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_KMoIrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61006746
_cell_length_b 4.61006746
_cell_length_c 4.61006746
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMoIrPt
_chemical_formula_sum 'K1 Mo1 Ir1 Pt1'
_cell_volume 69.27983469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.62990498 1.62990498 1.62990498 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Mo Mo2 1 4.88971494 4.88971494 4.88971494 1
Pt Pt3 1 3.25980996 3.25980996 3.25980996 1
[/CIF]
| IrKMoPt | F-43m | 216 | cubic | -43m | 12,520.209211 | false |
[CIF]
data_LaZrZnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80724428
_cell_length_b 4.80724428
_cell_length_c 4.80724428
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZrZnOs
_chemical_formula_sum 'La1 Zr1 Zn1 Os1'
_cell_volume 78.55495362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.69961752 1.69961752 1.69961751 1
Os Os1 1 5.09885255 5.09885255 5.09885255 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 3.39923503 3.39923503 3.39923503 1
[/CIF]
| LaOsZnZr | F-43m | 216 | cubic | -43m | 10,267.835814 | false |
[CIF]
data_NaLiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.78489267
_cell_length_b 2.78489267
_cell_length_c 8.04861371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiNi2
_chemical_formula_sum 'Na1 Li1 Ni2'
_cell_volume 62.42204728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.47954674 1
Na Na1 1 1.39244633 1.39244633 6.30846817 1
Ni Ni2 1 0.00000000 0.00000000 0.47946630 1
Ni Ni3 1 1.39244633 1.39244633 1.80543935 1
[/CIF]
| LiNaNi2 | P4mm | 99 | tetragonal | 4mm | 3,918.913103 | false |
[CIF]
data_NaTi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05532150
_cell_length_b 3.05532150
_cell_length_c 8.18764860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTi2Ru
_chemical_formula_sum 'Na1 Ti2 Ru1'
_cell_volume 76.43161345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 4.35377969 1
Ru Ru1 1 1.52766075 1.52766075 6.64688174 1
Ti Ti2 1 0.00000000 0.00000000 7.94182911 1
Ti Ti3 1 1.52766075 1.52766075 1.52663097 1
[/CIF]
| NaRuTi2 | P4mm | 99 | tetragonal | 4mm | 4,775.198691 | false |
[CIF]
data_BaSrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42636594
_cell_length_b 5.42636594
_cell_length_c 5.42636594
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrPd2
_chemical_formula_sum 'Ba1 Sr1 Pd2'
_cell_volume 112.98277494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.83702016 3.83702016 3.83702016 1
Pd Pd1 1 5.75553023 5.75553023 5.75553023 1
Pd Pd2 1 1.91851008 1.91851008 1.91851008 1
Sr Sr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaPd2Sr | Fm-3m | 225 | cubic | m-3m | 6,434.412893 | false |
[CIF]
data_ZrTaCdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93187775
_cell_length_b 4.93187775
_cell_length_c 4.93187775
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTaCdHg
_chemical_formula_sum 'Zr1 Ta1 Cd1 Hg1'
_cell_volume 84.82461760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 5.23104630 5.23104630 5.23104630 1
Hg Hg1 1 3.48736420 3.48736420 3.48736420 1
Ta Ta2 1 1.74368210 1.74368210 1.74368210 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CdHgTaZr | F-43m | 216 | cubic | -43m | 11,455.429514 | false |
[CIF]
data_BaLi2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48879554
_cell_length_b 5.48879554
_cell_length_c 5.48879554
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2V
_chemical_formula_sum 'Ba1 Li2 V1'
_cell_volume 116.92736518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.94058227 1.94058228 1.94058228 1
Li Li1 1 5.82174683 5.82174683 5.82174683 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 3.88116455 3.88116455 3.88116455 1
[/CIF]
| BaLi2V | F-43m | 216 | cubic | -43m | 2,870.831837 | false |
[CIF]
data_Mg2BrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73145647
_cell_length_b 6.73145647
_cell_length_c 6.73145647
_cell_angle_alpha 144.84295254
_cell_angle_beta 144.84295254
_cell_angle_gamma 50.56862256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2BrCl
_chemical_formula_sum 'Mg2 Br1 Cl1'
_cell_volume 100.62397581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.03298456 -0.00000000 3.04328991 1
Cl Cl1 1 0.00000000 0.00000000 6.08657981 1
Mg Mg2 1 0.00000000 2.03298456 3.04328991 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BrClMg2 | I-4m2 | 119 | tetragonal | -42m | 2,705.852228 | false |
[CIF]
data_TaMnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92311995
_cell_length_b 3.99348228
_cell_length_c 5.81970503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMnAu2
_chemical_formula_sum 'Ta1 Mn1 Au2'
_cell_volume 67.93590603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.46155997 1.99674114 4.39017533 1
Au Au1 1 1.46155997 1.99674114 1.42952970 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.00000000 0.00000000 2.90985251 1
[/CIF]
| Au2MnTa | Pmmm | 47 | orthorhombic | mmm | 15,394.497844 | false |
[CIF]
data_MnAs2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45314780
_cell_length_b 6.45314780
_cell_length_c 6.45314780
_cell_angle_alpha 148.98006057
_cell_angle_beta 145.38208169
_cell_angle_gamma 47.16051752
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAs2Se
_chemical_formula_sum 'Mn1 As2 Se1'
_cell_volume 78.37924155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.72561075 0.00000000 2.47001799 1
As As1 1 -0.00000000 1.91996740 3.44429594 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 -0.00000000 0.00000000 5.91431393 1
[/CIF]
| As2MnSe | Immm | 71 | orthorhombic | mmm | 6,011.329184 | false |
[CIF]
data_AlRu2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17939702
_cell_length_b 5.17939702
_cell_length_c 5.17939702
_cell_angle_alpha 144.67443083
_cell_angle_beta 121.62117955
_cell_angle_gamma 70.11213802
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlRu2Pb
_chemical_formula_sum 'Al1 Ru2 Pb1'
_cell_volume 67.32112971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 4.23980445 1
Ru Ru2 1 1.57150267 -0.00000000 1.93431640 1
Ru Ru3 1 0.00000000 2.52598318 2.30548805 1
[/CIF]
| AlPbRu2 | Immm | 71 | orthorhombic | mmm | 10,762.281672 | false |
[CIF]
data_Li4Fe2Ni5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03498400
_cell_length_b 8.88174700
_cell_length_c 9.77686885
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.64837879
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe2Ni5O12
_chemical_formula_sum 'Li8 Fe4 Ni10 O24'
_cell_volume 429.68723187
_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
Li Li0 1 3.66999794 8.09252384 7.18460812 1
Li Li1 1 2.04425709 8.18058636 2.43816851 1
Li Li2 1 0.30964396 5.18915180 4.81690841 1
Li Li3 1 2.03662448 5.17826278 2.40795936 1
Li Li4 1 -0.44159594 3.65165034 2.42389988 1
Li Li5 1 1.18414491 3.73971286 7.17033949 1
Li Li6 1 2.91875804 0.74827830 4.79159959 1
Li Li7 1 1.19177752 0.73738928 7.20054864 1
Fe Fe8 1 2.87178693 6.62823462 4.82226034 1
Fe Fe9 1 -0.53891687 6.62736421 9.57753978 1
Fe Fe10 1 3.76731887 2.18649071 0.03096822 1
Fe Fe11 1 0.35661507 2.18736112 4.78624766 1
Ni Ni12 1 3.76300093 8.15838200 0.02527998 1
Ni Ni13 1 0.34758834 8.17896989 4.78139536 1
Ni Ni14 1 4.56694724 6.68737818 2.41601129 1
Ni Ni15 1 1.17067710 6.59238789 7.17317400 1
Ni Ni16 1 3.80043603 5.16687638 0.00466013 1
Ni Ni17 1 2.88081366 3.73809639 4.82711264 1
Ni Ni18 1 -0.53459893 3.71750850 9.58322802 1
Ni Ni19 1 -1.33854524 2.24650468 7.19249671 1
Ni Ni20 1 2.05772490 2.15151439 2.43533400 1
Ni Ni21 1 -0.57203403 0.72600288 9.60384787 1
O O22 1 3.64350386 7.96485761 3.71100757 1
O O23 1 0.37562023 8.04838156 1.08042868 1
O O24 1 -0.42066304 6.82185671 5.89341682 1
O O25 1 2.76155649 6.74874217 8.51900889 1
O O26 1 0.35849837 8.07059481 8.46842970 1
O O27 1 2.04911151 7.95235211 5.95182694 1
O O28 1 3.61190785 5.28673556 3.68546815 1
O O29 1 1.14425483 6.78961597 3.64150923 1
O O30 1 2.91359770 6.66621297 1.17172873 1
O O31 1 0.40263334 5.24380119 1.17155577 1
O O32 1 2.08585472 5.23977776 5.83291204 1
O O33 1 0.35664395 5.21577928 8.47143716 1
O O34 1 2.85278177 3.60750806 8.52807932 1
O O35 1 -0.41510186 3.52398411 5.89750043 1
O O36 1 3.64906504 2.38098321 3.71509118 1
O O37 1 1.17929049 3.51147861 3.65668106 1
O O38 1 0.46684551 2.30786867 1.08949911 1
O O39 1 2.86990363 3.62972131 1.14007830 1
O O40 1 2.08414717 2.34874247 5.96699877 1
O O41 1 -0.38350585 0.84586206 5.92303985 1
O O42 1 2.82576866 0.80292769 8.43695223 1
O O43 1 0.31480430 2.22533947 8.43677927 1
O O44 1 1.14254728 0.79890426 3.77559596 1
O O45 1 2.87175805 0.77490578 1.13707084 1
[/CIF]
| Fe4Li8Ni10O24 | P2_1 | 4 | monoclinic | 2 | 4,829.995872 | true |
[CIF]
data_SrLaZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40873583
_cell_length_b 5.40873583
_cell_length_c 5.40873583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaZn2
_chemical_formula_sum 'Sr1 La1 Zn2'
_cell_volume 111.88511534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 3.82455378 3.82455378 3.82455378 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 1.91227689 1.91227689 1.91227689 1
Zn Zn3 1 5.73683068 5.73683068 5.73683068 1
[/CIF]
| LaSrZn2 | Fm-3m | 225 | cubic | m-3m | 5,302.695508 | false |
[CIF]
data_BeV2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73099184
_cell_length_b 3.30693111
_cell_length_c 5.03662408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeV2Fe
_chemical_formula_sum 'Be1 V2 Fe1'
_cell_volume 45.48676884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.00000000 0.00000000 2.51831204 1
V V2 1 1.36549592 1.65346556 3.78782764 1
V V3 1 1.36549592 1.65346556 1.24879644 1
[/CIF]
| BeFeV2 | Pmmm | 47 | orthorhombic | mmm | 6,087.013723 | false |
[CIF]
data_Ga2BOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51215586
_cell_length_b 3.51215586
_cell_length_c 6.06767569
_cell_angle_alpha 90.42400405
_cell_angle_beta 90.42400405
_cell_angle_gamma 60.35097023
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2BOs
_chemical_formula_sum 'Ga2 B1 Os1'
_cell_volume 65.04437304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 1.21359870 0.00000000 3.55762283 1
Ga Ga1 1 5.35094604 0.00000000 5.68570462 1
Ga Ga2 1 5.24564936 0.00000000 2.07208423 1
Os Os3 1 3.24107185 0.00000000 3.85322170 1
[/CIF]
| BGa2Os | Cm | 8 | monoclinic | m | 8,692.403951 | false |
[CIF]
data_SrAg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10399501
_cell_length_b 6.10399501
_cell_length_c 6.10399501
_cell_angle_alpha 47.55851332
_cell_angle_beta 47.55851332
_cell_angle_gamma 47.55851332
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAg2Bi
_chemical_formula_sum 'Sr1 Ag2 Bi1'
_cell_volume 113.35679009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 15.56540128 1
Ag Ag1 1 0.00000000 -0.00000000 4.27859175 1
Bi Bi2 1 0.00000000 0.00000000 8.65116216 1
Sr Sr3 1 0.00000000 0.00000000 12.11284797 1
[/CIF]
| Ag2BiSr | R3m | 160 | trigonal | 3m | 7,549.1352 | false |
[CIF]
data_BaNaRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76886796
_cell_length_b 8.76886796
_cell_length_c 8.76886796
_cell_angle_alpha 159.91885882
_cell_angle_beta 159.91885882
_cell_angle_gamma 28.54829112
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaRe
_chemical_formula_sum 'Ba1 Na1 Re1'
_cell_volume 79.44976873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 -0.00000000 0.38815068 1
Na Na1 1 -0.00000000 0.00000000 5.21359717 1
Re Re2 1 0.00000000 -0.00000000 11.39454696 1
[/CIF]
| BaNaRe | I4mm | 107 | tetragonal | 4mm | 7,242.516443 | false |
[CIF]
data_La2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75352048
_cell_length_b 9.75352048
_cell_length_c 9.75352048
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2W
_chemical_formula_sum 'La16 W8'
_cell_volume 656.09873812
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 1.72419512 5.17258535 5.17258535 1
La La1 1 5.17258535 1.72419512 5.17258535 1
La La2 1 5.17258535 5.17258535 1.72419512 1
La La3 1 1.72419512 1.72419512 1.72419512 1
La La4 1 6.89678047 6.89678047 9.64786399 1
La La5 1 6.89678047 9.64786399 6.89678047 1
La La6 1 9.64786399 6.89678047 6.89678047 1
La La7 1 4.14569695 6.89678047 6.89678047 1
La La8 1 6.89678047 4.14569695 6.89678047 1
La La9 1 6.89678047 6.89678047 4.14569695 1
La La10 1 10.34517071 10.34517071 7.59408718 1
La La11 1 10.34517071 7.59408718 10.34517071 1
La La12 1 7.59408718 10.34517071 10.34517071 1
La La13 1 13.09625423 10.34517070 10.34517071 1
La La14 1 10.34517070 13.09625423 10.34517071 1
La La15 1 10.34517071 10.34517071 13.09625423 1
W W16 1 12.74675707 12.74675707 12.74675707 1
W W17 1 7.94358434 7.94358434 12.74675707 1
W W18 1 7.94358434 12.74675707 7.94358434 1
W W19 1 12.74675707 7.94358434 7.94358434 1
W W20 1 4.49519410 4.49519410 4.49519410 1
W W21 1 2.40158637 2.40158637 4.49519410 1
W W22 1 2.40158637 4.49519410 2.40158637 1
W W23 1 4.49519410 2.40158637 2.40158637 1
[/CIF]
| La16W8 | Fd-3m | 227 | cubic | m-3m | 9,347.244571 | false |
[CIF]
data_YGeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30832409
_cell_length_b 4.30832409
_cell_length_c 3.68990501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGeRh2
_chemical_formula_sum 'Y1 Ge1 Rh2'
_cell_volume 68.49074910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh1 1 0.00000000 2.15416204 1.84495250 1
Rh Rh2 1 2.15416204 0.00000000 1.84495250 1
Y Y3 1 2.15416204 2.15416204 0.00000000 1
[/CIF]
| GeRh2Y | P4/mmm | 123 | tetragonal | 4/mmm | 8,906.464172 | false |
[CIF]
data_MnVBiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49959041
_cell_length_b 4.49959041
_cell_length_c 4.49959041
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVBiMo
_chemical_formula_sum 'Mn1 V1 Bi1 Mo1'
_cell_volume 64.41751230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.59084545 1.59084545 1.59084545 1
Mn Mn1 1 4.77253634 4.77253634 4.77253634 1
Mo Mo2 1 3.18169089 3.18169089 3.18169089 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiMnMoV | F-43m | 216 | cubic | -43m | 10,590.017274 | false |
[CIF]
data_AlPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45718298
_cell_length_b 9.59870970
_cell_length_c 6.49281731
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPb3
_chemical_formula_sum 'Al4 Pb12'
_cell_volume 464.75154276
_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
Al Al0 1 6.65033875 7.19903228 3.61716047 1
Al Al1 1 4.53543572 2.39967743 0.37075182 1
Al Al2 1 2.92174726 7.19903228 6.12206549 1
Al Al3 1 0.80684423 2.39967743 2.87565684 1
Pb Pb4 1 0.06468868 7.19903228 0.64359707 1
Pb Pb5 1 3.66390281 2.39967743 3.89000573 1
Pb Pb6 1 3.79328017 7.19903228 2.60281158 1
Pb Pb7 1 7.39249430 2.39967743 5.84922024 1
Pb Pb8 1 1.44318116 9.13309539 4.21641634 1
Pb Pb9 1 2.28541033 0.46561431 0.97000769 1
Pb Pb10 1 5.17177265 5.26496916 5.52280962 1
Pb Pb11 1 6.01400182 4.33374054 2.27640097 1
Pb Pb12 1 6.01400182 0.46561431 2.27640097 1
Pb Pb13 1 5.17177265 9.13309539 5.52280962 1
Pb Pb14 1 2.28541033 4.33374054 0.97000769 1
Pb Pb15 1 1.44318116 5.26496916 4.21641634 1
[/CIF]
| Al4Pb12 | Pnma | 62 | orthorhombic | mmm | 9,269.425778 | false |
[CIF]
data_NaCoHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00451118
_cell_length_b 5.00451118
_cell_length_c 5.00451118
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCoHgPb
_chemical_formula_sum 'Na1 Co1 Hg1 Pb1'
_cell_volume 88.62780487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.30808568 5.30808568 5.30808569 1
Hg Hg1 1 1.76936189 1.76936189 1.76936189 1
Na Na2 1 0.00000000 -0.00000000 0.00000000 1
Pb Pb3 1 3.53872379 3.53872379 3.53872379 1
[/CIF]
| CoHgNaPb | F-43m | 216 | cubic | -43m | 9,175.309146 | false |
[CIF]
data_KNa2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92230523
_cell_length_b 3.92230523
_cell_length_c 9.70129778
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2Br
_chemical_formula_sum 'K1 Na2 Br1'
_cell_volume 149.24940535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.96115262 1.96115262 4.71612206 1
K K1 1 0.00000000 0.00000000 6.67467370 1
Na Na2 1 1.96115262 1.96115262 0.27016203 1
Na Na3 1 0.00000000 0.00000000 2.89098887 1
[/CIF]
| BrKNa2 | P4mm | 99 | tetragonal | 4mm | 1,835.577084 | false |
[CIF]
data_SrTaIrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74831996
_cell_length_b 4.74831996
_cell_length_c 4.74831996
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaIrW
_chemical_formula_sum 'Sr1 Ta1 Ir1 W1'
_cell_volume 75.70157724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.67878462 1.67878462 1.67878462 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 5.03635386 5.03635386 5.03635386 1
W W3 1 3.35756924 3.35756924 3.35756924 1
[/CIF]
| IrSrTaW | F-43m | 216 | cubic | -43m | 14,140.05937 | false |
[CIF]
data_ScAlBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19590591
_cell_length_b 5.19590591
_cell_length_c 5.19590591
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlBr2
_chemical_formula_sum 'Sc1 Al1 Br2'
_cell_volume 99.19021580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br1 1 3.67406030 3.67406030 3.67406030 1
Br Br2 1 5.51109045 5.51109045 5.51109045 1
Sc Sc3 1 1.83703015 1.83703015 1.83703015 1
[/CIF]
| AlBr2Sc | F-43m | 216 | cubic | -43m | 3,879.640458 | false |
[CIF]
data_BaOs2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96266084
_cell_length_b 4.96266084
_cell_length_c 4.96266084
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaOs2Cl
_chemical_formula_sum 'Ba1 Os2 Cl1'
_cell_volume 86.42289051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.50913113 3.50913113 3.50913113 1
Cl Cl1 1 0.00000000 -0.00000000 0.00000000 1
Os Os2 1 5.26369670 5.26369670 5.26369670 1
Os Os3 1 1.75456557 1.75456557 1.75456557 1
[/CIF]
| BaClOs2 | Fm-3m | 225 | cubic | m-3m | 10,630.015125 | false |
[CIF]
data_TcSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17908239
_cell_length_b 5.17908239
_cell_length_c 4.26382536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.93331095
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcSb
_chemical_formula_sum 'Tc2 Sb2'
_cell_volume 79.54248735
_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
Sb Sb0 1 1.94291269 1.39190829 1.06595634 1
Sb Sb1 1 1.94291269 -1.39190829 3.19786902 1
Tc Tc2 1 1.94291269 4.16217991 1.06595634 1
Tc Tc3 1 1.94291269 -4.16217991 3.19786902 1
[/CIF]
| Sb2Tc2 | Cmcm | 63 | orthorhombic | mmm | 9,213.311225 | false |
[CIF]
data_Mg2GeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45269500
_cell_length_b 4.45269500
_cell_length_c 3.69368038
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2GeP
_chemical_formula_sum 'Mg2 Ge1 P1'
_cell_volume 73.23272732
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 2.22634750 2.22634750 0.00000000 1
Mg Mg1 1 2.22634750 0.00000000 1.84684019 1
Mg Mg2 1 0.00000000 2.22634750 1.84684019 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| GeMg2P | P4/mmm | 123 | tetragonal | 4/mmm | 3,451.646728 | false |
[CIF]
data_Na2TaBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15869569
_cell_length_b 3.15869569
_cell_length_c 10.68150567
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.36636839
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TaBr
_chemical_formula_sum 'Na2 Ta1 Br1'
_cell_volume 97.08030738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.94460795 1
Na Na1 1 1.71187056 0.00000000 0.24408907 1
Na Na2 1 0.00000000 0.00000000 7.80373276 1
Ta Ta3 1 1.71187056 0.00000000 5.02982873 1
[/CIF]
| BrNa2Ta | Cmm2 | 35 | orthorhombic | mm2 | 5,248.289495 | false |
[CIF]
data_CaCr3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78470605
_cell_length_b 4.78470605
_cell_length_c 4.78470605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCr3F
_chemical_formula_sum 'Ca1 Cr3 F1'
_cell_volume 109.53824683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.39235303 0.00000000 1
Cr Cr1 1 0.00000000 0.00000000 2.39235303 1
Cr Cr2 1 2.39235303 0.00000000 0.00000000 1
Ca Ca3 1 2.39235303 2.39235303 2.39235303 1
F F4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CaCr3F | Pm-3m | 221 | cubic | m-3m | 3,260.261615 | false |
[CIF]
data_Sr2Ni(NO2)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91128572
_cell_length_b 6.91128572
_cell_length_c 6.91128572
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ni(NO2)6
_chemical_formula_sum 'Sr2 Ni1 N6 O12'
_cell_volume 233.43262026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.03244000 4.88701700 4.88701700 1
N N1 1 4.88701700 4.88701700 7.74159400 1
N N2 1 4.88701700 2.03244000 4.88701700 1
N N3 1 7.74159400 4.88701700 4.88701700 1
N N4 1 4.88701700 7.74159400 4.88701700 1
N N5 1 4.88701700 4.88701700 2.03244000 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 1.88641999 3.00059701 4.88701700 1
O O8 1 3.00059701 1.88641999 4.88701700 1
O O9 1 3.00059701 0.00000000 3.00059701 1
O O10 1 0.00000000 3.00059701 3.00059701 1
O O11 1 1.88641999 0.00000000 1.88641999 1
O O12 1 0.00000000 1.88641999 1.88641999 1
O O13 1 1.88641999 1.88641999 0.00000000 1
O O14 1 4.88701700 1.88641999 3.00059701 1
O O15 1 1.88641999 4.88701700 3.00059701 1
O O16 1 3.00059701 3.00059701 0.00000000 1
O O17 1 4.88701700 3.00059701 1.88641999 1
O O18 1 3.00059701 4.88701700 1.88641999 1
Sr Sr19 1 2.44350850 2.44350850 2.44350850 1
Sr Sr20 1 7.33052550 7.33052550 7.33052550 1
[/CIF]
| N6NiO12Sr2 | Fm-3m | 225 | cubic | m-3m | 3,627.681208 | false |
[CIF]
data_HfRe2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86384891
_cell_length_b 4.86384891
_cell_length_c 2.86113057
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.31675955
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRe2Ni
_chemical_formula_sum 'Hf1 Re2 Ni1'
_cell_volume 62.15798162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 2.67331636 -0.00000000 0.00000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Re Re2 1 1.33665818 2.03164994 1.43056529 1
Re Re3 1 1.33665818 -2.03164994 1.43056529 1
[/CIF]
| HfNiRe2 | Cmmm | 65 | orthorhombic | mmm | 16,285.282616 | false |
[CIF]
data_CaMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95431256
_cell_length_b 4.95431256
_cell_length_c 4.12706875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMgCd2
_chemical_formula_sum 'Ca1 Mg1 Cd2'
_cell_volume 101.29978155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 2.47715628 2.47715628 0.00000000 1
Cd Cd1 1 2.47715628 0.00000000 2.06353438 1
Cd Cd2 1 0.00000000 2.47715628 2.06353438 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CaCd2Mg | P4/mmm | 123 | tetragonal | 4/mmm | 4,740.87026 | false |
[CIF]
data_Nb2BPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33273671
_cell_length_b 5.33273671
_cell_length_c 5.33273671
_cell_angle_alpha 149.93225614
_cell_angle_beta 130.52958433
_cell_angle_gamma 58.98421437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2BPd
_chemical_formula_sum 'Nb2 B1 Pd1'
_cell_volume 57.30760013
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 -0.00000000 6.86382250 1
Nb Nb1 1 -0.00000000 2.23135178 4.20138127 1
Nb Nb2 1 -0.00000000 0.00000000 2.37206831 1
Pd Pd3 1 0.00000000 2.23135178 0.48794624 1
[/CIF]
| BNb2Pd | Imm2 | 44 | orthorhombic | mm2 | 8,780.9645 | false |
[CIF]
data_BaFe2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64618943
_cell_length_b 5.64618943
_cell_length_c 5.64618943
_cell_angle_alpha 147.18765857
_cell_angle_beta 117.31534002
_cell_angle_gamma 72.58219271
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaFe2Re
_chemical_formula_sum 'Ba1 Fe2 Re1'
_cell_volume 85.25790087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 -0.00000000 -0.00000000 1
Fe Fe1 1 1.59473669 0.00000000 2.89984503 1
Fe Fe2 1 0.00000000 2.93686680 1.65109810 1
Re Re3 1 0.00000000 0.00000000 4.55094313 1
[/CIF]
| BaFe2Re | Immm | 71 | orthorhombic | mmm | 8,476.709459 | false |
[CIF]
data_CaPCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50026936
_cell_length_b 4.28144890
_cell_length_c 5.73436073
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPCl2
_chemical_formula_sum 'Ca1 P1 Cl2'
_cell_volume 85.93641670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.75013468 0.00000000 2.86718037 1
Cl Cl1 1 1.75013468 2.14072445 0.00000000 1
Cl Cl2 1 0.00000000 2.14072445 2.86718037 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| CaCl2P | Pmmm | 47 | orthorhombic | mmm | 2,743.032799 | false |
[CIF]
data_K2ReCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09700256
_cell_length_b 4.09700256
_cell_length_c 9.56910124
_cell_angle_alpha 101.35577615
_cell_angle_beta 101.35577615
_cell_angle_gamma 57.72527513
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ReCl
_chemical_formula_sum 'K2 Re1 Cl1'
_cell_volume 132.32820417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19958443 0.00000000 7.31565647 1
K K2 1 4.82514538 -0.00000000 2.00845882 1
Re Re3 1 2.51236490 0.00000000 4.66205764 1
[/CIF]
| ClK2Re | C2/m | 12 | monoclinic | 2/m | 3,762.792685 | false |
[CIF]
data_HfAlCdCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52846191
_cell_length_b 4.52846191
_cell_length_c 4.52846191
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlCdCo
_chemical_formula_sum 'Hf1 Al1 Cd1 Co1'
_cell_volume 65.66548551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.80315919 4.80315919 4.80315919 1
Hf Hf1 1 3.20210613 3.20210613 3.20210613 1
Co Co2 1 1.60105306 1.60105306 1.60105306 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Al8Cd8Co8Hf8 | F-43m | 216 | cubic | -43m | 9,528.860432 | false |
[CIF]
data_Cd2CoBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06819114
_cell_length_b 5.06819114
_cell_length_c 6.38996219
_cell_angle_alpha 106.96152688
_cell_angle_beta 106.96152688
_cell_angle_gamma 37.37952637
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2CoBr
_chemical_formula_sum 'Cd2 Co1 Br1'
_cell_volume 94.80257825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.06925416 0.00000000 4.27110824 1
Cd Cd1 1 0.08897968 0.00000000 0.44749235 1
Cd Cd2 1 7.04465462 0.00000000 1.91697521 1
Co Co3 1 4.38654876 0.00000000 2.48350316 1
[/CIF]
| BrCd2Co | Cm | 8 | monoclinic | m | 6,369.766639 | false |
[CIF]
data_Ba2CuAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46210390
_cell_length_b 5.46210390
_cell_length_c 5.46210390
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuAg
_chemical_formula_sum 'Ba2 Cu1 Ag1'
_cell_volume 115.22981753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 5.79343607 5.79343607 5.79343606 1
Ba Ba1 1 1.93114535 1.93114536 1.93114536 1
Ba Ba2 1 3.86229071 3.86229071 3.86229071 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgBa2Cu | F-43m | 216 | cubic | -43m | 6,428.142371 | false |
[CIF]
data_MgZrTiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61457232
_cell_length_b 4.61457232
_cell_length_c 4.61457232
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZrTiIr
_chemical_formula_sum 'Mg1 Zr1 Ti1 Ir1'
_cell_volume 69.48312975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.63149769 1.63149769 1.63149769 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 3.26299538 3.26299538 3.26299538 1
Zr Zr3 1 4.89449307 4.89449307 4.89449307 1
[/CIF]
| IrMgTiZr | F-43m | 216 | cubic | -43m | 8,498.599317 | false |
[CIF]
data_Co2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.61583914
_cell_length_b 2.61583914
_cell_length_c 7.02214943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2NiPt
_chemical_formula_sum 'Co2 Ni1 Pt1'
_cell_volume 48.04986069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16069360 1
Co Co1 1 1.30791957 1.30791957 1.71535381 1
Ni Ni2 1 0.00000000 0.00000000 3.36965221 1
Pt Pt3 1 1.30791957 1.30791957 5.28752453 1
[/CIF]
| Co2NiPt | P4mm | 99 | tetragonal | 4mm | 12,845.595767 | false |
[CIF]
data_VGa2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39691279
_cell_length_b 4.39691279
_cell_length_c 4.39691279
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGa2Pt
_chemical_formula_sum 'V1 Ga2 Pt1'
_cell_volume 60.10748507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.55454342 1.55454342 1.55454342 1
Ga Ga1 1 4.66363027 4.66363027 4.66363027 1
Pt Pt2 1 3.10908685 3.10908685 3.10908685 1
V V3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Ga2PtV | Fm-3m | 225 | cubic | m-3m | 10,649.110767 | false |
[CIF]
data_Hf2TcNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53843782
_cell_length_b 4.53843782
_cell_length_c 4.53843782
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TcNi
_chemical_formula_sum 'Hf2 Tc1 Ni1'
_cell_volume 66.10041281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.20916016 3.20916016 3.20916016 1
Hf Hf1 1 4.81374024 4.81374024 4.81374024 1
Ni Ni2 1 -0.00000000 -0.00000000 0.00000000 1
Tc Tc3 1 1.60458008 1.60458008 1.60458008 1
[/CIF]
| Hf2NiTc | F-43m | 216 | cubic | -43m | 12,926.992319 | false |
[CIF]
data_GaAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38432334
_cell_length_b 3.38432334
_cell_length_c 6.47914482
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAgSn
_chemical_formula_sum 'Ga1 Ag1 Sn1'
_cell_volume 64.26759050
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 -0.00000002 1.95394000 0.11637179 1
Ga Ga1 1 0.00000000 0.00000000 2.03804040 1
Sn Sn2 1 1.69216165 0.97697001 4.32473263 1
[/CIF]
| AgGaSn | P3m1 | 156 | trigonal | 3m | 7,655.798428 | false |
[CIF]
data_ZrV2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68973066
_cell_length_b 4.68973066
_cell_length_c 4.68973066
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrV2Bi
_chemical_formula_sum 'Zr1 V2 Bi1'
_cell_volume 72.93377699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.31614035 3.31614035 3.31614035 1
V V1 1 1.65807018 1.65807018 1.65807018 1
V V2 1 4.97421053 4.97421053 4.97421053 1
Zr Zr3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BiV2Zr | Fm-3m | 225 | cubic | m-3m | 9,154.631275 | false |
[CIF]
data_CoBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39211764
_cell_length_b 3.52029274
_cell_length_c 5.49289938
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoBr
_chemical_formula_sum 'Co2 Br2'
_cell_volume 84.92868261
_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
Br Br0 1 1.09802941 1.76014637 1.38267939 1
Br Br1 1 3.29408823 1.76014637 4.11021999 1
Co Co2 1 3.29408823 0.00000000 2.41462298 1
Co Co3 1 1.09802941 0.00000000 3.07827640 1
[/CIF]
| Br2Co2 | Pmma | 51 | orthorhombic | mmm | 5,429.133695 | false |
[CIF]
data_CaCrInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31240916
_cell_length_b 5.31240916
_cell_length_c 5.31240916
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrInPb
_chemical_formula_sum 'Ca1 Cr1 In1 Pb1'
_cell_volume 106.01310441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 5.63466081 5.63466081 5.63466081 1
In In2 1 1.87822027 1.87822027 1.87822027 1
Pb Pb3 1 3.75644054 3.75644054 3.75644054 1
[/CIF]
| CaCrInPb | F-43m | 216 | cubic | -43m | 6,486.142567 | false |
[CIF]
data_BaMgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48924268
_cell_length_b 6.97042625
_cell_length_c 6.97042625
_cell_angle_alpha 31.29730303
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMgAl2
_chemical_formula_sum 'Ba1 Mg1 Al2'
_cell_volume 113.30776174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.24462134 -0.00000000 2.46218426 1
Al Al1 1 0.00000000 0.00000000 3.89518655 1
Ba Ba2 1 2.24462134 -0.00000000 12.38165662 1
Mg Mg3 1 0.00000000 0.00000000 8.30680360 1
[/CIF]
| Al2BaMg | Amm2 | 38 | orthorhombic | mm2 | 3,159.602346 | false |
[CIF]
data_Li8TbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30715771
_cell_length_b 6.30715771
_cell_length_c 6.30715771
_cell_angle_alpha 53.15338701
_cell_angle_beta 53.15338701
_cell_angle_gamma 53.15338701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8TbO6
_chemical_formula_sum 'Li8 Tb1 O6'
_cell_volume 148.95706389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 -0.00000000 -0.00000000 5.72607665 1
Li Li2 1 -0.79197004 -1.73017425 8.81118730 1
Li Li3 1 1.89435988 0.17922095 8.81118730 1
Li Li4 1 -1.10238984 1.55095330 8.81118730 1
Li Li5 1 0.79197004 1.73017425 7.38979916 1
Li Li6 1 -1.89435988 -0.17922095 7.38979916 1
Li Li7 1 -0.00000000 0.00000000 10.47490980 1
Li Li8 1 1.10238984 -1.55095330 7.38979916 1
O O9 1 1.01259192 -1.55182490 9.41269753 1
O O10 1 1.85021575 0.10101787 6.78828893 1
O O11 1 -1.01259192 1.55182490 6.78828893 1
O O12 1 0.83762383 1.65284278 9.41269753 1
O O13 1 -1.85021575 -0.10101787 9.41269753 1
O O14 1 -0.83762383 -1.65284278 6.78828893 1
[/CIF]
| Li8O6Tb | R-3 | 148 | trigonal | -3 | 3,460.822292 | false |
[CIF]
data_MgOsPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79726317
_cell_length_b 4.63800508
_cell_length_c 4.77734543
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgOsPd2
_chemical_formula_sum 'Mg1 Os1 Pd2'
_cell_volume 61.97994574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Os Os1 1 1.39863158 0.00000000 2.38867271 1
Pd Pd2 1 1.39863158 2.31900254 0.00000000 1
Pd Pd3 1 0.00000000 2.31900254 2.38867271 1
[/CIF]
| MgOsPd2 | Pmmm | 47 | orthorhombic | mmm | 11,450.040414 | false |
[CIF]
data_BeZnAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45444539
_cell_length_b 5.45444539
_cell_length_c 5.45444539
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeZnAu4
_chemical_formula_sum 'Be1 Zn1 Au4'
_cell_volume 114.74579917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.89132895 2.89132895 4.82242169 1
Au Au1 1 2.89132895 4.82242169 2.89132895 1
Au Au2 1 4.82242169 2.89132895 2.89132895 1
Au Au3 1 4.82242169 4.82242169 4.82242169 1
Be Be4 1 0.00000000 0.00000000 0.00000000 1
Zn Zn5 1 1.92843766 1.92843766 1.92843766 1
[/CIF]
| Au4BeZn | F-43m | 216 | cubic | -43m | 12,478.13746 | false |
[CIF]
data_Li2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33100721
_cell_length_b 7.33100721
_cell_length_c 4.50964623
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.25685968
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Au
_chemical_formula_sum 'Li4 Au2'
_cell_volume 93.69841264
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 1 1.44546137 -1.63550534 3.38223467 1
Au Au1 1 1.44546137 1.63550534 1.12741156 1
Li Li2 1 1.44546137 -6.42227440 3.38223467 1
Li Li3 1 1.44546137 3.22297697 3.38223467 1
Li Li4 1 1.44546137 -3.22297697 1.12741156 1
Li Li5 1 1.44546137 6.42227440 1.12741156 1
[/CIF]
| Au2Li4 | Cmcm | 63 | orthorhombic | mmm | 7,473.387779 | false |
[CIF]
data_Na2VSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64758140
_cell_length_b 3.64758140
_cell_length_c 8.13609470
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2VSb
_chemical_formula_sum 'Na2 V1 Sb1'
_cell_volume 108.24951984
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.82379070 1.82379070 7.82622706 1
Na Na1 1 0.00000000 0.00000000 2.37225553 1
Sb Sb2 1 1.82379070 1.82379070 4.57900923 1
V V3 1 0.00000000 0.00000000 5.56274501 1
[/CIF]
| Na2SbV | P4mm | 99 | tetragonal | 4mm | 3,354.63889 | false |
[CIF]
data_MgCdGaMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65031511
_cell_length_b 4.65031511
_cell_length_c 4.65031511
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCdGaMo
_chemical_formula_sum 'Mg1 Cd1 Ga1 Mo1'
_cell_volume 71.11024074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.93240403 4.93240403 4.93240403 1
Ga Ga1 1 3.28826935 3.28826935 3.28826935 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 1.64413468 1.64413468 1.64413468 1
[/CIF]
| CdGaMgMo | F-43m | 216 | cubic | -43m | 7,061.505459 | false |
[CIF]
data_Be2BTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98446747
_cell_length_b 2.98446747
_cell_length_c 6.97252776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2BTe
_chemical_formula_sum 'Be2 B1 Te1'
_cell_volume 62.10462605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 6.56168906 1
Be Be1 1 1.49223374 1.49223374 6.35019905 1
Be Be2 1 0.00000000 0.00000000 1.46007200 1
Te Te3 1 1.49223374 1.49223374 3.05935929 1
[/CIF]
| BBe2Te | P4mm | 99 | tetragonal | 4mm | 4,182.732428 | false |
[CIF]
data_HfAgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05778090
_cell_length_b 5.05778090
_cell_length_c 5.05778090
_cell_angle_alpha 139.62565261
_cell_angle_beta 139.62565261
_cell_angle_gamma 58.42213515
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAgPd
_chemical_formula_sum 'Hf1 Ag1 Pd1'
_cell_volume 53.79334743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00279972 1
Hf Hf1 1 0.00000000 -0.00000000 2.87279255 1
Pd Pd2 1 0.00000000 0.00000000 5.95355142 1
[/CIF]
| AgHfPd | I4mm | 107 | tetragonal | 4mm | 12,124.613484 | false |
[CIF]
data_ReNi2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68035084
_cell_length_b 4.68035084
_cell_length_c 2.87039458
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.41108140
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReNi2Te
_chemical_formula_sum 'Re1 Ni2 Te1'
_cell_volume 58.53844859
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 1.31856285 1.93334244 1.43519729 1
Ni Ni1 1 1.31856285 -1.93334244 1.43519729 1
Re Re2 1 2.63712570 -0.00000000 0.00000000 1
Te Te3 1 -0.00000000 -0.00000000 0.00000000 1
[/CIF]
| Ni2ReTe | Cmmm | 65 | orthorhombic | mmm | 12,232.656892 | false |
[CIF]
data_LiInSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22810677
_cell_length_b 5.22810677
_cell_length_c 5.22810677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiInSb2
_chemical_formula_sum 'Li1 In1 Sb2'
_cell_volume 101.04581872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.69682975 3.69682975 3.69682975 1
Li Li1 1 0.00000000 -0.00000000 0.00000000 1
Sb Sb2 1 1.84841488 1.84841488 1.84841487 1
Sb Sb3 1 5.54524463 5.54524463 5.54524463 1
[/CIF]
| InLiSb2 | Fm-3m | 225 | cubic | m-3m | 6,002.821862 | false |
[CIF]
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60468331
_cell_length_b 3.60468331
_cell_length_c 3.60468331
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb
_chemical_formula_sum Yb1
_cell_volume 36.05615872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Yb | Im-3m | 229 | cubic | m-3m | 7,969.870831 | false |
[CIF]
data_BaNdFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96446900
_cell_length_b 3.96446900
_cell_length_c 7.51331200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNdFe2O5
_chemical_formula_sum 'Ba1 Nd1 Fe2 O5'
_cell_volume 118.08683329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.98223450 1.98223450 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 1.97945000 1
Fe Fe2 1 0.00000000 0.00000000 5.53386200 1
Nd Nd3 1 1.98223450 1.98223450 3.75665600 1
O O4 1 1.98223450 0.00000000 2.27919000 1
O O5 1 1.98223450 0.00000000 5.23412200 1
O O6 1 0.00000000 1.98223450 2.27919000 1
O O7 1 0.00000000 1.98223450 5.23412200 1
O O8 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BaFe2NdO5 | P4/mmm | 123 | tetragonal | 4/mmm | 6,654.933971 | false |
[CIF]
data_GeAsRu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13937207
_cell_length_b 5.13937207
_cell_length_c 5.13937207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeAsRu4
_chemical_formula_sum 'Ge1 As1 Ru4'
_cell_volume 95.98761072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 5.45112726 5.45112726 5.45112726 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 4.54152428 4.54152428 2.72664540 1
Ru Ru3 1 4.54152428 2.72664540 4.54152428 1
Ru Ru4 1 2.72664540 4.54152428 4.54152428 1
Ru Ru5 1 2.72664540 2.72664540 2.72664540 1
[/CIF]
| AsGeRu4 | F-43m | 216 | cubic | -43m | 9,546.591778 | false |
[CIF]
data_AlPd5I2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27717098
_cell_length_b 10.27717098
_cell_length_c 10.27717098
_cell_angle_alpha 157.08724874
_cell_angle_beta 157.08724874
_cell_angle_gamma 32.62709016
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPd5I2
_chemical_formula_sum 'Al1 Pd5 I2'
_cell_volume 164.39460045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
I I1 1 -0.00000000 0.00000000 13.47453441 1
I I2 1 0.00000000 0.00000000 6.25226741 1
Pd Pd3 1 0.00000000 -0.00000000 9.86340091 1
Pd Pd4 1 -0.00000000 2.04126992 1.75822884 1
Pd Pd5 1 2.04126992 -0.00000000 1.75822884 1
Pd Pd6 1 0.00000000 2.04126992 8.10517207 1
Pd Pd7 1 2.04126992 0.00000000 8.10517207 1
[/CIF]
| AlI2Pd5 | I4/mmm | 139 | tetragonal | 4/mmm | 8,210.953358 | false |
[CIF]
data_TiBeGaMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32711190
_cell_length_b 4.32711190
_cell_length_c 4.32711190
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBeGaMo
_chemical_formula_sum 'Ti1 Be1 Ga1 Mo1'
_cell_volume 57.29007386
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 1.52986508 1.52986508 1.52986509 1
Mo Mo2 1 3.05973017 3.05973017 3.05973017 1
Ti Ti3 1 4.58959525 4.58959525 4.58959526 1
[/CIF]
| BeGaMoTi | F-43m | 216 | cubic | -43m | 6,450.911529 | false |
[CIF]
data_MgZnNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34183086
_cell_length_b 4.34183086
_cell_length_c 4.34183086
_cell_angle_alpha 126.26649083
_cell_angle_beta 126.26649083
_cell_angle_gamma 79.45058511
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZnNi2
_chemical_formula_sum 'Mg1 Zn1 Ni2'
_cell_volume 51.42675040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.00000000 1.96214793 1.66968906 1
Ni Ni2 1 1.96214793 0.00000000 1.66968906 1
Zn Zn3 1 -0.00000000 -0.00000000 3.33937811 1
[/CIF]
| MgNi2Zn | I4/mmm | 139 | tetragonal | 4/mmm | 6,686.295805 | false |
[CIF]
data_YZn2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67477657
_cell_length_b 4.67477657
_cell_length_c 4.67477657
_cell_angle_alpha 122.08114286
_cell_angle_beta 122.08114286
_cell_angle_gamma 86.43163335
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn2Pt
_chemical_formula_sum 'Y1 Zn2 Pt1'
_cell_volume 69.81853608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.00000000 -0.00000000 3.40688193 1
Y Y1 1 0.00000000 -0.00000000 0.00000000 1
Zn Zn2 1 2.26348089 0.00000000 1.70344097 1
Zn Zn3 1 -0.00000000 2.26348089 1.70344097 1
[/CIF]
| PtYZn2 | I4/mmm | 139 | tetragonal | 4/mmm | 9,864.261949 | false |
[CIF]
data_NaFe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69054492
_cell_length_b 5.20489010
_cell_length_c 3.72547400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.28337364
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFe2Br
_chemical_formula_sum 'Na1 Fe2 Br1'
_cell_volume 71.56131039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.83605977 0.00000000 1.86271422 1
Fe Fe1 1 0.90164896 2.60244505 1.32521112 1
Fe Fe2 1 2.77047057 2.60244505 2.40021732 1
Na Na3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| BrFe2Na | P2/m | 10 | monoclinic | 2/m | 4,979.293001 | false |
[CIF]
data_TlFeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26431868
_cell_length_b 5.26431868
_cell_length_c 5.26431868
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlFeBr2
_chemical_formula_sum 'Tl1 Fe1 Br2'
_cell_volume 103.16004397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.72243544 3.72243544 3.72243544 1
Br Br1 1 1.86121772 1.86121772 1.86121772 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 5.58365316 5.58365316 5.58365316 1
[/CIF]
| Br2FeTl | F-43m | 216 | cubic | -43m | 6,761.209657 | false |
[CIF]
data_CaCrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58514015
_cell_length_b 4.58514015
_cell_length_c 4.58514015
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrRh
_chemical_formula_sum 'Ca1 Cr1 Rh1'
_cell_volume 68.16208175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 4.86327554 4.86327553 4.86327553 1
Rh Rh2 1 1.62109184 1.62109185 1.62109185 1
[/CIF]
| CaCrRh | F-43m | 216 | cubic | -43m | 4,750.019875 | false |
[CIF]
data_SrRhSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97296692
_cell_length_b 5.97296692
_cell_length_c 5.97296692
_cell_angle_alpha 139.68280436
_cell_angle_beta 139.68280436
_cell_angle_gamma 58.33523300
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrRhSe2
_chemical_formula_sum 'Sr1 Rh1 Se2'
_cell_volume 88.39418997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh0 1 -0.00000000 2.05840356 2.60779042 1
Se Se1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 2.05840356 0.00000000 2.60779042 1
Sr Sr3 1 0.00000000 0.00000000 5.21558083 1
[/CIF]
| RhSe2Sr | I-4m2 | 119 | tetragonal | -42m | 6,545.762403 | false |
[CIF]
data_MnGePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95597289
_cell_length_b 3.95597289
_cell_length_c 3.87437358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGePt2
_chemical_formula_sum 'Mn1 Ge1 Pt2'
_cell_volume 60.63286754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 1.97798644 1.97798644 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.00000000 1.97798644 1.93718679 1
Pt Pt3 1 1.97798644 0.00000000 1.93718679 1
[/CIF]
| GeMnPt2 | P4/mmm | 123 | tetragonal | 4/mmm | 14,179.822554 | false |
[CIF]
data_Ca2NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77030729
_cell_length_b 8.77030729
_cell_length_c 8.77030729
_cell_angle_alpha 21.76211206
_cell_angle_beta 21.76211206
_cell_angle_gamma 21.76211206
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NiIr
_chemical_formula_sum 'Ca2 Ni1 Ir1'
_cell_volume 81.27072820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.44929560 1
Ca Ca1 1 0.00000000 -0.00000000 19.22897076 1
Ir Ir2 1 -0.00000000 0.00000000 12.83913318 1
Ni Ni3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| Ca2IrNi | R-3m | 166 | trigonal | -3m | 6,764.412023 | false |
[CIF]
data_Mn2SiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69478705
_cell_length_b 8.69478705
_cell_length_c 8.69478705
_cell_angle_alpha 18.31388193
_cell_angle_beta 18.31388193
_cell_angle_gamma 18.31388193
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2SiAg
_chemical_formula_sum 'Mn2 Si1 Ag1'
_cell_volume 56.68435487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12.82009145 1
Mn Mn1 1 0.00000000 0.00000000 6.61826144 1
Mn Mn2 1 0.00000000 -0.00000000 19.02192145 1
Si Si3 1 -0.00000000 -0.00000000 -0.00000000 1
[/CIF]
| AgMn2Si | R-3m | 166 | trigonal | -3m | 7,201.457453 | false |
[CIF]
data_B6PPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13888288
_cell_length_b 11.45562801
_cell_length_c 4.31258144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B6PPb2
_chemical_formula_sum 'B24 P4 Pb8'
_cell_volume 451.49123523
_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 0.50231513 10.70437377 0.00000000 1
B B1 1 8.63656775 0.75125424 0.00000000 1
B B2 1 4.06712631 4.97655976 0.00000000 1
B B3 1 5.07175657 6.47906825 0.00000000 1
B B4 1 2.33653544 10.49451697 0.00000000 1
B B5 1 6.80234744 0.96111104 0.00000000 1
B B6 1 2.23290600 4.76670297 0.00000000 1
B B7 1 6.90597688 6.68892504 0.00000000 1
B B8 1 2.71716462 8.71085759 0.00000000 1
B B9 1 6.42171826 2.74477042 0.00000000 1
B B10 1 1.85227682 2.98304359 0.00000000 1
B B11 1 7.28660606 8.47258442 0.00000000 1
B B12 1 1.19736008 7.80824243 0.00000000 1
B B13 1 7.94152280 3.64738558 0.00000000 1
B B14 1 3.37208136 2.08042842 0.00000000 1
B B15 1 5.76680152 9.37519959 0.00000000 1
B B16 1 4.43255340 8.20252785 0.00000000 1
B B17 1 4.70632948 3.25310016 0.00000000 1
B B18 1 0.13688804 2.47471384 0.00000000 1
B B19 1 9.00199484 8.98091417 0.00000000 1
B B20 1 0.91696032 6.02022452 0.00000000 1
B B21 1 8.22192256 5.43540349 0.00000000 1
B B22 1 3.65248112 0.29241052 0.00000000 1
B B23 1 5.48640176 11.16321749 0.00000000 1
P P24 1 1.02438917 9.84049100 2.15629072 1
P P25 1 8.11449371 1.61513701 2.15629072 1
P P26 1 3.54505227 4.11267699 2.15629072 1
P P27 1 5.59383061 7.34295102 2.15629072 1
Pb Pb28 1 7.31008083 10.31509308 2.15629072 1
Pb Pb29 1 1.82880205 1.14053493 2.15629072 1
Pb Pb30 1 6.39824349 4.58727908 2.15629072 1
Pb Pb31 1 2.74063939 6.86834893 2.15629072 1
Pb Pb32 1 4.01303774 9.92225222 2.15629072 1
Pb Pb33 1 5.12584514 1.53337579 2.15629072 1
Pb Pb34 1 0.55640370 4.19443822 2.15629072 1
Pb Pb35 1 8.58247918 7.26118979 2.15629072 1
[/CIF]
| B24P4Pb8 | Pbam | 55 | orthorhombic | mmm | 7,506.440808 | false |
[CIF]
data_Tl2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34882626
_cell_length_b 3.34882626
_cell_length_c 7.66727358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2NiPt
_chemical_formula_sum 'Tl2 Ni1 Pt1'
_cell_volume 85.98569243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4.33098208 1
Pt Pt1 1 1.67441313 1.67441313 5.21950063 1
Tl Tl2 1 0.00000000 0.00000000 7.26706712 1
Tl Tl3 1 1.67441313 1.67441313 2.35063419 1
[/CIF]
| NiPtTl2 | P4mm | 99 | tetragonal | 4mm | 12,794.921623 | false |
[CIF]
data_LiAg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60953300
_cell_length_b 5.48718000
_cell_length_c 16.08450163
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.81268203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg2F6
_chemical_formula_sum 'Li4 Ag8 F24'
_cell_volume 493.99353623
_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
Li Li0 1 4.12329985 0.20741540 9.10632410 1
Li Li1 1 4.65806735 2.53617460 1.08187260 1
Li Li2 1 -0.11806935 2.95100540 14.96703040 1
Li Li3 1 0.41669815 5.27976460 6.94257890 1
Ag Ag4 1 3.45603763 2.82144211 11.95733147 1
Ag Ag5 1 2.94439387 5.33218911 14.81450163 1
Ag Ag6 1 3.99080513 5.40932789 3.93287997 1
Ag Ag7 1 3.47916137 2.89858089 6.79005013 1
Ag Ag8 1 1.06083663 2.58859911 9.25885287 1
Ag Ag9 1 0.54919287 0.07785211 12.11602303 1
Ag Ag10 1 1.59560413 0.15499089 1.23440137 1
Ag Ag11 1 1.08396037 2.66573789 4.09157153 1
F F12 1 4.83782801 1.93963582 10.80482765 1
F F13 1 5.37259551 0.80395418 2.78037615 1
F F14 1 4.28153961 1.95660218 13.55970210 1
F F15 1 4.10034281 4.04301458 15.95155035 1
F F16 1 4.81630711 0.78698782 5.53525060 1
F F17 1 4.63511031 4.18775542 7.92709885 1
F F18 1 2.84409570 1.42969024 8.37073868 1
F F19 1 2.53643125 3.68294034 10.38280570 1
F F20 1 3.37886320 1.31389976 0.34628718 1
F F21 1 2.10312939 3.70314414 13.11010813 1
F F22 1 3.07119875 4.54782966 2.35835420 1
F F23 1 1.90210111 0.95955414 10.96324637 1
F F24 1 2.63789689 4.52762586 5.08565663 1
F F25 1 1.46879925 0.93935034 13.69054880 1
F F26 1 2.43686861 1.78403586 2.93879487 1
F F27 1 1.16113480 4.17328024 15.70261582 1
F F28 1 2.00356675 1.80423966 5.66609730 1
F F29 1 1.69590230 4.05748976 7.67816432 1
F F30 1 -0.09511231 1.29942458 8.12180415 1
F F31 1 -0.27630911 4.70019218 10.51365240 1
F F32 1 0.43965519 1.44416542 0.09735265 1
F F33 1 0.25845839 3.53057782 2.48920090 1
F F34 1 -0.83259751 4.68322582 13.26852685 1
F F35 1 -0.29783001 3.54754418 5.24407535 1
[/CIF]
| Ag8F24Li4 | P2_1/c | 14 | monoclinic | 2/m | 4,526.780415 | false |
[CIF]
data_Ca2TcCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41541797
_cell_length_b 3.29068285
_cell_length_c 8.17784676
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.76313218
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TcCl
_chemical_formula_sum 'Ca2 Tc1 Cl1'
_cell_volume 91.59387253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.36954390 1.64534143 5.99620706 1
Ca Ca1 1 1.36681333 1.64534143 2.15339747 1
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 -0.33953037 0.00000000 4.07480227 1
[/CIF]
| Ca2ClTc | P2/m | 10 | monoclinic | 2/m | 3,889.025108 | false |
[CIF]
data_CaTeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95597393
_cell_length_b 4.95597393
_cell_length_c 4.65301752
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTeBr2
_chemical_formula_sum 'Ca1 Te1 Br2'
_cell_volume 114.28591617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.47798696 0.00000000 2.32650876 1
Br Br1 1 0.00000000 2.47798696 2.32650876 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 2.47798696 2.47798696 0.00000000 1
[/CIF]
| Br2CaTe | P4/mmm | 123 | tetragonal | 4/mmm | 4,758.270441 | false |
[CIF]
data_Mg4SiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55963073
_cell_length_b 5.55963073
_cell_length_c 5.55963073
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4SiP
_chemical_formula_sum 'Mg4 Si1 P1'
_cell_volume 121.51302776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 4.91331314 4.91331314 2.94919204 1
Mg Mg1 1 4.91331314 2.94919204 4.91331314 1
Mg Mg2 1 2.94919204 4.91331314 4.91331314 1
Mg Mg3 1 2.94919204 2.94919204 2.94919204 1
P P4 1 5.89687889 5.89687889 5.89687888 1
Si Si5 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Mg4PSi | F-43m | 216 | cubic | -43m | 2,135.637838 | false |
[CIF]
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41602637
_cell_length_b 3.41602637
_cell_length_c 3.41602637
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te1
_cell_volume 28.18698636
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Te | Fm-3m | 225 | cubic | m-3m | 7,517.113826 | false |
[CIF]
data_Ba3BP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98134978
_cell_length_b 7.98134978
_cell_length_c 7.42198100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BP
_chemical_formula_sum 'Ba6 B2 P2'
_cell_volume 409.45215216
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 3.99067489 2.30401722 5.56648575 1
B B1 1 -0.00000000 4.60803444 1.85549525 1
Ba Ba2 1 3.99067489 4.53030126 1.85549525 1
Ba Ba3 1 2.06265636 1.19087520 1.85549525 1
Ba Ba4 1 5.91869342 1.19087520 1.85549525 1
Ba Ba5 1 0.00000000 2.38175041 5.56648575 1
Ba Ba6 1 1.92801853 5.72117646 5.56648575 1
Ba Ba7 1 -1.92801853 5.72117646 5.56648575 1
P P8 1 0.00000000 0.00000000 0.00000000 1
P P9 1 0.00000000 0.00000000 3.71099050 1
[/CIF]
| B2Ba6P2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 3,680.507091 | false |
[CIF]
data_TaRe3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79855628
_cell_length_b 4.79855628
_cell_length_c 4.79855628
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRe3Hg
_chemical_formula_sum 'Ta1 Re3 Hg1'
_cell_volume 110.49224008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 2.39927814 0.00000000 1
Re Re1 1 0.00000000 0.00000000 2.39927814 1
Re Re2 1 2.39927814 0.00000000 0.00000000 1
Hg Hg3 1 2.39927814 2.39927814 2.39927814 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| HgRe3Ta | Pm-3m | 221 | cubic | m-3m | 14,129.232495 | false |
[CIF]
data_Mg2FePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97985630
_cell_length_b 2.97985630
_cell_length_c 7.05978143
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2FePd
_chemical_formula_sum 'Mg2 Fe1 Pd1'
_cell_volume 62.68763679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 1.48992815 1.48992815 1.78210910 1
Mg Mg2 1 1.48992815 1.48992815 5.27767233 1
Pd Pd3 1 0.00000000 0.00000000 3.52989072 1
[/CIF]
| FeMg2Pd | P4/mmm | 123 | tetragonal | 4/mmm | 5,585.888918 | false |
[CIF]
data_SiMo2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00657242
_cell_length_b 5.00657242
_cell_length_c 5.00657242
_cell_angle_alpha 136.71995027
_cell_angle_beta 136.71995027
_cell_angle_gamma 62.86922301
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiMo2Os
_chemical_formula_sum 'Si1 Mo2 Os1'
_cell_volume 58.24667599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 1.84629360 0.00000000 2.13589368 1
Mo Mo1 1 -0.00000000 1.84629360 2.13589368 1
Os Os2 1 0.00000000 -0.00000000 4.27178736 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| Mo2OsSi | I4/mmm | 139 | tetragonal | 4/mmm | 11,695.295271 | false |
[CIF]
data_Nb2AgP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03552886
_cell_length_b 3.03552886
_cell_length_c 7.17925174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2AgP
_chemical_formula_sum 'Nb2 Ag1 P1'
_cell_volume 66.15275181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.58962587 1
Nb Nb1 1 1.51776443 1.51776443 5.69680934 1
Nb Nb2 1 1.51776443 1.51776443 1.48244240 1
P P3 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AgNb2P | P4/mmm | 123 | tetragonal | 4/mmm | 8,149.348807 | false |
[CIF]
data_BaSn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75197000
_cell_length_b 10.82900700
_cell_length_c 11.64012600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSn2S5
_chemical_formula_sum 'Ba4 Sn8 S20'
_cell_volume 851.09261054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 5.06397750 2.70725175 9.33394932 1
Ba Ba1 1 1.68799250 8.12175525 8.12623968 1
Ba Ba2 1 1.68799250 8.12175525 2.30617668 1
Ba Ba3 1 5.06397750 2.70725175 3.51388632 1
Sn Sn4 1 5.03948135 6.05711843 6.13755908 1
Sn Sn5 1 5.08847365 10.18639207 6.13755908 1
Sn Sn6 1 1.66349635 4.77188857 11.32262992 1
Sn Sn7 1 1.71248865 0.64261493 11.32262992 1
Sn Sn8 1 1.71248865 4.77188857 5.50256692 1
Sn Sn9 1 1.66349635 0.64261493 5.50256692 1
Sn Sn10 1 5.08847365 6.05711843 0.31749608 1
Sn Sn11 1 5.03948135 10.18639207 0.31749608 1
S S12 1 3.85805540 1.45624155 6.56844162 1
S S13 1 6.26989960 3.95826195 6.56844162 1
S S14 1 0.48207040 9.37276545 10.89174738 1
S S15 1 2.89391460 6.87074505 10.89174738 1
S S16 1 2.89391460 9.37276545 5.07168438 1
S S17 1 0.48207040 6.87074505 5.07168438 1
S S18 1 6.26989960 1.45624155 0.74837862 1
S S19 1 3.85805540 3.95826195 0.74837862 1
S S20 1 3.71072742 10.52376978 9.91482652 1
S S21 1 6.41722758 5.71974072 9.91482652 1
S S22 1 0.33474242 0.30523722 7.54536248 1
S S23 1 3.04124258 5.10926628 7.54536248 1
S S24 1 3.04124258 0.30523722 1.72529948 1
S S25 1 0.33474242 5.10926628 1.72529948 1
S S26 1 6.41722758 10.52376978 4.09476352 1
S S27 1 3.71072742 5.71974072 4.09476352 1
S S28 1 1.68799250 2.70725175 9.86069994 1
S S29 1 5.06397750 8.12175525 7.59948906 1
S S30 1 5.06397750 8.12175525 1.77942606 1
S S31 1 1.68799250 2.70725175 4.04063694 1
[/CIF]
| Ba4S20Sn8 | Pccn | 56 | orthorhombic | mmm | 4,175.846193 | false |
[CIF]
data_FePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25400343
_cell_length_b 3.25400343
_cell_length_c 3.27972013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.22454366
_symmetry_Int_Tables_number 1
_chemical_formula_structural FePb
_chemical_formula_sum 'Fe1 Pb1'
_cell_volume 34.63308820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 2.21455744 0.00000000 1.63986006 1
[/CIF]
| FePb | Cmmm | 65 | orthorhombic | mmm | 12,612.11522 | false |
[CIF]
data_AlH3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65094530
_cell_length_b 3.65094530
_cell_length_c 3.65094530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlH3Au
_chemical_formula_sum 'Al1 H3 Au1'
_cell_volume 48.66491606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.00000000 1.82547265 0.00000000 1
H H1 1 0.00000000 0.00000000 1.82547265 1
H H2 1 1.82547265 0.00000000 0.00000000 1
Au Au3 1 1.82547265 1.82547265 1.82547265 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| AlAuH3 | Pm-3m | 221 | cubic | m-3m | 7,744.711864 | false |
[CIF]
data_BaCuAgRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99115114
_cell_length_b 4.99115114
_cell_length_c 4.99115114
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuAgRu
_chemical_formula_sum 'Ba1 Cu1 Ag1 Ru1'
_cell_volume 87.91989623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3.52927682 3.52927682 3.52927682 1
Ba Ba1 1 1.76463841 1.76463841 1.76463841 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 5.29391523 5.29391523 5.29391523 1
[/CIF]
| AgBaCuRu | F-43m | 216 | cubic | -43m | 7,740.085426 | false |
[CIF]
data_LiTc2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70000766
_cell_length_b 3.91866635
_cell_length_c 5.18113616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTc2Ru
_chemical_formula_sum 'Li1 Tc2 Ru1'
_cell_volume 54.81864412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 2.61474984 1
Ru Ru1 1 1.35000383 1.95933318 3.79877484 1
Tc Tc2 1 0.00000000 0.00000000 0.00423206 1
Tc Tc3 1 1.35000383 1.95933318 1.35394751 1
[/CIF]
| LiRuTc2 | Pmm2 | 25 | orthorhombic | mm2 | 9,263.850125 | false |
[CIF]
data_CsAc2Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43414692
_cell_length_b 6.43414692
_cell_length_c 6.43414692
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAc2Nd
_chemical_formula_sum 'Cs1 Ac2 Nd1'
_cell_volume 188.34666006
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.27481446 2.27481446 2.27481446 1
Ac Ac1 1 6.82444338 6.82444338 6.82444338 1
Cs Cs2 1 0.00000000 0.00000000 0.00000000 1
Nd Nd3 1 4.54962892 4.54962892 4.54962892 1
[/CIF]
| Ac2CsNd | Fm-3m | 225 | cubic | m-3m | 6,446.086737 | false |
[CIF]
data_LiRe2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99520175
_cell_length_b 4.18429772
_cell_length_c 4.49275366
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiRe2Rh
_chemical_formula_sum 'Li1 Re2 Rh1'
_cell_volume 56.30685430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 2.09214886 2.24637683 1
Re Re2 1 1.49760088 0.00000000 2.24637683 1
Rh Rh3 1 1.49760088 2.09214886 0.00000000 1
[/CIF]
| LiRe2Rh | Pmmm | 47 | orthorhombic | mmm | 14,222.289818 | false |
[CIF]
data_ZnFeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75763925
_cell_length_b 4.75763925
_cell_length_c 3.22277370
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeSn2
_chemical_formula_sum 'Zn1 Fe1 Sn2'
_cell_volume 72.94790548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.00000000 2.37881962 1.61138685 1
Sn Sn2 1 2.37881962 0.00000000 1.61138685 1
Zn Zn3 1 2.37881962 2.37881962 0.00000000 1
[/CIF]
| FeSn2Zn | P4/mmm | 123 | tetragonal | 4/mmm | 8,164.023242 | false |
[CIF]
data_Zn2AsOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91151948
_cell_length_b 4.92708935
_cell_length_c 4.39926638
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.46805032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2AsOs
_chemical_formula_sum 'Zn2 As1 Os1'
_cell_volume 62.57354752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Os Os1 1 1.16986612 0.00000000 2.18097478 1
Zn Zn2 1 1.77091903 2.46354468 3.25200622 1
Zn Zn3 1 0.56881321 2.46354468 1.10994334 1
[/CIF]
| AsOsZn2 | P2/m | 10 | monoclinic | 2/m | 10,506.463271 | false |
[CIF]
data_CdHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86750925
_cell_length_b 5.86750925
_cell_length_c 5.86750925
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHgSe4
_chemical_formula_sum 'Cd1 Hg1 Se4'
_cell_volume 142.83885202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 2.07447779 2.07447779 2.07447779 1
Se Se2 1 5.18602373 3.11188743 3.11188743 1
Se Se3 1 3.11188743 3.11188743 5.18602373 1
Se Se4 1 3.11188743 5.18602373 3.11188743 1
Se Se5 1 5.18602373 5.18602373 5.18602373 1
[/CIF]
| CdHgSe4 | F-43m | 216 | cubic | -43m | 7,310.441329 | false |
[CIF]
data_LaVFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49071526
_cell_length_b 4.49071526
_cell_length_c 4.49071526
_cell_angle_alpha 120.91884581
_cell_angle_beta 120.91884581
_cell_angle_gamma 88.41574627
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaVFe2
_chemical_formula_sum 'La1 V1 Fe2'
_cell_volume 63.12152977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 2.21410147 0.00000000 1.60950558 1
Fe Fe1 1 0.00000000 2.21410147 1.60950558 1
La La2 1 0.00000000 -0.00000000 3.21901117 1
V V3 1 0.00000000 0.00000000 -0.00000000 1
[/CIF]
| Fe2LaV | I4/mmm | 139 | tetragonal | 4/mmm | 7,932.537766 | false |
[CIF]
data_FeNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33956714
_cell_length_b 4.33956714
_cell_length_c 2.62635822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.77225568
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNi2Ge
_chemical_formula_sum 'Fe1 Ni2 Ge1'
_cell_volume 46.24419706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 -0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 2.46506083 0.00000000 0.00000000 1
Ni Ni2 1 1.23253042 -1.78572941 1.31317911 1
Ni Ni3 1 1.23253041 1.78572941 1.31317911 1
[/CIF]
| FeGeNi2 | Cmmm | 65 | orthorhombic | mmm | 8,828.777559 | false |
[CIF]
data_AlVSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28496064
_cell_length_b 4.28496064
_cell_length_c 7.42605801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVSi2
_chemical_formula_sum 'Al2 V2 Si4'
_cell_volume 118.08171271
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 -0.00000000 2.47392318 1.85651450 1
Al Al1 1 2.14248032 1.23696159 5.56954351 1
Si Si2 1 -0.00000000 2.47392318 4.32405791 1
Si Si3 1 2.14248032 1.23696159 0.61102890 1
Si Si4 1 2.14248032 1.23696159 3.10200010 1
Si Si5 1 -0.00000000 2.47392318 6.81502911 1
V V6 1 0.00000000 0.00000000 0.00000000 1
V V7 1 0.00000000 0.00000000 3.71302901 1
[/CIF]
| Al2Si4V2 | P6_3/mmc | 194 | hexagonal | 6/mmm | 3,771.053156 | false |
[CIF]
data_MgAgPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43132837
_cell_length_b 6.43132837
_cell_length_c 6.43132837
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgPb4
_chemical_formula_sum 'Mg1 Ag1 Pb4'
_cell_volume 188.09924587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6.82145385 6.82145385 6.82145385 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Pb Pb2 1 5.68442418 5.68442418 3.41084762 1
Pb Pb3 1 5.68442418 3.41084762 5.68442418 1
Pb Pb4 1 3.41084762 5.68442418 5.68442418 1
Pb Pb5 1 3.41084762 3.41084762 3.41084762 1
[/CIF]
| AgMgPb4 | F-43m | 216 | cubic | -43m | 8,483.465913 | false |
[CIF]
data_VPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47225217
_cell_length_b 4.47225217
_cell_length_c 4.47225217
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VPdPb
_chemical_formula_sum 'V1 Pd1 Pb1'
_cell_volume 63.25048412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.58117992 1.58117992 1.58117992 1
Pd Pd1 1 4.74353976 4.74353976 4.74353976 1
V V2 1 0.00000000 0.00000000 0.00000000 1
[/CIF]
| PbPdV | F-43m | 216 | cubic | -43m | 9,570.972007 | false |
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