000 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 0.00000000 2.41920850 1.74439023 1 Mn Mn3 1 2.41920850 0.00000000 1.74439023 1 [/CIF]
BaBeMn2
P4/mmm
123
tetragonal
4/mmm
5,209.234162
false
[CIF] data_SbNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95099650 _cell_length_b 3.95099650 _cell_length_c 3.95099650 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbNO3 _chemical_formula_sum 'Sb1 N1 O3' _cell_volume 61.67653044 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 0.00000000 1.97549825 1.97549825 1 O O2 1 1.97549825 0.00000000 1.97549825 1 O O3 1 1.97549825 1.97549825 0.00000000 1 Sb Sb4 1 1.97549825 1.97549825 1.97549825 1 [/CIF]
NO3Sb
Pm-3m
221
cubic
m-3m
4,947.567467
false
[CIF] data_MnW2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94072411 _cell_length_b 2.94072411 _cell_length_c 6.90752285 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnW2Cl _chemical_formula_sum 'Mn1 W2 Cl1' _cell_volume 59.73527875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.47303334 1 Mn Mn1 1 1.47036206 1.47036206 5.31923039 1 W W2 1 0.00000000 0.00000000 6.75923740 1 W W3 1 1.47036206 1.47036206 1.71730599 1 [/CIF]
ClMnW2
P4mm
99
tetragonal
4mm
12,733.595313
false
[CIF] data_ScPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51262328 _cell_length_b 3.51262328 _cell_length_c 10.74717198 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScPb3 _chemical_formula_sum 'Sc1 Pb3' _cell_volume 114.83862397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000002 2.02801400 2.48129095 1 Pb Pb1 1 -0.00000002 2.02801400 8.26588103 1 Pb Pb2 1 0.00000000 0.00000000 5.37358599 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pb3Sc
P-6m2
187
hexagonal
-6m2
9,638.239234
false
[CIF] data_Sr3(B3Rh4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.96744350 _cell_length_b 9.05473510 _cell_length_c 5.75956400 _cell_angle_alpha 81.28112162 _cell_angle_beta 63.88771274 _cell_angle_gamma 34.83116564 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3(B3Rh4)2 _chemical_formula_sum 'Sr3 B6 Rh8' _cell_volume 243.29302591 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 2.81166100 5.02664300 3.15764834 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 2.81166100 5.02664300 14.05662366 1 B B3 1 2.81166100 3.37058530 11.51982525 1 B B4 1 2.81166100 6.68270070 5.69444675 1 B B5 1 2.81166100 3.37235468 8.60713600 1 B B6 1 2.81166100 6.68270070 11.51982525 1 B B7 1 2.81166100 3.37058530 5.69444675 1 B B8 1 2.81166100 6.68093132 8.60713600 1 Rh Rh9 1 1.40583050 2.51332150 1.45099099 1 Rh Rh10 1 2.81166100 5.02664300 10.10279802 1 Rh Rh11 1 4.21749150 7.53996450 10.05812699 1 Rh Rh12 1 4.21749150 7.53996450 12.91070400 1 Rh Rh13 1 1.40583050 2.51332150 7.15614501 1 Rh Rh14 1 4.21749150 7.53996450 15.76328101 1 Rh Rh15 1 1.40583050 2.51332150 4.30356800 1 Rh Rh16 1 2.81166100 5.02664300 7.11147398 1 [/CIF]
B6Rh8Sr3
Fmmm
69
orthorhombic
mmm
7,855.673801
false
[CIF] data_YTiAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83543800 _cell_length_b 4.83543800 _cell_length_c 4.83543800 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiAg2 _chemical_formula_sum 'Y1 Ti1 Ag2' _cell_volume 79.94521221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 5.12875650 5.12875650 5.12875650 1 Ag Ag1 1 1.70958550 1.70958550 1.70958550 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 3.41917100 3.41917100 3.41917100 1 [/CIF]
Ag2TiY
Fm-3m
225
cubic
m-3m
7,321.956685
false
[CIF] data_SrYTaBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33330658 _cell_length_b 5.33330658 _cell_length_c 5.33330658 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYTaBi _chemical_formula_sum 'Sr1 Y1 Ta1 Bi1' _cell_volume 107.26910343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.77121725 3.77121725 3.77121725 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 5.65682588 5.65682588 5.65682588 1 Y Y3 1 1.88560863 1.88560863 1.88560863 1 [/CIF]
BiSrTaY
F-43m
216
cubic
-43m
8,768.780405
false
[CIF] data_SrYMnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00168564 _cell_length_b 5.00168564 _cell_length_c 5.00168564 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYMnRh _chemical_formula_sum 'Sr1 Y1 Mn1 Rh1' _cell_volume 88.47777209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.30508875 5.30508875 5.30508875 1 Sr Sr2 1 3.53672583 3.53672583 3.53672583 1 Y Y3 1 1.76836292 1.76836292 1.76836292 1 [/CIF]
MnRhSrY
F-43m
216
cubic
-43m
6,275.400363
false
[CIF] data_LiAlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41637130 _cell_length_b 3.41637130 _cell_length_c 5.71762783 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlCl _chemical_formula_sum 'Li1 Al1 Cl1' _cell_volume 57.79318688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.97244290 0.04342618 1 Cl Cl1 1 1.70818563 0.98622145 3.47816011 1 Li Li2 1 0.00000000 0.00000000 2.19604148 1 [/CIF]
AlClLi
P3m1
156
trigonal
3m
1,993.328249
false
[CIF] data_LiTiAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.67659467 _cell_length_b 9.67659467 _cell_length_c 9.67659467 _cell_angle_alpha 16.89220460 _cell_angle_beta 16.89220460 _cell_angle_gamma 16.89220460 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiAl2 _chemical_formula_sum 'Li1 Ti1 Al2' _cell_volume 66.73287897 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 28.59717721 1 Al Al1 1 -0.00000000 -0.00000000 7.17774703 1 Li Li2 1 0.00000000 -0.00000000 14.39632429 1 Ti Ti3 1 0.00000000 0.00000000 21.35180856 1 [/CIF]
Al2LiTi
R3m
160
trigonal
3m
2,706.591195
false
[CIF] data_BPbW2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46605977 _cell_length_b 4.46605977 _cell_length_c 4.46605977 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPbW2 _chemical_formula_sum 'B1 Pb1 W2' _cell_volume 62.98811269 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 3.15798115 3.15798115 3.15798115 1 W W2 1 4.73697173 4.73697173 4.73697173 1 W W3 1 1.57899058 1.57899058 1.57899058 1 [/CIF]
BPbW2
Fm-3m
225
cubic
m-3m
15,440.417961
false
[CIF] data_CrCdTc2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70784523 _cell_length_b 2.70784523 _cell_length_c 8.99537262 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.42533101 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCdTc2 _chemical_formula_sum 'Cr1 Cd1 Tc2' _cell_volume 61.39984250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52544680 0.00000000 4.42340117 1 Cr Cr1 1 0.00000000 0.00000000 2.01655322 1 Tc Tc2 1 1.52544680 0.00000000 0.11565216 1 Tc Tc3 1 0.00000000 0.00000000 6.93745238 1 [/CIF]
CdCrTc2
Cmm2
35
orthorhombic
mm2
9,796.110314
false
[CIF] data_ZrAlGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70664098 _cell_length_b 3.70664098 _cell_length_c 5.42733015 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAlGe2 _chemical_formula_sum 'Zr1 Al1 Ge2' _cell_volume 74.56710577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.13841810 1 Ge Ge1 1 1.85332049 1.85332049 5.33445507 1 Ge Ge2 1 0.00000000 0.00000000 1.44964819 1 Zr Zr3 1 1.85332049 1.85332049 2.64580402 1 [/CIF]
AlGe2Zr
P4mm
99
tetragonal
4mm
5,867.574259
false
[CIF] data_LaZn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21267135 _cell_length_b 3.21267135 _cell_length_c 7.61644220 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.62788292 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZn3 _chemical_formula_sum 'La1 Zn3' _cell_volume 78.45372620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 3.80822110 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 2.19865496 0.00000000 1.49335453 1 Zn Zn3 1 2.19865496 0.00000000 6.12308767 1 [/CIF]
LaZn3
Cmmm
65
orthorhombic
mmm
7,091.519026
false
[CIF] data_YSbPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25649172 _cell_length_b 6.25649172 _cell_length_c 4.44874151 _cell_angle_alpha 105.21187142 _cell_angle_beta 105.21187142 _cell_angle_gamma 40.46100352 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSbPb2 _chemical_formula_sum 'Y1 Sb1 Pb2' _cell_volume 108.49648178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.04202354 -0.00000000 3.16883590 1 Pb Pb1 1 8.45497446 -0.00000000 1.10242223 1 Sb Sb2 1 5.24849900 -0.00000000 2.13562906 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pb2SbY
C2/m
12
monoclinic
2/m
9,566.635213
false
[CIF] data_SrLiVCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18680322 _cell_length_b 5.18680322 _cell_length_c 5.18680322 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiVCd _chemical_formula_sum 'Sr1 Li1 V1 Cd1' _cell_volume 98.66981585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.83381187 1.83381187 1.83381186 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 3.66762373 3.66762373 3.66762373 1 V V3 1 5.50143560 5.50143560 5.50143560 1 [/CIF]
CdLiSrV
F-43m
216
cubic
-43m
4,340.490948
false
[CIF] data_YZrOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73078898 _cell_length_b 4.73078898 _cell_length_c 4.73078898 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrOs2 _chemical_formula_sum 'Y1 Zr1 Os2' _cell_volume 74.86618996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.01775945 5.01775945 5.01775945 1 Os Os1 1 1.67258648 1.67258648 1.67258648 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 3.34517297 3.34517297 3.34517297 1 [/CIF]
Os2YZr
Fm-3m
225
cubic
m-3m
12,434.021278
false
[CIF] data_Tc2IrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89872780 _cell_length_b 3.89872780 _cell_length_c 3.91357916 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2IrW _chemical_formula_sum 'Tc2 Ir1 W1' _cell_volume 59.48671013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.94936390 1.94936390 0.00000000 1 Tc Tc1 1 1.94936390 0.00000000 1.95678958 1 Tc Tc2 1 0.00000000 1.94936390 1.95678958 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrTc2W
P4/mmm
123
tetragonal
4/mmm
16,019.304179
false
[CIF] data_ScGaAgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56061180 _cell_length_b 4.56061180 _cell_length_c 4.56061180 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGaAgRu _chemical_formula_sum 'Sc1 Ga1 Ag1 Ru1' _cell_volume 67.07401782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61241977 1.61241977 1.61241976 1 Ga Ga1 1 4.83725929 4.83725929 4.83725929 1 Ru Ru2 1 3.22483953 3.22483953 3.22483953 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgGaRuSc
F-43m
216
cubic
-43m
8,011.729051
false
[CIF] data_UAs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65601723 _cell_length_b 5.65601723 _cell_length_c 5.65601723 _cell_angle_alpha 138.52166937 _cell_angle_beta 138.52166937 _cell_angle_gamma 60.10496988 _symmetry_Int_Tables_number 1 _chemical_formula_structural UAs3 _chemical_formula_sum 'U1 As3' _cell_volume 78.55603276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.00287600 0.00000000 2.44783100 1 As As1 1 0.00000000 2.00287600 2.44783100 1 As As2 1 0.00000000 0.00000000 0.00000000 1 U U3 1 0.00000000 -0.00000000 4.89566200 1 [/CIF]
As3U
I4/mmm
139
tetragonal
4/mmm
9,782.660965
false
[CIF] data_YCd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65629248 _cell_length_b 4.65629248 _cell_length_c 4.48434297 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCd3 _chemical_formula_sum 'Y1 Cd3' _cell_volume 97.22530719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 2.32814624 2.32814624 0.00000000 1 Cd Cd1 1 2.32814624 0.00000000 2.24217148 1 Cd Cd2 1 0.00000000 2.32814624 2.24217148 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cd3Y
P4/mmm
123
tetragonal
4/mmm
7,278.209783
false
[CIF] data_BaBMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12762093 _cell_length_b 3.12762093 _cell_length_c 7.75585253 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBMo2 _chemical_formula_sum 'Ba1 B1 Mo2' _cell_volume 75.86784781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 0.00000000 0.00000000 3.87792627 1 Mo Mo2 1 1.56381046 1.56381046 6.64565157 1 Mo Mo3 1 1.56381046 1.56381046 1.11020096 1 [/CIF]
BBaMo2
P4/mmm
123
tetragonal
4/mmm
7,442.936768
false
[CIF] data_LiZrReRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46871740 _cell_length_b 4.46871740 _cell_length_c 4.46871740 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZrReRh _chemical_formula_sum 'Li1 Zr1 Re1 Rh1' _cell_volume 63.10062723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 4.73979057 4.73979057 4.73979057 1 Rh Rh2 1 3.15986038 3.15986038 3.15986038 1 Zr Zr3 1 1.57993019 1.57993019 1.57993019 1 [/CIF]
LiReRhZr
F-43m
216
cubic
-43m
10,191.49011
false
[CIF] data_ZnCoTcMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29428441 _cell_length_b 4.29428441 _cell_length_c 4.29428441 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCoTcMo _chemical_formula_sum 'Zn1 Co1 Tc1 Mo1' _cell_volume 55.99605309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 3.03651763 3.03651763 3.03651763 1 Tc Tc2 1 1.51825882 1.51825882 1.51825882 1 Zn Zn3 1 4.55477644 4.55477644 4.55477644 1 [/CIF]
CoMoTcZn
F-43m
216
cubic
-43m
9,465.128798
false
[CIF] data_Mg2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18318823 _cell_length_b 5.18318823 _cell_length_c 5.18318823 _cell_angle_alpha 103.93141073 _cell_angle_beta 103.93141073 _cell_angle_gamma 121.23032481 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Co _chemical_formula_sum 'Mg4 Co2' _cell_volume 103.75098835 _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 Co Co0 1 0.00000000 0.00000000 1.27162573 1 Co Co1 1 -0.00000000 0.00000000 3.81487721 1 Mg Mg2 1 1.10657902 2.08695446 2.54325147 1 Mg Mg3 1 2.08695446 1.10657902 -0.00000000 1 Mg Mg4 1 1.10657902 4.30011250 0.00000000 1 Mg Mg5 1 2.08695446 -1.10657902 2.54325147 1 [/CIF]
Co2Mg4
I4/mcm
140
tetragonal
4/mmm
3,442.466997
false
[CIF] data_BSb2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54538896 _cell_length_b 3.53217850 _cell_length_c 5.39818257 _cell_angle_alpha 90.00000000 _cell_angle_beta 104.65738462 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BSb2Au _chemical_formula_sum 'B1 Sb2 Au1' _cell_volume 83.84797670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.58972063 0.00000000 2.61125267 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 -0.11150496 1.76608925 4.18261762 1 Sb Sb3 1 3.29094622 1.76608925 1.03988771 1 [/CIF]
AuBSb2
P2/m
10
monoclinic
2/m
8,937.570989
false
[CIF] data_NbCoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13344022 _cell_length_b 3.60279573 _cell_length_c 6.94712203 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoP _chemical_formula_sum 'Nb4 Co4 P4' _cell_volume 153.51425300 _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 Co Co0 1 0.89394198 0.90069893 3.90119125 1 Co Co1 1 2.17277813 2.70209680 0.42763024 1 Co Co2 1 5.23949824 2.70209680 3.04593078 1 Co Co3 1 3.96066209 0.90069893 6.51949179 1 Nb Nb4 1 0.16101765 0.90069893 1.20095677 1 Nb Nb5 1 2.90570246 2.70209680 4.67451778 1 Nb Nb6 1 5.97242257 2.70209680 5.74616526 1 Nb Nb7 1 3.22773776 0.90069893 2.27260425 1 P P8 1 1.70124403 0.90069893 6.11104180 1 P P9 1 1.36547608 2.70209680 2.63748078 1 P P10 1 4.43219619 2.70209680 0.83608023 1 P P11 1 4.76796414 0.90069893 4.30964125 1 [/CIF]
Co4Nb4P4
Pnma
62
orthorhombic
mmm
7,909.850247
false
[CIF] data_BaAsOs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18947026 _cell_length_b 4.18947026 _cell_length_c 4.66601995 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAsOs2 _chemical_formula_sum 'Ba1 As1 Os2' _cell_volume 81.89640066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ba Ba1 1 2.09473513 2.09473513 0.00000000 1 Os Os2 1 2.09473513 0.00000000 2.33300997 1 Os Os3 1 0.00000000 2.09473513 2.33300997 1 [/CIF]
AsBaOs2
P4/mmm
123
tetragonal
4/mmm
12,017.814916
false
[CIF] data_CaAl2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30433516 _cell_length_b 4.17833680 _cell_length_c 5.98829319 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.66572522 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2Cu _chemical_formula_sum 'Ca1 Al2 Cu1' _cell_volume 79.60691267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.58502450 0.00000000 0.03708317 1 Al Al1 1 2.27405475 2.08916840 0.97975931 1 Ca Ca2 1 0.66028714 0.00000000 3.06851263 1 Cu Cu3 1 -0.98834252 2.08916840 4.56341796 1 [/CIF]
Al2CaCu
Pm
6
monoclinic
m
3,287.145416
false
[CIF] data_K2CuAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51039578 _cell_length_b 5.51039578 _cell_length_c 5.51039578 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CuAs _chemical_formula_sum 'K2 Cu1 As1' _cell_volume 118.31324873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.89643822 3.89643822 3.89643822 1 Cu Cu1 1 0.00000000 -0.00000000 0.00000000 1 K K2 1 1.94821911 1.94821911 1.94821911 1 K K3 1 5.84465733 5.84465733 5.84465733 1 [/CIF]
AsCuK2
Fm-3m
225
cubic
m-3m
3,040.905159
false
[CIF] data_Na2PdRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69009654 _cell_length_b 5.06386061 _cell_length_c 5.03318410 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.94669813 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PdRu _chemical_formula_sum 'Na2 Pd1 Ru1' _cell_volume 68.47275732 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.49565924 2.53193030 3.77227453 1 Na Na1 1 1.93569684 2.53193030 1.25425465 1 Pd Pd2 1 1.21567804 0.00000000 2.51326459 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Na2PdRu
P2/m
10
monoclinic
2/m
6,146.912838
false
[CIF] data_YFeAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87423819 _cell_length_b 4.87423819 _cell_length_c 4.87423819 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFeAgPb _chemical_formula_sum 'Y1 Fe1 Ag1 Pb1' _cell_volume 81.88516858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.72330344 1.72330344 1.72330344 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 5.16991032 5.16991032 5.16991032 1 Y Y3 1 3.44660688 3.44660688 3.44660688 1 [/CIF]
AgFePbY
F-43m
216
cubic
-43m
9,324.612861
false
[CIF] data_BaIn2Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42758951 _cell_length_b 4.62928946 _cell_length_c 5.96809204 _cell_angle_alpha 90.00000000 _cell_angle_beta 107.07479576 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaIn2Cu _chemical_formula_sum 'Ba1 In2 Cu1' _cell_volume 116.93372340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.33761962 0.00000000 2.85251605 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 In In2 1 3.37255785 2.31464473 1.00442156 1 In In3 1 -0.69731861 2.31464473 4.70061053 1 [/CIF]
BaCuIn2
P2/m
10
monoclinic
2/m
6,113.523047
false
[CIF] data_K2TeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42057384 _cell_length_b 5.12873010 _cell_length_c 6.82286979 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TeAs _chemical_formula_sum 'K2 Te1 As1' _cell_volume 119.69496923 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 1.71028692 2.56436505 1.62481738 1 K K2 1 1.71028692 2.56436505 5.19805240 1 Te Te3 1 0.00000000 0.00000000 3.41143489 1 [/CIF]
AsK2Te
Pmmm
47
orthorhombic
mmm
3,894.428903
false
[CIF] data_KCr2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86209636 _cell_length_b 2.86209636 _cell_length_c 9.15669691 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCr2W _chemical_formula_sum 'K1 Cr2 W1' _cell_volume 75.00795788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.19795872 1 Cr Cr1 1 1.43104818 1.43104818 1.40540482 1 K K2 1 0.00000000 0.00000000 4.47166012 1 W W3 1 1.43104818 1.43104818 7.66002180 1 [/CIF]
Cr2KW
P4mm
99
tetragonal
4mm
7,237.643614
false
[CIF] data_CaTi2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19630519 _cell_length_b 6.19630519 _cell_length_c 6.19630519 _cell_angle_alpha 149.61937792 _cell_angle_beta 131.54258602 _cell_angle_gamma 58.27375611 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2In _chemical_formula_sum 'Ca1 Ti2 In1' _cell_volume 89.37816986 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 0.00000000 5.41221863 1 Ti Ti2 1 1.62359298 0.00000000 2.97298311 1 Ti Ti3 1 0.00000000 2.54283962 2.43923552 1 [/CIF]
CaInTi2
Immm
71
orthorhombic
mmm
4,656.404432
false
[CIF] data_AlSi2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34235867 _cell_length_b 4.34235867 _cell_length_c 4.34235867 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSi2Rh _chemical_formula_sum 'Al1 Si2 Rh1' _cell_volume 57.89780226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Rh Rh1 1 3.07051126 3.07051126 3.07051126 1 Si Si2 1 1.53525563 1.53525563 1.53525563 1 Si Si3 1 4.60576689 4.60576689 4.60576689 1 [/CIF]
AlRhSi2
Fm-3m
225
cubic
m-3m
5,336.241268
false
[CIF] data_BaHg2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77843796 _cell_length_b 4.77843796 _cell_length_c 6.36491485 _cell_angle_alpha 110.05285262 _cell_angle_beta 110.05285262 _cell_angle_gamma 57.27661897 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHg2Ru _chemical_formula_sum 'Ba1 Hg2 Ru1' _cell_volume 112.55021415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 2.95052873 0.00000000 2.92953418 1 Hg Hg1 1 0.28396481 0.00000000 5.14846796 1 Hg Hg2 1 5.61709266 0.00000000 0.71060041 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaHg2Ru
C2/m
12
monoclinic
2/m
9,436.166804
false
[CIF] data_CaSbRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63559005 _cell_length_b 3.63559005 _cell_length_c 5.88517267 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSbRh2 _chemical_formula_sum 'Ca1 Sb1 Rh2' _cell_volume 77.78735811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.61034440 1 Rh Rh1 1 1.81779502 1.81779502 5.87109339 1 Rh Rh2 1 0.00000000 0.00000000 1.64457913 1 Sb Sb3 1 1.81779502 1.81779502 2.58691475 1 [/CIF]
CaRh2Sb
P4mm
99
tetragonal
4mm
7,848.261493
false
[CIF] data_Mn2CrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30462822 _cell_length_b 4.30462822 _cell_length_c 4.30525385 _cell_angle_alpha 99.35835701 _cell_angle_beta 99.35835701 _cell_angle_gamma 33.51801436 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2CrFe _chemical_formula_sum 'Mn2 Cr1 Fe1' _cell_volume 43.41215026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.73480449 -0.00000000 2.09958390 1 Fe Fe1 1 5.97610794 -0.00000000 1.02646758 1 Mn Mn2 1 0.02110124 0.00000000 0.01546416 1 Mn Mn3 1 1.53667777 0.00000000 3.22256290 1 [/CIF]
CrFeMn2
Cm
8
monoclinic
m
8,327.80448
false
[CIF] data_SrNiAgRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72148759 _cell_length_b 4.72148759 _cell_length_c 4.72148759 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNiAgRu _chemical_formula_sum 'Sr1 Ni1 Ag1 Ru1' _cell_volume 74.42546537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.66929795 1.66929795 1.66929795 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 3.33859589 3.33859589 3.33859589 1 Sr Sr3 1 5.00789383 5.00789383 5.00789383 1 [/CIF]
AgNiRuSr
F-43m
216
cubic
-43m
7,926.17362
false
[CIF] data_SrTcHgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92355940 _cell_length_b 4.92355940 _cell_length_c 4.92355940 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTcHgPt _chemical_formula_sum 'Sr1 Tc1 Hg1 Pt1' _cell_volume 84.39613300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.48148224 3.48148224 3.48148224 1 Pt Pt1 1 1.74074112 1.74074112 1.74074112 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 5.22222336 5.22222336 5.22222336 1 [/CIF]
HgPtSrTc
F-43m
216
cubic
-43m
11,455.100398
false
[CIF] data_SnGeAu4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60958279 _cell_length_b 5.60958279 _cell_length_c 5.60958279 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnGeAu4 _chemical_formula_sum 'Sn1 Ge1 Au4' _cell_volume 124.81784728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.97389445 2.97389445 4.95925361 1 Au Au1 1 2.97389445 4.95925361 2.97389445 1 Au Au2 1 4.95925361 2.97389445 2.97389445 1 Au Au3 1 4.95925361 4.95925361 4.95925361 1 Ge Ge4 1 0.00000000 0.00000000 0.00000000 1 Sn Sn5 1 1.98328701 1.98328702 1.98328701 1 [/CIF]
Au4GeSn
F-43m
216
cubic
-43m
13,027.198565
false
[CIF] data_TiZnP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18654398 _cell_length_b 4.18654398 _cell_length_c 3.32536659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiZnP2 _chemical_formula_sum 'Ti1 Zn1 P2' _cell_volume 58.28420068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 2.09327199 0.00000000 1.66268329 1 P P1 1 0.00000000 2.09327199 1.66268329 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 2.09327199 2.09327199 0.00000000 1 [/CIF]
P2TiZn
P4/mmm
123
tetragonal
4/mmm
4,991.358687
false
[CIF] data_CaSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70364783 _cell_length_b 5.70364783 _cell_length_c 5.70364783 _cell_angle_alpha 145.32509852 _cell_angle_beta 145.32509852 _cell_angle_gamma 49.85031724 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2 _chemical_formula_sum 'Ca1 Si2' _cell_volume 59.77053599 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 -0.00000000 0.00000000 7.32835767 1 Si Si2 1 -0.00000000 0.00000000 3.01645163 1 [/CIF]
CaSi2
I4/mmm
139
tetragonal
4/mmm
2,673.98146
false
[CIF] data_TiMn2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17479297 _cell_length_b 4.17479297 _cell_length_c 4.17479297 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMn2Tc _chemical_formula_sum 'Ti1 Mn2 Tc1' _cell_volume 51.45052765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.47601221 1.47601221 1.47601221 1 Mn Mn1 1 4.42803663 4.42803663 4.42803663 1 Tc Tc2 1 2.95202442 2.95202442 2.95202442 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Mn2TcTi
Fm-3m
225
cubic
m-3m
8,283.222582
false
[CIF] data_CaZrPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07086004 _cell_length_b 4.07086004 _cell_length_c 7.10533804 _cell_angle_alpha 102.17468014 _cell_angle_beta 102.17468014 _cell_angle_gamma 52.68307480 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZrPd2 _chemical_formula_sum 'Ca1 Zr1 Pd2' _cell_volume 91.01516352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 0.56771297 0.00000000 4.95396660 1 Pd Pd2 1 5.05652548 0.00000000 1.95182496 1 Zr Zr3 1 2.81211922 0.00000000 3.45289578 1 [/CIF]
CaPd2Zr
C2/m
12
monoclinic
2/m
6,278.747556
false
[CIF] data_KGeBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98758400 _cell_length_b 7.64571500 _cell_length_c 8.62357746 _cell_angle_alpha 90.00000000 _cell_angle_beta 110.24709469 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGeBr3 _chemical_formula_sum 'K2 Ge2 Br6' _cell_volume 370.38785269 _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 K K0 1 4.47039054 1.91142875 1.50479245 1 K K1 1 -1.46716354 5.73428625 6.58592455 1 Ge Ge2 1 1.71456842 1.91142875 5.00337221 1 Ge Ge3 1 1.28865858 5.73428625 3.08734479 1 Br Br4 1 1.52997528 7.64529449 6.66273781 1 Br Br5 1 1.47325172 3.82243699 1.42797919 1 Br Br6 1 4.75050900 5.73428625 3.19773453 1 Br Br7 1 -1.74728200 1.91142875 4.89298247 1 Br Br8 1 1.47325172 0.00042051 1.42797919 1 Br Br9 1 1.52997528 3.82327801 6.66273781 1 [/CIF]
Br6Ge2K2
P2_1/m
11
monoclinic
2/m
3,151.274799
false
[CIF] data_SrTiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63232858 _cell_length_b 4.63232858 _cell_length_c 4.63232858 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTiOs _chemical_formula_sum 'Sr1 Ti1 Os1' _cell_volume 70.28830541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3.27555095 3.27555095 3.27555095 1 Sr Sr1 1 1.63777548 1.63777548 1.63777548 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
OsSrTi
F-43m
216
cubic
-43m
7,694.961487
false
[CIF] data_InSnPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25833013 _cell_length_b 5.25833013 _cell_length_c 5.25833013 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InSnPb _chemical_formula_sum 'In1 Sn1 Pb1' _cell_volume 102.80838741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 1 5.57730133 5.57730133 5.57730133 1 Sn Sn2 1 3.71820089 3.71820089 3.71820089 1 [/CIF]
InPbSn
F-43m
216
cubic
-43m
7,118.544315
false
[CIF] data_SrCa2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25958987 _cell_length_b 7.25958987 _cell_length_c 7.25958987 _cell_angle_alpha 146.55717828 _cell_angle_beta 132.07456354 _cell_angle_gamma 59.69961904 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa2Te _chemical_formula_sum 'Sr1 Ca2 Te1' _cell_volume 155.10574260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 11.93459016 1 Ca Ca1 1 2.08871779 0.00000000 3.11610249 1 Sr Sr2 1 0.00000000 0.00000000 6.88801032 1 Te Te3 1 -0.00000000 2.94842524 3.24722699 1 [/CIF]
Ca2SrTe
Imm2
44
orthorhombic
mm2
3,162.25163
false
[CIF] data_YScV _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90694222 _cell_length_b 4.90694222 _cell_length_c 4.90694222 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YScV _chemical_formula_sum 'Y1 Sc1 V1' _cell_volume 83.54449440 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 1 3.46973212 3.46973212 3.46973212 1 Y Y2 1 5.20459818 5.20459818 5.20459818 1 [/CIF]
ScVY
F-43m
216
cubic
-43m
3,673.168871
false
[CIF] data_FeAsRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30056890 _cell_length_b 4.30056890 _cell_length_c 4.30056890 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAsRh2 _chemical_formula_sum 'Fe1 As1 Rh2' _cell_volume 56.24225577 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.52048072 1.52048072 1.52048072 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 4.56144215 4.56144215 4.56144215 1 Rh Rh3 1 3.04096143 3.04096143 3.04096143 1 [/CIF]
AsFeRh2
F-43m
216
cubic
-43m
9,937.372641
false
[CIF] data_Sc3CrW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66930838 _cell_length_b 4.66930838 _cell_length_c 4.66930838 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3CrW _chemical_formula_sum 'Sc3 Cr1 W1' _cell_volume 101.80231929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 2.33465419 0.00000000 1 Sc Sc1 1 0.00000000 0.00000000 2.33465419 1 Sc Sc2 1 2.33465419 0.00000000 0.00000000 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 W W4 1 2.33465419 2.33465419 2.33465419 1 [/CIF]
CrSc3W
Pm-3m
221
cubic
m-3m
6,046.701157
false
[CIF] data_Cd2BiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22420647 _cell_length_b 3.22420647 _cell_length_c 8.82703892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2BiIr _chemical_formula_sum 'Cd2 Bi1 Ir1' _cell_volume 91.76154807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.61210324 1.61210324 6.07240077 1 Cd Cd1 1 0.00000000 0.00000000 0.26410439 1 Cd Cd2 1 1.61210324 1.61210324 2.54999208 1 Ir Ir3 1 0.00000000 0.00000000 4.35406114 1 [/CIF]
BiCd2Ir
P4mm
99
tetragonal
4mm
11,328.597784
false
[CIF] data_Sc2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94950663 _cell_length_b 4.94950663 _cell_length_c 3.57518499 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Bi _chemical_formula_sum 'Sc2 Bi1' _cell_volume 75.84954352 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Sc Sc1 1 0.00000000 2.85759899 0.96383605 1 Sc Sc2 1 2.47475332 1.42879949 2.61134894 1 [/CIF]
BiSc2
P-3m1
164
trigonal
-3m
6,543.509575
false
[CIF] data_BeNi2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02959361 _cell_length_b 4.02959361 _cell_length_c 4.02959361 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeNi2Se _chemical_formula_sum 'Be1 Ni2 Se1' _cell_volume 46.26672415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ni Ni1 1 1.42467648 1.42467648 1.42467648 1 Ni Ni2 1 4.27402945 4.27402945 4.27402945 1 Se Se3 1 2.84935297 2.84935297 2.84935297 1 [/CIF]
BeNi2Se
Fm-3m
225
cubic
m-3m
7,370.450762
false
[CIF] data_Nb2GeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35314026 _cell_length_b 4.35314026 _cell_length_c 4.35314026 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2GeB _chemical_formula_sum 'Nb2 Ge1 B1' _cell_volume 58.33013545 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 3.07813500 3.07813500 3.07813500 1 Nb Nb2 1 4.61720250 4.61720250 4.61720250 1 Nb Nb3 1 1.53906750 1.53906750 1.53906750 1 [/CIF]
BGeNb2
Fm-3m
225
cubic
m-3m
7,665.385812
false
[CIF] data_BaMgNbPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52280639 _cell_length_b 5.52280639 _cell_length_c 5.52280639 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgNbPb _chemical_formula_sum 'Ba1 Mg1 Nb1 Pb1' _cell_volume 119.11445235 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.95260693 1.95260693 1.95260693 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 5.85782078 5.85782078 5.85782078 1 Pb Pb3 1 3.90521385 3.90521385 3.90521385 1 [/CIF]
BaMgNbPb
F-43m
216
cubic
-43m
6,436.95709
false
[CIF] data_V2InFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85441625 _cell_length_b 3.64865217 _cell_length_c 5.72889802 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.87183245 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2InFe _chemical_formula_sum 'V2 In1 Fe1' _cell_volume 59.35211766 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 -0.29304319 0.00000000 2.84941991 1 V V2 1 1.15499868 1.82432609 4.60671923 1 V V3 1 1.11333119 1.82432609 1.09212059 1 [/CIF]
FeInV2
P2/m
10
monoclinic
2/m
7,625.22549
false
[CIF] data_Mg2WCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97332725 _cell_length_b 2.97332725 _cell_length_c 8.25554907 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2WCl _chemical_formula_sum 'Mg2 W1 Cl1' _cell_volume 72.98462550 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mg Mg1 1 1.48666362 1.48666362 2.08215061 1 Mg Mg2 1 1.48666362 1.48666362 6.17339846 1 W W3 1 0.00000000 0.00000000 4.12777454 1 [/CIF]
ClMg2W
P4/mmm
123
tetragonal
4/mmm
6,095.30357
false
[CIF] data_MnPdSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71335438 _cell_length_b 5.71335438 _cell_length_c 5.71335438 _cell_angle_alpha 141.61441434 _cell_angle_beta 141.61441434 _cell_angle_gamma 55.41004684 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPdSe2 _chemical_formula_sum 'Mn1 Pd1 Se2' _cell_volume 71.37986547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.87825298 0.00000000 2.52916734 1 Se Se2 1 0.00000000 -0.00000000 5.05833468 1 Se Se3 1 -0.00000000 1.87825298 2.52916734 1 [/CIF]
MnPdSe2
I-4m2
119
tetragonal
-42m
7,427.496022
false
[CIF] data_TiMnNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44046634 _cell_length_b 4.44046634 _cell_length_c 4.44046634 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiMnNiSn _chemical_formula_sum 'Ti1 Mn1 Ni1 Sn1' _cell_volume 61.91141769 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4.70982579 4.70982579 4.70982579 1 Ni Ni1 1 3.13988386 3.13988386 3.13988386 1 Sn Sn2 1 1.56994193 1.56994193 1.56994193 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
MnNiSnTi
F-43m
216
cubic
-43m
7,515.529236
false
[CIF] data_Bi2PbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49966468 _cell_length_b 3.49966468 _cell_length_c 8.45238103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2PbW _chemical_formula_sum 'Bi2 Pb1 W1' _cell_volume 103.52182910 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.74983234 1.74983234 1.68043960 1 Bi Bi1 1 1.74983234 1.74983234 6.77194143 1 Pb Pb2 1 0.00000000 0.00000000 4.22619051 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Bi2PbW
P4/mmm
123
tetragonal
4/mmm
12,976.923184
false
[CIF] data_KY2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64449531 _cell_length_b 5.64449531 _cell_length_c 5.64449531 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KY2Sb _chemical_formula_sum 'K1 Y2 Sb1' _cell_volume 127.16287895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 -0.00000000 0.00000000 1 Sb Sb1 1 1.99563046 1.99563046 1.99563046 1 Y Y2 1 3.99126091 3.99126091 3.99126091 1 Y Y3 1 5.98689137 5.98689137 5.98689137 1 [/CIF]
KSbY2
F-43m
216
cubic
-43m
4,422.475886
false
[CIF] data_K2MnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21543650 _cell_length_b 3.21543650 _cell_length_c 10.06906157 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MnP _chemical_formula_sum 'K2 Mn1 P1' _cell_volume 104.10434863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60771825 1.60771825 9.14546874 1 K K1 1 0.00000000 0.00000000 3.36010999 1 Mn Mn2 1 1.60771825 1.60771825 6.01908775 1 P P3 1 0.00000000 0.00000000 6.64798754 1 [/CIF]
K2MnP
P4mm
99
tetragonal
4mm
2,617.646857
false
[CIF] data_Ag12Au17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84055284 _cell_length_b 8.84055284 _cell_length_c 8.84055284 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag12Au17 _chemical_formula_sum 'Ag12 Au17' _cell_volume 531.88333301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 4.13079650 -2.17233829 4.13079650 1 Ag Ag1 1 0.97329906 2.93175727 0.97329906 1 Ag Ag2 1 -0.97329906 7.27643385 0.97329906 1 Ag Ag3 1 0.97329906 7.27643385 -0.97329906 1 Ag Ag4 1 -0.97329906 0.97329906 7.27643385 1 Ag Ag5 1 0.97329906 -0.97329906 7.27643385 1 Ag Ag6 1 0.97329906 0.97329906 2.93175727 1 Ag Ag7 1 4.13079650 4.13079650 -2.17233829 1 Ag Ag8 1 7.27643385 0.97329906 -0.97329906 1 Ag Ag9 1 7.27643385 -0.97329906 0.97329906 1 Ag Ag10 1 -2.17233829 4.13079650 4.13079650 1 Ag Ag11 1 2.93175727 0.97329906 0.97329906 1 Au Au12 1 1.40008322 5.66409212 1.40008322 1 Au Au13 1 3.70401234 0.55999656 3.70401234 1 Au Au14 1 1.40008322 4.54409900 -1.40008322 1 Au Au15 1 -1.40008322 4.54409900 1.40008322 1 Au Au16 1 1.40008322 -1.40008322 4.54409900 1 Au Au17 1 -1.40008322 1.40008322 4.54409900 1 Au Au18 1 3.70401234 3.70401234 0.55999656 1 Au Au19 1 1.40008322 1.40008322 5.66409212 1 Au Au20 1 4.54409900 -1.40008322 1.40008322 1 Au Au21 1 4.54409900 1.40008322 -1.40008322 1 Au Au22 1 5.66409212 1.40008322 1.40008322 1 Au Au23 1 0.55999656 3.70401234 3.70401234 1 Au Au24 1 1.68657427 -1.68657427 1.68657427 1 Au Au25 1 3.41752129 3.41752129 3.41752129 1 Au Au26 1 1.68657427 1.68657427 -1.68657427 1 Au Au27 1 -1.68657427 1.68657427 1.68657427 1 Au Au28 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag12Au17
I-43m
217
cubic
-43m
14,494.971826
false
[CIF] data_Sc2CrAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21371274 _cell_length_b 3.21371274 _cell_length_c 7.79378357 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CrAg _chemical_formula_sum 'Sc2 Cr1 Ag1' _cell_volume 80.49380371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1.60685637 1.60685637 4.08263331 1 Cr Cr1 1 0.00000000 0.00000000 5.75333814 1 Sc Sc2 1 1.60685637 1.60685637 7.50064363 1 Sc Sc3 1 0.00000000 0.00000000 2.14784377 1 [/CIF]
AgCrSc2
P4mm
99
tetragonal
4mm
5,152.732169
false
[CIF] data_Hf2TlBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28740316 _cell_length_b 3.28740316 _cell_length_c 7.74618176 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TlBr _chemical_formula_sum 'Hf2 Tl1 Br1' _cell_volume 83.71313761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 1.64370158 1.64370158 1.80010195 1 Hf Hf2 1 1.64370158 1.64370158 5.94607981 1 Tl Tl3 1 0.00000000 0.00000000 3.87309088 1 [/CIF]
BrHf2Tl
P4/mmm
123
tetragonal
4/mmm
12,720.218524
false
[CIF] data_KCa2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95853451 _cell_length_b 4.43548378 _cell_length_c 9.08050842 _cell_angle_alpha 90.00000000 _cell_angle_beta 96.89261222 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCa2Ge _chemical_formula_sum 'K1 Ca2 Ge1' _cell_volume 158.28343887 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.05470916 2.21774189 0.60521933 1 Ca Ca1 1 1.81099507 0.00000000 2.97703902 1 Ge Ge2 1 -0.21906161 2.21774189 3.59264926 1 K K3 1 0.78669839 0.00000000 6.34741528 1 [/CIF]
Ca2GeK
Pm
6
monoclinic
m
2,013.147958
false
[CIF] data_VNi6Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20585301 _cell_length_b 6.20585301 _cell_length_c 10.13477298 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.56304201 _symmetry_Int_Tables_number 1 _chemical_formula_structural VNi6Os _chemical_formula_sum 'V4 Ni24 Os4' _cell_volume 367.78501859 _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 Ni Ni0 1 3.57888956 -2.55059283 7.65280681 1 Ni Ni1 1 1.77013857 -1.27583677 8.89717207 1 Ni Ni2 1 5.38764055 1.27583677 8.89717207 1 Ni Ni3 1 3.57888956 2.55059283 7.65280681 1 Ni Ni4 1 5.38764055 -1.27583677 8.89717207 1 Ni Ni5 1 1.77013857 1.27583677 8.89717207 1 Ni Ni6 1 0.00000000 0.00000000 5.06738649 1 Ni Ni7 1 5.39479515 1.25321308 6.36791532 1 Ni Ni8 1 5.39479515 -1.25321308 6.36791532 1 Ni Ni9 1 3.57888956 -2.55059283 2.48196617 1 Ni Ni10 1 1.76298397 -1.25321308 3.76685766 1 Ni Ni11 1 5.39479515 1.25321308 3.76685766 1 Ni Ni12 1 3.57888956 2.55059283 2.48196617 1 Ni Ni13 1 5.39479515 -1.25321308 3.76685766 1 Ni Ni14 1 1.76298397 1.25321308 3.76685766 1 Ni Ni15 1 0.00000000 0.00000000 0.00000000 1 Ni Ni16 1 5.38764055 1.27583677 1.23760091 1 Ni Ni17 1 5.38764055 -1.27583677 1.23760091 1 Ni Ni18 1 3.57888956 0.00000000 5.06738649 1 Ni Ni19 1 1.76298397 1.25321308 6.36791532 1 Ni Ni20 1 1.76298397 -1.25321308 6.36791532 1 Ni Ni21 1 3.57888956 0.00000000 0.00000000 1 Ni Ni22 1 1.77013857 1.27583677 1.23760091 1 Ni Ni23 1 1.77013857 -1.27583677 1.23760091 1 Os Os24 1 3.57888956 -2.55713446 5.06738649 1 Os Os25 1 3.57888956 2.55713446 5.06738649 1 Os Os26 1 3.57888956 0.00000000 7.59473790 1 Os Os27 1 3.57888956 0.00000000 2.54003508 1 V V28 1 3.57888956 -2.54939755 0.00000000 1 V V29 1 3.57888956 2.54939755 0.00000000 1 V V30 1 0.00000000 0.00000000 7.59691333 1 V V31 1 0.00000000 0.00000000 2.53785965 1 [/CIF]
Ni24Os4V4
Cmmm
65
orthorhombic
mmm
10,715.507697
false
[CIF] data_ZrMnSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37437734 _cell_length_b 4.37437734 _cell_length_c 4.37437734 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMnSi2 _chemical_formula_sum 'Zr1 Mn1 Si2' _cell_volume 59.18800904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 1 4.63972782 4.63972782 4.63972782 1 Si Si2 1 1.54657594 1.54657594 1.54657594 1 Zr Zr3 1 3.09315188 3.09315188 3.09315188 1 [/CIF]
MnSi2Zr
Fm-3m
225
cubic
m-3m
5,676.520146
false
[CIF] data_Re2NiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08864950 _cell_length_b 3.08864950 _cell_length_c 7.22883237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.17973535 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2NiBi _chemical_formula_sum 'Re2 Ni1 Bi1' _cell_volume 68.94667712 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2.16140504 0.00000000 3.48712816 1 Ni Ni1 1 0.00000000 0.00000000 1.52570254 1 Re Re2 1 2.16140504 0.00000000 0.00285445 1 Re Re3 1 0.00000000 0.00000000 5.82756341 1 [/CIF]
BiNiRe2
Cmm2
35
orthorhombic
mm2
15,416.127976
false
[CIF] data_NaBeBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50990152 _cell_length_b 3.50990152 _cell_length_c 8.26881583 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaBeBi2 _chemical_formula_sum 'Na1 Be1 Bi2' _cell_volume 101.86692151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 1 1.75495076 1.75495076 1.62894365 1 Bi Bi2 1 1.75495076 1.75495076 6.63987218 1 Na Na3 1 0.00000000 0.00000000 4.13440791 1 [/CIF]
BeBi2Na
P4/mmm
123
tetragonal
4/mmm
7,334.870986
false
[CIF] data_LaCdGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07711402 _cell_length_b 5.07711402 _cell_length_c 5.07711402 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCdGa2 _chemical_formula_sum 'La1 Cd1 Ga2' _cell_volume 92.54133312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.00000000 1 Ga Ga1 1 1.79503087 1.79503087 1.79503088 1 Ga Ga2 1 5.38509263 5.38509263 5.38509263 1 La La3 1 3.59006175 3.59006175 3.59006175 1 [/CIF]
CdGa2La
Fm-3m
225
cubic
m-3m
7,011.746268
false
[CIF] data_GaGeP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70903038 _cell_length_b 4.70903038 _cell_length_c 5.42204143 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaGeP _chemical_formula_sum 'Ga2 Ge2 P2' _cell_volume 120.23359043 _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 Ga Ga0 1 2.35451519 0.00000000 1.47690574 1 Ga Ga1 1 0.00000000 2.35451519 3.94513569 1 Ge Ge2 1 2.35451519 0.00000000 4.18865735 1 Ge Ge3 1 0.00000000 2.35451519 1.23338408 1 P P4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 2.35451519 2.35451519 0.00000000 1 [/CIF]
Ga2Ge2P2
P4/nmm
129
tetragonal
4/mmm
4,787.88771
false
[CIF] data_BeMoRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86695038 _cell_length_b 4.86695038 _cell_length_c 4.86695038 _cell_angle_alpha 136.78012123 _cell_angle_beta 136.78012123 _cell_angle_gamma 62.77653383 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeMoRu2 _chemical_formula_sum 'Be1 Mo1 Ru2' _cell_volume 53.39301387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 1.79242891 -0.00000000 2.07735428 1 Ru Ru2 1 0.00000000 -0.00000000 4.15470856 1 Ru Ru3 1 0.00000000 1.79242891 2.07735428 1 [/CIF]
BeMoRu2
I-4m2
119
tetragonal
-42m
9,551.282819
false
[CIF] data_NiTe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78549535 _cell_length_b 4.78549535 _cell_length_c 4.78549535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiTe2Rh _chemical_formula_sum 'Ni1 Te2 Rh1' _cell_volume 77.49357500 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 -0.00000000 1 Rh Rh1 1 1.69192811 1.69192811 1.69192811 1 Te Te2 1 3.38385621 3.38385621 3.38385621 1 Te Te3 1 5.07578431 5.07578431 5.07578432 1 [/CIF]
NiRhTe2
F-43m
216
cubic
-43m
8,931.203088
false
[CIF] data_BaAg2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26956657 _cell_length_b 6.26956657 _cell_length_c 6.26956657 _cell_angle_alpha 42.81439624 _cell_angle_beta 42.81439624 _cell_angle_gamma 42.81439624 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAg2Pd _chemical_formula_sum 'Ba1 Ag2 Pd1' _cell_volume 103.13555035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 5.10958098 1 Ag Ag1 1 -0.00000000 0.00000000 11.94704508 1 Ba Ba2 1 -0.00000000 0.00000000 8.52831303 1 Pd Pd3 1 0.00000000 -0.00000000 -0.00000000 1 [/CIF]
Ag2BaPd
R-3m
166
trigonal
-3m
7,397.935376
false
[CIF] data_CaVCdIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06113972 _cell_length_b 5.06113972 _cell_length_c 5.06113972 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaVCdIn _chemical_formula_sum 'Ca1 V1 Cd1 In1' _cell_volume 91.67058099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 3.57876622 3.57876622 3.57876622 1 In In2 1 1.78938311 1.78938311 1.78938311 1 V V3 1 5.36814933 5.36814933 5.36814933 1 [/CIF]
CaCdInV
F-43m
216
cubic
-43m
5,764.816383
false
[CIF] data_CuPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75476593 _cell_length_b 4.75476593 _cell_length_c 2.75762097 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.88578423 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuPd3 _chemical_formula_sum 'Cu1 Pd3' _cell_volume 58.62634257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pd Pd1 1 1.36555122 -1.94607801 1.37881049 1 Pd Pd2 1 1.36555122 1.94607801 1.37881049 1 Pd Pd3 1 2.73110245 0.00000000 0.00000000 1 [/CIF]
CuPd3
Cmmm
65
orthorhombic
mmm
10,842.639846
false