composition
stringlengths 1
23
| atom_sequences
stringlengths 1
735
| cif_symmetrized
stringlengths 668
7.47k
| cif_p1
stringlengths 600
13.6k
| zmatrix
stringlengths 1
8.55k
| atom_sequences_plusplus
stringlengths 23
762
| slices
stringlengths 14
13.4k
| crystal_text_llm
stringlengths 37
6.28k
| mbid
stringlengths 16
16
| local_env
stringlengths 14
7.14k
⌀ |
---|---|---|---|---|---|---|---|---|---|
AsCsRb | Cs Rb As | data_CsRbAs
_symmetry_space_group_name_H-M F-43m
_cell_length_a 8.55
_cell_length_b 8.55
_cell_length_c 8.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 216
_chemical_formula_structural CsRbAs
_chemical_formula_sum 'Cs4 Rb4 As4'
_cell_volume 624.45
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 4 0.0 0.0 0.5 1.0
Rb Rb1 4 0.0 0.0 0.0 1.0
As As2 4 0.25 0.25 0.75 1.0
| data_CsRbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03
_cell_length_b 6.06
_cell_length_c 6.05
_cell_angle_alpha 59.84
_cell_angle_beta 60.26
_cell_angle_gamma 59.92
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbAs
_chemical_formula_sum 'Cs1 Rb1 As1'
_cell_volume 156.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25 0.25 0.25 1.0
Rb Rb1 1 0.75 0.75 0.75 1.0
As As2 1 0.0 1.0 1.0 1.0
| Cs
Rb 1 7.4
As 2 3.7 1 71 | Cs Rb As 6.03 6.06 6.05 59 60 59 | Cs Rb As 0 2 o - - 0 2 o - o 0 2 + - - 0 2 o o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 1 2 + - o 1 2 o o o 1 2 + o - 1 2 + o o | 6.0 6.1 6.0
59 60 59
Cs
0.25 0.25 0.25
Rb
0.75 0.75 0.75
As
0.00 1.00 1.00 | mb-mp-gap-000003 | P1
Rb (1a) [Cs][As]([Cs])[Cs].[Cs][As][Cs].[As][Rb].[As][Cs]
As (1a) [Rb][As]([Cs])[Rb].[Rb][Cs].[Rb].[Cs].[Cs]
Cs (1a) [Rb][As]([Rb])[Rb].[Rb][As][Rb].[As][Rb].[As][Cs] |
SiSn | Si Sn | data_SiSn
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.07
_cell_length_b 6.07
_cell_length_c 6.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 216
_chemical_formula_structural SiSn
_chemical_formula_sum 'Si4 Sn4'
_cell_volume 223.57
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 4 0.0 0.0 0.0 1.0
Sn Sn1 4 0.25 0.25 0.25 1.0
| data_SiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29
_cell_length_b 4.29
_cell_length_c 4.29
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSn
_chemical_formula_sum 'Si1 Sn1'
_cell_volume 55.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.0 0.0 0.0 1.0
Sn Sn1 1 0.75 0.75 0.75 1.0
| Si
Sn 1 7.9 | Si Sn 4.29 4.29 4.29 60 60 60 | Si Sn 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - | 4.3 4.3 4.3
59 59 59
Si
0.00 0.00 0.00
Sn
0.75 0.75 0.75 | mb-mp-gap-000004 | F-43m
Si (1a) [Sn][Si]([Sn])([Sn])[Sn]
Sn (1c) [Si][Sn]([Si])([Si])[Si] |
CdCoMg6 | Mg Mg Mg Mg Mg Mg Cd Co | data_Mg6CdCo
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.9
_cell_length_b 6.16
_cell_length_c 10.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg6CdCo
_chemical_formula_sum 'Mg12 Cd2 Co2'
_cell_volume 318.19
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_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 4 0.0 0.25 0.42 1.0
Mg Mg1 4 0.5 0.24 0.09 1.0
Mg Mg2 2 0.0 0.0 0.67 1.0
Mg Mg3 2 0.5 0.0 0.83 1.0
Cd Cd4 2 0.5 0.0 0.33 1.0
Co Co5 2 0.0 0.0 0.15 1.0
| data_Mg6CdCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11
_cell_length_b 6.11
_cell_length_c 4.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.48
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdCo
_chemical_formula_sum 'Mg6 Cd1 Co1'
_cell_volume 159.09
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17 0.83 0.25 1.0
Mg Mg1 1 0.67 0.33 0.25 1.0
Mg Mg2 1 0.67 0.83 0.25 1.0
Mg Mg3 1 0.33 0.64 0.75 1.0
Mg Mg4 1 0.86 0.17 0.75 1.0
Mg Mg5 1 0.83 0.67 0.75 1.0
Cd Cd6 1 0.33 0.17 0.75 1.0
Co Co7 1 0.15 0.35 0.25 1.0
| Mg
Mg 1 5.3
Mg 1 3.1 2 30
Mg 3 3.0 1 60 2 -68
Mg 2 3.1 4 92 3 132
Mg 3 3.0 2 60 4 56
Cd 4 2.9 2 46 6 -92
Co 4 2.9 1 59 7 -2 | Mg Mg Mg Mg Mg Mg Cd Co 6.11 6.11 4.9 90 90 119 | Mg Mg Mg Mg Mg Mg Cd Co 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 6 o + - 0 6 o + o 0 7 o + o 0 7 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 6 o o - 1 6 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 7 o o o 2 7 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 - o o 3 4 o + o 3 6 o + o 3 6 o o o 3 5 - o o 3 5 o o o 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 o o o 5 6 + + o 6 7 o o o 6 7 o o + | 6.1 6.1 4.9
90 90 119
Mg
0.17 0.83 0.25
Mg
0.67 0.33 0.25
Mg
0.67 0.83 0.25
Mg
0.33 0.64 0.75
Mg
0.86 0.17 0.75
Mg
0.83 0.67 0.75
Cd
0.33 0.17 0.75
Co
0.15 0.35 0.25 | mb-mp-gap-000011 | Amm2
Co (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg]
Cd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co]
Mg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg]
Mg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]1)[Mg][Mg][Mg]2.[Cd]1[Mg][Cd][Co]1
Mg (2e) [Mg]1[Mg][Co][Cd]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd] |
Mg6NiY | Y Mg Mg Mg Mg Mg Mg Ni | data_YMg6Ni
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.92
_cell_length_b 5.91
_cell_length_c 12.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural YMg6Ni
_chemical_formula_sum 'Y2 Mg12 Ni2'
_cell_volume 353.84
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 2 0.5 0.0 0.19 1.0
Mg Mg1 4 0.0 0.24 0.58 1.0
Mg Mg2 4 0.5 0.25 0.44 1.0
Mg Mg3 2 0.0 0.0 0.35 1.0
Mg Mg4 2 0.0 0.0 0.8 1.0
Ni Ni5 2 0.5 0.0 0.63 1.0
| data_YMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77
_cell_length_b 5.91
_cell_length_c 4.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 115.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg6Ni
_chemical_formula_sum 'Y1 Mg6 Ni1'
_cell_volume 176.92
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.12 0.31 0.25 1.0
Mg Mg1 1 0.62 0.31 0.25 1.0
Mg Mg2 1 0.62 0.81 0.25 1.0
Mg Mg3 1 0.34 0.16 0.75 1.0
Mg Mg4 1 0.34 0.68 0.75 1.0
Mg Mg5 1 0.81 0.15 0.75 1.0
Mg Mg6 1 0.91 0.7 0.75 1.0
Ni Ni7 1 0.24 0.87 0.25 1.0
| Y
Mg 1 3.4
Mg 2 3.0 1 64
Mg 2 3.0 1 59 3 108
Mg 3 3.0 4 45 1 86
Mg 2 3.1 4 63 3 122
Mg 6 3.0 3 38 2 162
Ni 3 2.8 5 60 1 68 | Y Mg Mg Mg Mg Mg Mg Ni 6.77 5.91 4.92 90 90 115 | Y Mg Mg Mg Mg Mg Mg Ni 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o o o 0 2 - - o 0 2 o o o 0 7 o o o 0 7 o - o 0 3 o o - 0 3 o o o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o - o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 4 o o o 3 4 o - o 3 7 o - o 3 7 o - + 3 5 o o o 3 5 - o o 4 7 o o o 4 7 o o + 4 6 - o o 4 5 o + o 4 5 - o o 5 6 o o o 5 6 o - o 6 7 + o o 6 7 + o + | 6.8 5.9 4.9
90 90 115
Y
0.12 0.31 0.25
Mg
0.62 0.31 0.25
Mg
0.62 0.81 0.25
Mg
0.34 0.16 0.75
Mg
0.34 0.68 0.75
Mg
0.81 0.15 0.75
Mg
0.91 0.70 0.75
Ni
0.24 0.87 0.25 | mb-mp-gap-000018 | Amm2
Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Y].[Y]
Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ni][Mg][Mg][Ni].[Mg].[Mg].[Mg]
Ni (1b) [Mg]1[Mg][Ni]231([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg].[Y].[Y]
Y (1b) [Mg]1[Mg][Ni]23[Y][Ni]1([Mg][Mg]3)[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]
Mg (2d) [Mg][Mg][Y]1[Ni][Mg][Mg][Mg][Ni]2([Y][Mg]1)[Mg][Mg]2
Mg (2e) [Mg][Y]1[Mg][Ni]21([Mg])[Mg][Mg]2.[Mg][Mg][Y].[Mg][Mg] |
Mg14TiV | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V | data_Mg14TiV
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.31
_cell_length_b 6.31
_cell_length_c 10.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Mg14TiV
_chemical_formula_sum 'Mg14 Ti1 V1'
_cell_volume 349.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, y, z'
loop_
_atom_site_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 6 0.16 0.32 0.25 1.0
Mg Mg1 3 0.0 0.5 0.0 1.0
Mg Mg2 3 0.0 0.5 0.5 1.0
Mg Mg3 2 0.67 0.33 0.25 1.0
Ti Ti4 1 0.0 0.0 0.5 1.0
V V5 1 0.0 0.0 0.0 1.0
| data_Mg14TiV
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31
_cell_length_b 6.31
_cell_length_c 10.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiV
_chemical_formula_sum 'Mg14 Ti1 V1'
_cell_volume 349.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17 0.83 0.12 1.0
Mg Mg1 1 0.17 0.84 0.62 1.0
Mg Mg2 1 0.67 0.33 0.12 1.0
Mg Mg3 1 0.66 0.33 0.62 1.0
Mg Mg4 1 0.67 0.83 0.12 1.0
Mg Mg5 1 0.66 0.84 0.62 1.0
Mg Mg6 1 0.33 0.17 0.37 1.0
Mg Mg7 1 0.33 0.17 0.88 1.0
Mg Mg8 1 0.33 0.66 0.37 1.0
Mg Mg9 1 0.33 0.66 0.88 1.0
Mg Mg10 1 0.84 0.17 0.37 1.0
Mg Mg11 1 0.84 0.17 0.88 1.0
Mg Mg12 1 0.83 0.67 0.38 1.0
Mg Mg13 1 0.83 0.67 0.87 1.0
Ti Ti14 1 0.17 0.33 0.62 1.0
V V15 1 0.17 0.33 0.12 1.0
| Mg
Mg 1 5.1
Mg 1 5.5 2 90
Mg 3 5.1 2 47 1 -180
Mg 1 3.1 3 30 2 90
Mg 2 3.1 4 30 5 -73
Mg 3 3.1 4 36 5 -88
Mg 4 3.1 6 89 7 -108
Mg 7 3.1 1 30 5 90
Mg 8 3.1 2 30 6 90
Mg 3 3.1 4 36 7 -124
Mg 4 3.1 8 62 11 -80
Mg 6 3.1 4 59 5 -20
Mg 6 3.1 4 59 12 -1
Ti 7 3.1 8 35 9 -30
V 7 3.1 9 60 1 0 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 6.31 6.31 10.14 90 90 120 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti V 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 15 o + o 0 15 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 14 o + o 1 14 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 15 o o o 2 15 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 14 o o o 3 14 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 14 o o o 5 14 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 15 o o o 6 14 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 14 o o o 7 15 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 15 o o o 8 14 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o o 9 15 o o + 10 12 o o o 10 12 o - o 10 15 + o o 10 14 + o o 11 13 o o o 11 13 o - o 11 14 + o o 11 15 + o + | 6.3 6.3 10.1
90 90 120
Mg
0.17 0.83 0.12
Mg
0.17 0.84 0.62
Mg
0.67 0.33 0.12
Mg
0.66 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.66 0.84 0.62
Mg
0.33 0.17 0.37
Mg
0.33 0.17 0.88
Mg
0.33 0.66 0.37
Mg
0.33 0.66 0.88
Mg
0.84 0.17 0.37
Mg
0.84 0.17 0.88
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87
Ti
0.17 0.33 0.62
V
0.17 0.33 0.12 | mb-mp-gap-000030 | P-6m2
V (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg].[Mg].[V]
Ti (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Ti]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][V]1.[Mg]1[Mg][Mg][V]1.[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Ti][Mg].[Mg][Ti][Mg]
Mg (6n) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Ti].[V] |
C4Ba2 | Ba Ba C C C C | data_BaC2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 7.66
_cell_length_b 4.78
_cell_length_c 8.34
_cell_angle_alpha 90.0
_cell_angle_beta 110.21
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural BaC2
_chemical_formula_sum 'Ba4 C8'
_cell_volume 286.47
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_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 4 0.0 0.19 0.25 1.0
C C1 8 0.24 0.65 0.45 1.0
| data_BaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51
_cell_length_b 4.51
_cell_length_c 8.34
_cell_angle_alpha 72.96
_cell_angle_beta 72.96
_cell_angle_gamma 63.89
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaC2
_chemical_formula_sum 'Ba2 C4'
_cell_volume 143.23
_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
Ba Ba4 1 0.81 0.19 0.25 1.0
Ba Ba5 1 0.19 0.81 0.75 1.0
C C0 1 0.11 0.41 0.45 1.0
C C1 1 0.59 0.89 0.05 1.0
C C2 1 0.41 0.11 0.95 1.0
C C3 1 0.89 0.59 0.55 1.0
| Ba
Ba 1 5.1
C 1 3.0 2 45
C 1 3.0 3 84 2 -83
C 2 3.0 3 82 1 -85
C 2 3.0 1 45 5 90 | Ba Ba C C C C 4.51 4.51 8.34 72 72 63 | Ba Ba C C C C 0 3 o - o 0 3 + - o 0 3 o o o 0 2 + - o 0 2 o o o 0 2 + o o 0 5 o - o 0 4 + o - 1 5 - o o 1 5 o o o 1 5 - + o 1 4 o o o 1 4 - + o 1 4 o + o 1 3 - o + 1 2 o + o 2 5 - o o 3 4 o + - | 4.5 4.5 8.3
72 72 63
Ba
0.81 0.19 0.25
Ba
0.19 0.81 0.75
C
0.11 0.41 0.45
C
0.59 0.89 0.05
C
0.41 0.11 0.95
C
0.89 0.59 0.55 | mb-mp-gap-000033 | C2/c
Ba (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C]
C (4f) [C]#[C] |
AlKMg14O16 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O | data_KMg14AlO16
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.58
_cell_length_b 8.58
_cell_length_c 4.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural KMg14AlO16
_chemical_formula_sum 'K1 Mg14 Al1 O16'
_cell_volume 322.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.5 0.5 0.0 1.0
Mg Mg1 4 0.0 0.25 0.5 1.0
Mg Mg2 4 0.25 0.5 0.5 1.0
Mg Mg3 4 0.25 0.25 0.0 1.0
Mg Mg4 2 0.0 0.5 0.0 1.0
Al Al5 1 0.0 0.0 0.0 1.0
O O6 4 0.0 0.23 0.0 1.0
O O7 4 0.22 0.5 0.0 1.0
O O8 4 0.25 0.25 0.5 1.0
O O9 2 0.0 0.5 0.5 1.0
O O10 1 0.0 0.0 0.5 1.0
O O11 1 0.5 0.5 0.5 1.0
| data_KMg14AlO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58
_cell_length_b 8.58
_cell_length_c 4.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg14AlO16
_chemical_formula_sum 'K1 Mg14 Al1 O16'
_cell_volume 322.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.5 0.5 0.0 1.0
Mg Mg1 1 0.0 0.5 0.0 1.0
Mg Mg2 1 0.5 0.0 0.0 1.0
Mg Mg3 1 0.0 0.25 0.5 1.0
Mg Mg4 1 0.0 0.75 0.5 1.0
Mg Mg5 1 0.5 0.25 0.5 1.0
Mg Mg6 1 0.5 0.75 0.5 1.0
Mg Mg7 1 0.25 0.0 0.5 1.0
Mg Mg8 1 0.25 0.5 0.5 1.0
Mg Mg9 1 0.75 0.0 0.5 1.0
Mg Mg10 1 0.75 0.5 0.5 1.0
Mg Mg11 1 0.25 0.25 0.0 1.0
Mg Mg12 1 0.25 0.75 0.0 1.0
Mg Mg13 1 0.75 0.25 0.0 1.0
Mg Mg14 1 0.75 0.75 0.0 1.0
Al Al15 1 0.0 0.0 0.0 1.0
O O16 1 0.23 0.0 0.0 1.0
O O17 1 0.22 0.5 0.0 1.0
O O18 1 0.77 0.0 0.0 1.0
O O19 1 0.78 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.23 0.0 1.0
O O29 1 0.0 0.77 0.0 1.0
O O30 1 0.5 0.22 0.0 1.0
O O31 1 0.5 0.78 0.0 1.0
| K
Mg 1 4.3
Mg 1 4.3 2 90
Mg 2 3.1 1 90 3 46
Mg 2 3.1 4 88 1 -90
Mg 1 3.1 3 46 4 63
Mg 1 3.1 6 89 5 55
Mg 6 3.0 4 45 3 -46
Mg 6 3.0 7 45 4 0
Mg 6 3.0 3 60 8 109
Mg 6 3.0 7 45 1 90
Mg 1 3.0 3 45 2 0
Mg 1 3.0 2 45 9 -90
Mg 1 3.0 3 45 6 90
Mg 1 3.0 7 60 11 -71
Al 12 3.1 4 60 8 71
O 16 1.9 12 45 8 -55
O 2 1.9 12 45 13 0
O 14 2.2 10 46 3 -62
O 14 2.1 15 7 11 -90
O 4 2.1 8 44 6 0
O 5 2.1 9 45 7 0
O 10 2.1 11 0 6 180
O 11 2.2 7 45 15 56
O 4 2.2 8 45 16 55
O 4 2.1 5 0 9 90
O 8 2.1 10 0 6 -90
O 6 2.1 9 45 7 0
O 16 1.9 12 45 4 55
O 13 2.2 5 46 2 62
O 3 1.9 12 45 14 0
O 15 2.1 13 7 7 -90 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 8.58 8.58 4.38 90 90 90 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Al O O O O O O O O O O O O O O O O 0 17 o o o 0 30 o o o 0 27 o o - 0 27 o o o 0 31 o o o 0 19 o o o 1 19 - o o 1 28 o o o 1 25 o o - 1 25 o o o 1 17 o o o 1 29 o o o 2 16 o o o 2 31 o - o 2 26 o o - 2 26 o o o 2 30 o o o 2 18 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o 3 20 o o o 3 25 o o o 4 23 - o o 4 25 o o o 4 29 o o o 4 29 o o + 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 22 o o o 5 27 o o o 6 21 o o o 6 27 o o o 6 31 o o o 6 31 o o + 6 26 o + o 6 23 o o o 7 21 o - o 7 16 o o o 7 16 o o + 7 24 o o o 7 20 o o o 7 26 o o o 8 20 o o o 8 17 o o o 8 17 o o + 8 25 o o o 8 21 o o o 8 27 o o o 9 26 o o o 9 23 o - o 9 18 o o o 9 18 o o + 9 24 + o o 9 22 o o o 10 27 o o o 10 22 o o o 10 19 o o o 10 19 o o + 10 25 + o o 10 23 o o o 11 20 o o - 11 20 o o o 11 28 o o o 11 16 o o o 11 17 o o o 11 30 o o o 12 17 o o o 12 21 o o - 12 21 o o o 12 16 o + o 12 29 o o o 12 31 o o o 13 30 o o o 13 22 o o - 13 22 o o o 13 28 + o o 13 18 o o o 13 19 o o o 14 31 o o o 14 19 o o o 14 23 o o - 14 23 o o o 14 29 + o o 14 18 o + o 15 18 - o o 15 29 o - o 15 24 o o - 15 24 o o o 15 28 o o o 15 16 o o o | 8.6 8.6 4.4
90 90 90
K
0.50 0.50 0.00
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.00 0.25 0.50
Mg
0.00 0.75 0.50
Mg
0.50 0.25 0.50
Mg
0.50 0.75 0.50
Mg
0.25 0.00 0.50
Mg
0.25 0.50 0.50
Mg
0.75 0.00 0.50
Mg
0.75 0.50 0.50
Mg
0.25 0.25 0.00
Mg
0.25 0.75 0.00
Mg
0.75 0.25 0.00
Mg
0.75 0.75 0.00
Al
0.00 0.00 0.00
O
0.23 0.00 0.00
O
0.22 0.50 0.00
O
0.77 0.00 0.00
O
0.78 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.23 0.00
O
0.00 0.77 0.00
O
0.50 0.22 0.00
O
0.50 0.78 0.00 | mb-mp-gap-000038 | P4/mmm
Al (1a) [O][Al]([O])([O])([O])([O])[O]
O (1b) O1[Mg][Mg][Mg][Mg]1.[Al].[Al]
K (1c) [O][K].[O].[O].[O].[O].[O]
O (1d) [Mg]1[Mg]O1.[Mg][Mg].[K].[K]
O (2e) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
O (4k) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg]
O (4l) O1[Mg][Mg][Mg][Al]1.[Mg].[Mg]
Mg (4m) [O][Mg][O].[O].[O].[O].[O]
O (4n) [Mg]O[Mg].[Mg][Mg][K].[Mg]
Mg (4o) [O][Mg][O].[O].[O].[O].[O] |
Mg30O32SiSn | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Mg30SiSnO32
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.64
_cell_length_b 8.64
_cell_length_c 8.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg30SiSnO32
_chemical_formula_sum 'Mg30 Si1 Sn1 O32'
_cell_volume 642.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_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 8 0.0 0.26 0.25 1.0
Mg Mg1 8 0.25 0.5 0.25 1.0
Mg Mg2 4 0.25 0.25 0.5 1.0
Mg Mg3 4 0.25 0.25 0.0 1.0
Mg Mg4 2 0.0 0.5 0.0 1.0
Mg Mg5 2 0.0 0.5 0.5 1.0
Mg Mg6 1 0.5 0.5 0.0 1.0
Mg Mg7 1 0.5 0.5 0.5 1.0
Si Si8 1 0.0 0.0 0.5 1.0
Sn Sn9 1 0.0 0.0 0.0 1.0
O O10 8 0.25 0.25 0.25 1.0
O O11 4 0.0 0.26 0.5 1.0
O O12 4 0.0 0.27 0.0 1.0
O O13 4 0.0 0.5 0.25 1.0
O O14 4 0.25 0.5 0.5 1.0
O O15 4 0.25 0.5 0.0 1.0
O O16 2 0.0 0.0 0.27 1.0
O O17 2 0.5 0.5 0.25 1.0
| data_Mg30SiSnO32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64
_cell_length_b 8.64
_cell_length_c 8.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg30SiSnO32
_chemical_formula_sum 'Mg30 Si1 Sn1 O32'
_cell_volume 642.48
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0 0.5 0.0 1.0
Mg Mg1 1 0.0 0.5 0.5 1.0
Mg Mg2 1 0.5 0.0 0.0 1.0
Mg Mg3 1 0.5 0.0 0.5 1.0
Mg Mg4 1 0.5 0.5 0.0 1.0
Mg Mg5 1 0.5 0.5 0.5 1.0
Mg Mg6 1 0.0 0.26 0.25 1.0
Mg Mg7 1 0.0 0.26 0.75 1.0
Mg Mg8 1 0.0 0.74 0.25 1.0
Mg Mg9 1 0.0 0.74 0.75 1.0
Mg Mg10 1 0.5 0.25 0.25 1.0
Mg Mg11 1 0.5 0.25 0.75 1.0
Mg Mg12 1 0.5 0.75 0.25 1.0
Mg Mg13 1 0.5 0.75 0.75 1.0
Mg Mg14 1 0.26 0.0 0.25 1.0
Mg Mg15 1 0.26 0.0 0.75 1.0
Mg Mg16 1 0.25 0.5 0.25 1.0
Mg Mg17 1 0.25 0.5 0.75 1.0
Mg Mg18 1 0.74 0.0 0.25 1.0
Mg Mg19 1 0.74 0.0 0.75 1.0
Mg Mg20 1 0.75 0.5 0.25 1.0
Mg Mg21 1 0.75 0.5 0.75 1.0
Mg Mg22 1 0.25 0.25 0.0 1.0
Mg Mg23 1 0.25 0.25 0.5 1.0
Mg Mg24 1 0.25 0.75 0.0 1.0
Mg Mg25 1 0.25 0.75 0.5 1.0
Mg Mg26 1 0.75 0.25 0.0 1.0
Mg Mg27 1 0.75 0.25 0.5 1.0
Mg Mg28 1 0.75 0.75 0.0 1.0
Mg Mg29 1 0.75 0.75 0.5 1.0
Si Si30 1 0.0 0.0 0.5 1.0
Sn Sn31 1 0.0 0.0 0.0 1.0
O O32 1 0.27 0.0 0.0 1.0
O O33 1 0.26 0.0 0.5 1.0
O O34 1 0.25 0.5 0.0 1.0
O O35 1 0.25 0.5 0.5 1.0
O O36 1 0.73 0.0 0.0 1.0
O O37 1 0.74 0.0 0.5 1.0
O O38 1 0.75 0.5 0.0 1.0
O O39 1 0.75 0.5 0.5 1.0
O O40 1 0.25 0.25 0.25 1.0
O O41 1 0.25 0.25 0.75 1.0
O O42 1 0.25 0.75 0.25 1.0
O O43 1 0.25 0.75 0.75 1.0
O O44 1 0.75 0.25 0.25 1.0
O O45 1 0.75 0.25 0.75 1.0
O O46 1 0.75 0.75 0.25 1.0
O O47 1 0.75 0.75 0.75 1.0
O O48 1 0.0 0.0 0.27 1.0
O O49 1 0.0 0.0 0.73 1.0
O O50 1 0.0 0.5 0.25 1.0
O O51 1 0.0 0.5 0.75 1.0
O O52 1 0.5 0.0 0.25 1.0
O O53 1 0.5 0.0 0.75 1.0
O O54 1 0.5 0.5 0.25 1.0
O O55 1 0.5 0.5 0.75 1.0
O O56 1 0.0 0.27 0.0 1.0
O O57 1 0.0 0.26 0.5 1.0
O O58 1 0.0 0.73 0.0 1.0
O O59 1 0.0 0.74 0.5 1.0
O O60 1 0.5 0.25 0.0 1.0
O O61 1 0.5 0.25 0.5 1.0
O O62 1 0.5 0.75 0.0 1.0
O O63 1 0.5 0.75 0.5 1.0
| Mg
Mg 1 4.3
Mg 1 6.1 2 90
Mg 3 4.3 2 55 1 180
Mg 1 4.3 3 45 2 90
Mg 5 4.3 2 45 4 -55
Mg 2 3.0 1 45 6 -90
Mg 2 3.0 7 91 6 -90
Mg 2 3.0 1 45 7 180
Mg 2 3.0 8 89 9 0
Mg 6 3.0 5 45 4 0
Mg 6 3.0 4 45 11 180
Mg 6 3.0 5 45 11 180
Mg 6 3.0 13 90 12 180
Mg 4 3.0 11 60 3 -54
Mg 4 3.0 12 60 8 -36
Mg 7 3.0 9 46 6 -27
Mg 8 3.0 10 46 6 27
Mg 4 3.0 11 60 3 54
Mg 4 3.0 12 60 16 -109
Mg 6 3.0 13 60 11 55
Mg 6 3.0 14 60 12 -55
Mg 5 3.0 11 60 17 -71
Mg 11 3.0 12 45 17 -45
Mg 5 3.0 17 60 13 -71
Mg 18 3.0 13 30 14 90
Mg 5 3.0 11 60 21 71
Mg 12 3.0 22 60 21 35
Mg 5 3.0 13 60 21 -71
Mg 14 3.0 22 60 13 -35
Si 7 3.1 15 59 8 -36
Sn 23 3.1 7 60 15 70
O 3 2.0 15 46 23 -55
O 4 2.0 15 45 16 0
O 23 2.1 25 0 5 180
O 6 2.1 17 45 18 0
O 3 2.0 19 46 27 55
O 4 2.0 19 45 20 0
O 27 2.1 29 0 5 180
O 6 2.1 22 45 21 0
O 23 2.2 24 1 7 -46
O 24 2.2 8 45 16 -53
O 25 2.2 26 1 9 46
O 26 2.2 10 45 18 -56
O 27 2.2 28 1 19 -46
O 28 2.2 20 45 12 56
O 29 2.2 30 1 13 135
O 30 2.2 14 46 22 -55
O 31 2.0 7 46 15 -55
O 31 2.0 8 46 16 55
O 7 2.1 9 0 2 180
O 8 2.1 10 0 2 -180
O 15 2.1 19 0 4 180
O 16 2.1 20 0 4 180
O 6 2.1 13 45 21 -55
O 6 2.1 14 45 22 55
O 1 2.0 7 46 23 55
O 2 2.0 7 45 8 0
O 1 2.0 9 46 25 -55
O 2 2.0 9 45 10 0
O 23 2.1 27 0 5 -180
O 6 2.1 11 45 12 0
O 29 2.1 25 0 5 180
O 6 2.1 14 45 13 0 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.64 8.64 8.6 90 90 90 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Sn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 38 - o o 0 56 o o o 0 51 o o - 0 34 o o o 0 58 o o o 0 50 o o o 1 39 - o o 1 57 o o o 1 50 o o o 1 35 o o o 1 59 o o o 1 51 o o o 2 32 o o o 2 62 o - o 2 53 o o - 2 60 o o o 2 52 o o o 2 36 o o o 3 33 o o o 3 63 o - o 3 52 o o o 3 61 o o o 3 53 o o o 3 37 o o o 4 34 o o o 4 60 o o o 4 55 o o - 4 62 o o o 4 54 o o o 4 38 o o o 5 35 o o o 5 61 o o o 5 54 o o o 5 63 o o o 5 55 o o o 5 39 o o o 6 44 - o o 6 40 o o o 6 48 o o o 6 56 o o o 6 50 o o o 6 57 o o o 7 45 - o o 7 49 o o o 7 41 o o o 7 57 o o o 7 56 o o + 7 51 o o o 8 46 - o o 8 58 o o o 8 50 o o o 8 59 o o o 8 42 o o o 8 48 o + o 9 47 - o o 9 59 o o o 9 58 o o + 9 51 o o o 9 49 o + o 9 43 o o o 10 40 o o o 10 44 o o o 10 52 o o o 10 60 o o o 10 54 o o o 10 61 o o o 11 41 o o o 11 53 o o o 11 45 o o o 11 61 o o o 11 60 o o + 11 55 o o o 12 42 o o o 12 62 o o o 12 54 o o o 12 63 o o o 12 46 o o o 12 52 o + o 13 43 o o o 13 63 o o o 13 62 o o + 13 55 o o o 13 53 o + o 13 47 o o o 14 42 o - o 14 40 o o o 14 48 o o o 14 52 o o o 14 32 o o o 14 33 o o o 15 43 o - o 15 49 o o o 15 41 o o o 15 33 o o o 15 32 o o + 15 53 o o o 16 40 o o o 16 42 o o o 16 50 o o o 16 54 o o o 16 34 o o o 16 35 o o o 17 41 o o o 17 51 o o o 17 43 o o o 17 35 o o o 17 34 o o + 17 55 o o o 18 52 o o o 18 36 o o o 18 37 o o o 18 46 o - o 18 44 o o o 18 48 + o o 19 37 o o o 19 36 o o + 19 53 o o o 19 47 o - o 19 49 + o o 19 45 o o o 20 54 o o o 20 38 o o o 20 39 o o o 20 44 o o o 20 46 o o o 20 50 + o o 21 39 o o o 21 38 o o + 21 55 o o o 21 45 o o o 21 51 + o o 21 47 o o o 22 41 o o - 22 40 o o o 22 34 o o o 22 56 o o o 22 60 o o o 22 32 o o o 23 40 o o o 23 41 o o o 23 57 o o o 23 33 o o o 23 61 o o o 23 35 o o o 24 34 o o o 24 58 o o o 24 43 o o - 24 42 o o o 24 32 o + o 24 62 o o o 25 59 o o o 25 42 o o o 25 43 o o o 25 63 o o o 25 35 o o o 25 33 o + o 26 60 o o o 26 36 o o o 26 45 o o - 26 44 o o o 26 56 + o o 26 38 o o o 27 37 o o o 27 61 o o o 27 39 o o o 27 44 o o o 27 45 o o o 27 57 + o o 28 36 o + o 28 62 o o o 28 58 + o o 28 38 o o o 28 47 o o - 28 46 o o o 29 63 o o o 29 39 o o o 29 37 o + o 29 59 + o o 29 46 o o o 29 47 o o o 30 37 - o o 30 59 o - o 30 48 o o o 30 49 o o o 30 33 o o o 30 57 o o o 31 36 - o o 31 58 o - o 31 49 o o - 31 48 o o o 31 32 o o o 31 56 o o o | 8.6 8.6 8.6
90 90 90
Mg
0.00 0.50 0.00
Mg
0.00 0.50 0.50
Mg
0.50 0.00 0.00
Mg
0.50 0.00 0.50
Mg
0.50 0.50 0.00
Mg
0.50 0.50 0.50
Mg
0.00 0.26 0.25
Mg
0.00 0.26 0.75
Mg
0.00 0.74 0.25
Mg
0.00 0.74 0.75
Mg
0.50 0.25 0.25
Mg
0.50 0.25 0.75
Mg
0.50 0.75 0.25
Mg
0.50 0.75 0.75
Mg
0.26 0.00 0.25
Mg
0.26 0.00 0.75
Mg
0.25 0.50 0.25
Mg
0.25 0.50 0.75
Mg
0.74 0.00 0.25
Mg
0.74 0.00 0.75
Mg
0.75 0.50 0.25
Mg
0.75 0.50 0.75
Mg
0.25 0.25 0.00
Mg
0.25 0.25 0.50
Mg
0.25 0.75 0.00
Mg
0.25 0.75 0.50
Mg
0.75 0.25 0.00
Mg
0.75 0.25 0.50
Mg
0.75 0.75 0.00
Mg
0.75 0.75 0.50
Si
0.00 0.00 0.50
Sn
0.00 0.00 0.00
O
0.27 0.00 0.00
O
0.26 0.00 0.50
O
0.25 0.50 0.00
O
0.25 0.50 0.50
O
0.73 0.00 0.00
O
0.74 0.00 0.50
O
0.75 0.50 0.00
O
0.75 0.50 0.50
O
0.25 0.25 0.25
O
0.25 0.25 0.75
O
0.25 0.75 0.25
O
0.25 0.75 0.75
O
0.75 0.25 0.25
O
0.75 0.25 0.75
O
0.75 0.75 0.25
O
0.75 0.75 0.75
O
0.00 0.00 0.27
O
0.00 0.00 0.73
O
0.00 0.50 0.25
O
0.00 0.50 0.75
O
0.50 0.00 0.25
O
0.50 0.00 0.75
O
0.50 0.50 0.25
O
0.50 0.50 0.75
O
0.00 0.27 0.00
O
0.00 0.26 0.50
O
0.00 0.73 0.00
O
0.00 0.74 0.50
O
0.50 0.25 0.00
O
0.50 0.25 0.50
O
0.50 0.75 0.00
O
0.50 0.75 0.50 | mb-mp-gap-000040 | P4/mmm
Sn (1a) [O][Sn]([O])([O])[O].[O].[O]
Si (1b) [O][Si][O].[O].[O].[O].[O]
Mg (1c) [O][Mg][O].[O].[O].[O].[O]
Mg (1d) [O][Mg][O].[O].[O].[O].[O]
Mg (2e) [O][Mg][O].[O].[O].[O].[O]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
O (2g) [Si]O[Mg][Sn]([Mg])([Mg])[Mg]
O (2h) [Mg]O[Mg].[Mg][Mg][Mg].[Mg]
O (4i) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
Mg (4k) [O][Mg][O].[O].[O].[O].[O]
O (4l) [Mg]O[Mg][Mg][Mg][Sn].[Mg]
O (4m) [Mg]O[Mg].[Mg][Mg][Mg].[Si]
O (4n) O1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
O (4o) [Mg]1O[Mg][Mg][Mg][Mg]1.[Mg]
O (8r) [Mg][Mg][Mg]O[Mg][Mg][Mg]
Mg (8s) [O][Mg][O].[O].[O].[O].[O]
Mg (8t) [O][Mg][O].[O].[O].[O].[O] |
Bi6Mg12 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi | data_Mg2Bi
_symmetry_space_group_name_H-M R32
_cell_length_a 5.8
_cell_length_b 5.8
_cell_length_c 16.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 155
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg12 Bi6'
_cell_volume 467.76
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'y, x, -z'
5 'x-y, -y, -z'
6 '-x, -x+y, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 'y+2/3, x+1/3, -z+1/3'
11 'x-y+2/3, -y+1/3, -z+1/3'
12 '-x+2/3, -x+y+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 'y+1/3, x+2/3, -z+2/3'
17 'x-y+1/3, -y+2/3, -z+2/3'
18 '-x+1/3, -x+y+2/3, -z+2/3'
loop_
_atom_site_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 9 0.0 0.34 0.0 1.0
Mg Mg1 3 0.0 0.0 0.5 1.0
Bi Bi2 6 0.0 0.0 0.16 1.0
| data_Mg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.8
_cell_length_b 5.8
_cell_length_c 16.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg12 Bi6'
_cell_volume 467.76
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0 0.34 0.0 1.0
Mg Mg1 1 0.66 0.66 0.0 1.0
Mg Mg2 1 0.33 0.67 0.17 1.0
Mg Mg3 1 0.34 0.0 0.0 1.0
Mg Mg4 1 0.67 0.67 0.33 1.0
Mg Mg5 1 0.33 1.0 0.33 1.0
Mg Mg6 1 0.0 0.0 0.5 1.0
Mg Mg7 1 0.0 0.33 0.33 1.0
Mg Mg8 1 0.33 0.0 0.67 1.0
Mg Mg9 1 1.0 0.33 0.67 1.0
Mg Mg10 1 0.67 0.33 0.83 1.0
Mg Mg11 1 0.67 0.67 0.67 1.0
Bi Bi12 1 0.67 0.33 0.17 1.0
Bi Bi13 1 0.0 0.0 0.16 1.0
Bi Bi14 1 0.33 0.67 0.5 1.0
Bi Bi15 1 0.67 0.33 0.5 1.0
Bi Bi16 1 0.0 0.0 0.84 1.0
Bi Bi17 1 0.33 0.67 0.83 1.0
| Mg
Mg 1 3.3
Mg 2 3.3 1 60
Mg 2 3.3 1 61 3 110
Mg 3 3.3 2 109 1 145
Mg 3 3.3 5 61 1 150
Mg 5 4.7 6 90 3 -105
Mg 3 3.3 7 17 5 -143
Mg 7 3.3 8 146 5 25
Mg 9 3.3 7 121 5 -12
Mg 9 3.3 10 60 7 -141
Mg 11 3.3 10 61 9 -71
Bi 5 3.3 2 36 4 30
Bi 4 3.3 1 59 8 20
Bi 12 3.3 5 36 8 -30
Bi 5 3.3 12 36 9 -30
Bi 9 3.3 11 61 12 -110
Bi 12 3.3 11 61 17 54 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi 5.8 5.8 16.08 90 90 120 | Bi Bi Mg Mg Mg Mg 0 1 + + o 0 1 + o o 0 1 o + o 0 5 o o + 0 5 o o o 0 3 + + - 0 3 o + o 0 4 o + o 0 4 + o o 0 4 o o o 0 2 o + - 0 2 o o o 1 3 o o o 1 3 o o - 1 4 o o o 1 4 o - o 1 4 - o o 1 2 o o - 1 2 - o o 1 5 - o o 1 5 - - + 2 4 o o + 2 4 o o o 2 5 o o + 2 5 o - + 2 5 - o + 2 3 o + o 2 3 + o o 2 3 o o o 3 4 o o o 3 4 o - + 3 5 - o + 3 5 o - + 3 5 - - + 4 5 o o o 4 5 - o + | 5.8 5.8 16.1
90 90 119
Mg
0.00 0.34 0.00
Mg
0.66 0.66 0.00
Mg
0.33 0.67 0.17
Mg
0.34 0.00 0.00
Mg
0.67 0.67 0.33
Mg
0.33 1.00 0.33
Mg
0.00 0.00 0.50
Mg
0.00 0.33 0.33
Mg
0.33 0.00 0.67
Mg
1.00 0.33 0.67
Mg
0.67 0.33 0.83
Mg
0.67 0.67 0.67
Bi
0.67 0.33 0.17
Bi
0.00 0.00 0.16
Bi
0.33 0.67 0.50
Bi
0.67 0.33 0.50
Bi
0.00 0.00 0.84
Bi
0.33 0.67 0.83 | mb-mp-gap-000042 | R32
Mg (3b) [Mg]1[Bi]2[Bi]1[Mg]2.[Bi]1[Mg][Bi]([Mg]1)[Bi]1[Mg][Bi][Mg]1.[Mg]
Bi (6c) [Mg][Bi][Mg][Bi]([Mg][Bi][Mg])[Mg][Bi][Mg].[Mg].[Mg].[Mg]
Mg (9d) [Mg]1[Bi]2[Mg][Bi]1[Mg]2.[Mg][Bi][Mg].[Mg][Bi][Mg].[Mg].[Mg] |
Be12O48Sb8Si12 | Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Be3Si3(SbO6)2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 8.28
_cell_length_b 8.26
_cell_length_c 16.47
_cell_angle_alpha 90.0
_cell_angle_beta 119.3
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Be3Si3(SbO6)2
_chemical_formula_sum 'Be12 Si12 Sb8 O48'
_cell_volume 983.2
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_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 4 0.01 0.66 0.6 1.0
Be Be1 4 0.31 0.66 0.92 1.0
Be Be2 4 0.33 0.15 0.76 1.0
Si Si3 4 0.02 0.21 0.09 1.0
Si Si4 4 0.31 0.22 0.42 1.0
Si Si5 4 0.33 0.73 0.26 1.0
Sb Sb6 4 0.33 0.55 0.58 1.0
Sb Sb7 4 0.35 0.5 0.09 1.0
O O8 4 0.09 0.74 0.52 1.0
O O9 4 0.11 0.02 0.11 1.0
O O10 4 0.11 0.74 0.19 1.0
O O11 4 0.13 0.73 0.38 1.0
O O12 4 0.21 0.16 0.96 1.0
O O13 4 0.21 0.17 0.64 1.0
O O14 4 0.26 0.24 0.31 1.0
O O15 4 0.28 0.03 0.45 1.0
O O16 4 0.39 0.54 0.29 1.0
O O17 4 0.41 0.66 0.86 1.0
O O18 4 0.44 0.71 0.71 1.0
O O19 4 0.46 0.73 0.03 1.0
| data_Be3Si3(SbO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26
_cell_length_b 8.28
_cell_length_c 14.37
_cell_angle_alpha 90.87
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Si3(SbO6)2
_chemical_formula_sum 'Be12 Si12 Sb8 O48'
_cell_volume 983.2
_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
Be Be0 1 0.85 0.93 0.76 1.0
Be Be1 1 0.66 0.92 0.4 1.0
Be Be2 1 0.16 0.58 0.1 1.0
Be Be3 1 0.34 0.08 0.6 1.0
Be Be4 1 0.84 0.42 0.9 1.0
Be Be5 1 0.16 0.61 0.42 1.0
Be Be6 1 0.66 0.89 0.08 1.0
Be Be7 1 0.84 0.39 0.58 1.0
Be Be8 1 0.34 0.11 0.92 1.0
Be Be9 1 0.65 0.43 0.26 1.0
Be Be10 1 0.15 0.07 0.24 1.0
Be Be11 1 0.35 0.57 0.74 1.0
Si Si12 1 0.23 0.93 0.76 1.0
Si Si13 1 0.73 0.57 0.74 1.0
Si Si14 1 0.77 0.07 0.24 1.0
Si Si15 1 0.27 0.43 0.26 1.0
Si Si16 1 0.72 0.11 0.92 1.0
Si Si17 1 0.22 0.39 0.58 1.0
Si Si18 1 0.28 0.89 0.08 1.0
Si Si19 1 0.78 0.61 0.42 1.0
Si Si20 1 0.21 0.43 0.91 1.0
Si Si21 1 0.71 0.07 0.59 1.0
Si Si22 1 0.79 0.57 0.09 1.0
Si Si23 1 0.29 0.93 0.41 1.0
Sb Sb24 1 0.5 0.24 0.09 1.0
Sb Sb25 1 0.0 0.74 0.59 1.0
Sb Sb26 1 0.5 0.76 0.91 1.0
Sb Sb27 1 1.0 0.26 0.41 1.0
Sb Sb28 1 0.55 0.25 0.42 1.0
Sb Sb29 1 0.05 0.25 0.08 1.0
Sb Sb30 1 0.45 0.75 0.58 1.0
Sb Sb31 1 0.95 0.75 0.92 1.0
O O32 1 0.16 0.75 0.04 1.0
O O33 1 0.04 0.9 0.79 1.0
O O34 1 0.54 0.6 0.71 1.0
O O35 1 0.96 0.1 0.21 1.0
O O36 1 0.46 0.4 0.29 1.0
O O37 1 0.53 0.17 0.95 1.0
O O38 1 0.03 0.33 0.55 1.0
O O39 1 0.47 0.83 0.05 1.0
O O40 1 0.97 0.67 0.45 1.0
O O41 1 0.02 0.5 0.89 1.0
O O42 1 0.52 1.0 0.61 1.0
O O43 1 0.98 0.5 0.11 1.0
O O44 1 0.17 0.07 0.36 1.0
O O45 1 0.67 0.43 0.14 1.0
O O46 1 0.83 0.93 0.64 1.0
O O47 1 0.33 0.57 0.86 1.0
O O48 1 0.66 0.75 0.46 1.0
O O49 1 0.48 0.0 0.39 1.0
O O50 1 0.34 0.25 0.54 1.0
O O51 1 0.84 0.25 0.96 1.0
O O52 1 0.74 0.07 0.48 1.0
O O53 1 0.66 0.06 0.14 1.0
O O54 1 0.84 0.56 0.64 1.0
O O55 1 0.34 0.94 0.86 1.0
O O56 1 0.74 0.42 0.81 1.0
O O57 1 0.24 0.08 0.69 1.0
O O58 1 0.26 0.58 0.19 1.0
O O59 1 0.76 0.92 0.31 1.0
O O60 1 0.74 0.05 0.81 1.0
O O61 1 0.24 0.45 0.69 1.0
O O62 1 0.26 0.95 0.19 1.0
O O63 1 0.76 0.55 0.31 1.0
O O64 1 0.23 0.25 0.88 1.0
O O65 1 0.73 0.25 0.62 1.0
O O66 1 0.77 0.75 0.12 1.0
O O67 1 0.27 0.75 0.38 1.0
O O68 1 0.79 0.74 0.79 1.0
O O69 1 0.29 0.76 0.71 1.0
O O70 1 0.21 0.26 0.21 1.0
O O71 1 0.71 0.24 0.29 1.0
O O72 1 0.73 0.93 0.97 1.0
O O73 1 0.23 0.57 0.53 1.0
O O74 1 0.27 0.07 0.03 1.0
O O75 1 0.77 0.43 0.47 1.0
O O76 1 0.76 0.57 0.98 1.0
O O77 1 0.26 0.93 0.52 1.0
O O78 1 0.24 0.43 0.02 1.0
O O79 1 0.16 0.44 0.36 1.0
| Be
Be 1 5.3
Be 2 6.6 1 145
Be 2 8.0 3 70 1 20
Be 1 4.8 4 51 2 -160
Be 3 4.7 2 47 4 38
Be 2 4.7 3 47 6 180
Be 5 4.7 4 47 1 -50
Be 4 4.7 5 47 8 -180
Be 2 4.5 7 60 3 57
Be 3 4.8 10 64 6 -75
Be 4 4.5 9 60 5 -57
Si 12 3.2 1 73 6 -79
Si 5 2.8 8 35 12 -38
Si 10 3.2 11 73 8 79
Si 3 2.8 6 35 10 38
Si 5 2.8 9 38 14 -125
Si 4 2.8 12 38 6 -19
Si 3 2.8 7 38 16 125
Si 2 2.8 10 38 8 19
Si 9 2.8 12 37 18 -118
Si 8 2.8 4 37 14 123
Si 7 2.8 10 37 20 118
Si 6 2.8 2 37 16 -123
Sb 10 3.1 16 66 15 53
Sb 6 3.0 18 68 13 -35
Sb 12 3.1 14 66 13 -53
Sb 8 3.0 20 68 15 35
Sb 10 2.9 22 21 4 -6
Sb 3 2.9 11 35 16 -179
Sb 12 2.9 24 21 2 6
Sb 5 2.9 1 35 14 179
O 3 1.6 19 32 16 173
O 13 1.6 26 67 12 -109
O 14 1.6 12 20 31 -7
O 15 1.6 28 67 10 109
O 16 1.6 10 20 29 7
O 17 1.7 9 24 5 46
O 18 1.7 6 80 4 -85
O 19 1.7 7 24 33 -15
O 20 1.7 8 80 2 85
O 21 1.7 12 95 34 32
O 31 2.2 2 67 13 -23
O 23 1.7 10 95 36 -32
O 11 1.7 16 86 29 44
O 23 1.7 10 31 25 -1
O 1 1.7 43 48 14 91
O 21 1.7 12 31 27 1
O 2 1.6 20 32 31 4
O 29 2.2 45 47 4 83
O 4 1.6 18 32 29 -4
O 5 1.6 17 32 38 109
O 22 1.7 29 43 50 66
O 15 1.7 25 30 36 -87
O 8 1.7 14 32 35 110
O 13 1.7 27 30 34 87
O 5 1.5 14 26 52 -6
O 4 1.5 51 117 18 -8
O 3 1.5 16 26 33 6
O 2 1.5 49 117 20 8
O 17 1.6 52 119 38 132
O 12 1.6 18 23 48 -9
O 19 1.6 33 119 40 -132
O 10 1.6 20 23 46 9
O 9 1.5 21 26 42 49
O 8 1.5 22 26 53 153
O 7 1.5 23 26 44 -49
O 6 1.5 24 26 59 19
O 14 1.7 1 23 32 21
O 13 1.7 12 23 31 21
O 16 1.7 11 23 30 -21
O 15 1.7 10 23 29 -21
O 32 2.5 27 44 69 124
O 6 1.7 18 25 31 -14
O 30 2.5 25 44 71 -124
O 8 1.7 20 25 29 14
O 5 1.7 32 53 57 -105
O 24 1.7 31 43 43 -66
O 3 1.7 30 53 59 105
O 6 1.7 16 32 71 13 | Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 8.26 8.28 14.37 90 90 90 | Be Be Be Be Be Be Be Be Be Be Be Be Si Si Si Si Si Si Si Si Si Si Si Si Sb Sb Sb Sb Sb Sb Sb Sb O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 68 o o o 0 46 o o o 0 60 o + o 0 33 + o o 1 48 o o o 1 49 o + o 1 59 o o o 1 52 o + o 2 43 - o o 2 32 o o o 2 78 o o o 2 58 o o o 3 77 o - o 3 57 o o o 3 42 o - o 3 50 o o o 4 56 o o o 4 76 o o o 4 51 o o o 4 41 + o o 5 79 o o o 5 40 - o o 5 73 o o o 5 67 o o o 6 39 o o o 6 53 o + o 6 66 o o o 6 72 o o - 7 65 o o o 7 75 o o o 7 38 + o o 7 54 o o o 8 74 o o + 8 64 o o o 8 55 o - o 8 37 o o o 9 36 o o o 9 71 o o o 9 45 o o o 9 63 o o o 10 35 - o o 10 62 o - o 10 44 o o o 10 70 o o o 11 61 o o o 11 47 o o o 11 69 o o o 11 34 o o o 12 33 o o o 12 69 o o o 12 57 o + o 12 55 o o o 13 34 o o o 13 54 o o o 13 56 o o o 13 68 o o o 14 53 o o o 14 59 o - o 14 71 o o o 14 35 o o o 15 70 o o o 15 58 o o o 15 79 o o o 15 36 o o o 16 37 o o o 16 60 o o o 16 72 o - o 16 51 o o o 17 38 o o o 17 50 o o o 17 73 o o o 17 61 o o o 18 32 o o o 18 74 o + o 18 62 o o o 18 39 o o o 19 63 o o o 19 75 o o o 19 48 o o o 19 40 o o o 20 41 o o o 20 64 o o o 20 47 o o o 20 78 o o + 21 42 o - o 21 52 o o o 21 46 o - o 21 65 o o o 22 76 o o - 22 45 o o o 22 66 o o o 22 43 o o o 23 67 o o o 23 44 o + o 23 77 o o o 23 49 o + o 24 74 o o o 24 37 o o - 24 53 o o o 24 45 o o o 25 40 - o o 25 54 - o o 25 46 - o o 25 73 o o o 26 47 o o o 26 55 o o o 26 39 o o + 26 72 o o o 27 75 o o o 27 44 + o o 27 79 + o o 27 38 + o o 28 49 o o o 28 36 o o o 28 50 o o o 28 71 o o o 28 52 o o o 28 75 o o o 29 51 - o - 29 35 - o o 29 43 - o o 29 74 o o o 29 78 o o o 29 70 o o o 30 73 o o o 30 77 o o o 30 69 o o o 30 48 o o o 30 34 o o o 30 42 o o o 31 68 o o o 31 76 o o o 31 72 o o o 31 41 + o o 31 33 + o o 31 32 + o + | 8.3 8.3 14.4
90 90 90
Be
0.85 0.93 0.76
Be
0.66 0.92 0.40
Be
0.16 0.58 0.10
Be
0.34 0.08 0.60
Be
0.84 0.42 0.90
Be
0.16 0.61 0.42
Be
0.66 0.89 0.08
Be
0.84 0.39 0.58
Be
0.34 0.11 0.92
Be
0.65 0.43 0.26
Be
0.15 0.07 0.24
Be
0.35 0.57 0.74
Si
0.23 0.93 0.76
Si
0.73 0.57 0.74
Si
0.77 0.07 0.24
Si
0.27 0.43 0.26
Si
0.72 0.11 0.92
Si
0.22 0.39 0.58
Si
0.28 0.89 0.08
Si
0.78 0.61 0.42
Si
0.21 0.43 0.91
Si
0.71 0.07 0.59
Si
0.79 0.57 0.09
Si
0.29 0.93 0.41
Sb
0.50 0.24 0.09
Sb
0.00 0.74 0.59
Sb
0.50 0.76 0.91
Sb
1.00 0.26 0.41
Sb
0.55 0.25 0.42
Sb
0.05 0.25 0.08
Sb
0.45 0.75 0.58
Sb
0.95 0.75 0.92
O
0.16 0.75 0.04
O
0.04 0.90 0.79
O
0.54 0.60 0.71
O
0.96 0.10 0.21
O
0.46 0.40 0.29
O
0.53 0.17 0.95
O
0.03 0.33 0.55
O
0.47 0.83 0.05
O
0.97 0.67 0.45
O
0.02 0.50 0.89
O
0.52 1.00 0.61
O
0.98 0.50 0.11
O
0.17 0.07 0.36
O
0.67 0.43 0.14
O
0.83 0.93 0.64
O
0.33 0.57 0.86
O
0.66 0.75 0.46
O
0.48 0.00 0.39
O
0.34 0.25 0.54
O
0.84 0.25 0.96
O
0.74 0.07 0.48
O
0.66 0.06 0.14
O
0.84 0.56 0.64
O
0.34 0.94 0.86
O
0.74 0.42 0.81
O
0.24 0.08 0.69
O
0.26 0.58 0.19
O
0.76 0.92 0.31
O
0.74 0.05 0.81
O
0.24 0.45 0.69
O
0.26 0.95 0.19
O
0.76 0.55 0.31
O
0.23 0.25 0.88
O
0.73 0.25 0.62
O
0.77 0.75 0.12
O
0.27 0.75 0.38
O
0.79 0.74 0.79
O
0.29 0.76 0.71
O
0.21 0.26 0.21
O
0.71 0.24 0.29
O
0.73 0.93 0.97
O
0.23 0.57 0.53
O
0.27 0.07 0.03
O
0.77 0.43 0.47
O
0.76 0.57 0.98
O
0.26 0.93 0.52
O
0.24 0.43 0.02
O
0.16 0.44 0.36 | mb-mp-gap-000045 | P2_1/c
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
O (4e) [Be]O[Si].[Sb]
Be (4e) [O][Be][O].[O].[O]
Be (4e) [O][Be][O].[O].[O]
Be (4e) [O][Be][O].[O].[O]
Sb (4e) [O][Sb]([O])[O].[O].[O].[O]
Sb (4e) [O][Sb]([O])[O].[O].[O].[O]
Si (4e) [O][Si]([O])([O])[O]
Si (4e) [O][Si]([O])([O])[O]
Si (4e) [O][Si]([O])([O])[O] |
Mg12Si8 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si | data_Mg3Si2
_symmetry_space_group_name_H-M C2/c
_cell_length_a 7.82
_cell_length_b 7.3
_cell_length_c 6.87
_cell_angle_alpha 90.0
_cell_angle_beta 104.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Mg3Si2
_chemical_formula_sum 'Mg12 Si8'
_cell_volume 380.08
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_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 8 0.19 0.05 0.98 1.0
Mg Mg1 4 0.0 0.34 0.25 1.0
Si Si2 8 0.12 0.28 0.66 1.0
| data_Mg3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.74
_cell_length_b 5.35
_cell_length_c 5.35
_cell_angle_alpha 93.88
_cell_angle_beta 79.58
_cell_angle_gamma 100.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si2
_chemical_formula_sum 'Mg12 Si8'
_cell_volume 380.08
_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
Mg Mg0 1 0.01 0.36 0.24 1.0
Mg Mg1 1 0.99 0.64 0.76 1.0
Mg Mg2 1 0.13 0.16 0.66 1.0
Mg Mg3 1 0.87 0.84 0.34 1.0
Mg Mg4 1 0.74 0.74 0.86 1.0
Mg Mg5 1 0.26 0.26 0.14 1.0
Mg Mg6 1 0.51 0.36 0.24 1.0
Mg Mg7 1 0.49 0.64 0.76 1.0
Mg Mg8 1 0.63 0.16 0.66 1.0
Mg Mg9 1 0.37 0.84 0.34 1.0
Mg Mg10 1 0.24 0.74 0.86 1.0
Mg Mg11 1 0.76 0.26 0.14 1.0
Si Si12 1 0.17 0.66 0.4 1.0
Si Si13 1 0.83 0.34 0.6 1.0
Si Si14 1 0.08 0.9 0.16 1.0
Si Si15 1 0.92 0.1 0.84 1.0
Si Si16 1 0.67 0.66 0.4 1.0
Si Si17 1 0.33 0.34 0.6 1.0
Si Si18 1 0.58 0.9 0.16 1.0
Si Si19 1 0.42 0.1 0.84 1.0
| Mg
Mg 1 14.1
Mg 1 3.3 2 42
Mg 2 3.3 3 53 1 0
Mg 4 3.1 2 66 3 29
Mg 3 3.1 1 66 5 -40
Mg 6 3.5 5 22 3 -146
Mg 7 3.1 5 43 6 0
Mg 7 3.3 8 64 5 46
Mg 8 3.3 7 64 6 -46
Mg 10 3.1 3 46 8 -66
Mg 9 3.1 4 46 7 66
Si 1 2.7 11 23 10 -22
Si 2 2.7 12 23 9 22
Si 13 2.4 1 68 10 99
Si 14 2.4 2 68 9 -99
Si 7 2.7 5 23 4 -22
Si 8 2.7 6 23 3 22
Si 17 2.4 10 36 7 108
Si 18 2.4 9 36 8 -108 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Si Si Si Si Si Si Si Si 13.74 5.35 5.35 93 79 100 | Mg Mg Mg Mg Mg Mg Si Si Si Si 0 9 o + + 0 7 o o + 0 3 - o + 0 3 o o + 0 1 o + + 0 1 o o + 0 2 o + o 0 2 o o o 0 8 - o o 0 8 o o o 0 6 o o o 1 7 o o o 1 9 o o o 1 9 + o o 1 3 o o o 1 3 o - o 1 2 o o - 1 2 + o - 1 6 o o - 1 8 o - - 2 8 - o o 2 8 - - o 2 9 o o + 2 6 - o o 2 6 o o o 2 4 - o o 2 4 o o o 2 5 o o o 2 5 o - o 2 7 o o o 3 4 o + o 3 4 o o o 3 6 o o o 3 5 o o o 3 5 + o o 3 7 o o o 3 7 + o o 3 9 + + o 3 9 + o o 3 8 o o - 4 6 o o o 4 6 o - o 4 5 + - o 4 5 o - o 4 8 o - o 4 7 o o o 4 9 + o o 5 8 - o o 5 6 o o o 5 9 o + o 5 7 o + o 5 7 o o o 6 8 o o o 7 9 o o o | 13.7 5.3 5.3
93 79 100
Mg
0.01 0.36 0.24
Mg
0.99 0.64 0.76
Mg
0.13 0.16 0.66
Mg
0.87 0.84 0.34
Mg
0.74 0.74 0.86
Mg
0.26 0.26 0.14
Mg
0.51 0.36 0.24
Mg
0.49 0.64 0.76
Mg
0.63 0.16 0.66
Mg
0.37 0.84 0.34
Mg
0.24 0.74 0.86
Mg
0.76 0.26 0.14
Si
0.17 0.66 0.40
Si
0.83 0.34 0.60
Si
0.08 0.90 0.16
Si
0.92 0.10 0.84
Si
0.67 0.66 0.40
Si
0.33 0.34 0.60
Si
0.58 0.90 0.16
Si
0.42 0.10 0.84 | mb-mp-gap-000065 | C2/c
Mg (4e) [Mg]1[Si]2[Mg][Si@]34[Mg][Si]5[Si]1[Mg][Si@@]([Mg]2)([Mg]4)[Mg][Si]([Mg]5)[Mg]3
Si (8f) [Mg][Mg][Si]12([Mg][Mg])([Mg][Mg]1)[Mg][Si]2[Mg]
Mg (8f) [Mg][Si][Mg][Si]([Si]([Mg][Si][Mg])[Mg])[Mg][Si].[Mg] |
Ce8Se16 | Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se | data_CeSe2
_symmetry_space_group_name_H-M I4_1
_cell_length_a 13.28
_cell_length_b 13.28
_cell_length_c 8.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 80
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce16 Se32'
_cell_volume 1558.68
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x+1/2, z+1/4'
3 '-x+1/2, -y+1/2, z+1/2'
4 'y+1/2, -x, z+3/4'
5 'x+1/2, y+1/2, z+1/2'
6 '-y+1/2, x, z+3/4'
7 '-x, -y, z'
8 'y, -x+1/2, z+1/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 8 0.0 0.25 0.75 1.0
Ce Ce1 8 0.0 0.75 0.25 1.0
Se Se2 8 0.1 0.15 0.01 1.0
Se Se3 8 0.1 0.65 1.0 1.0
Se Se4 8 0.1 0.16 0.5 1.0
Se Se5 8 0.1 0.65 0.51 1.0
| data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84
_cell_length_b 10.38
_cell_length_c 10.38
_cell_angle_alpha 79.55
_cell_angle_beta 64.79
_cell_angle_gamma 64.79
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce8 Se16'
_cell_volume 779.34
_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
Ce Ce0 1 0.24 0.25 0.75 1.0
Ce Ce1 1 0.25 0.75 0.25 1.0
Ce Ce2 1 0.25 0.25 0.25 1.0
Ce Ce3 1 0.75 0.75 0.75 1.0
Ce Ce4 1 0.75 0.25 0.74 1.0
Ce Ce5 1 0.75 0.75 0.26 1.0
Ce Ce6 1 0.75 0.24 0.25 1.0
Ce Ce7 1 0.25 0.76 0.75 1.0
Se Se8 1 0.59 0.06 0.25 1.0
Se Se9 1 0.9 0.94 0.75 1.0
Se Se10 1 0.4 0.75 0.44 1.0
Se Se11 1 0.59 0.25 0.56 1.0
Se Se12 1 0.4 0.95 0.75 1.0
Se Se13 1 0.1 0.05 0.25 1.0
Se Se14 1 0.1 0.25 0.55 1.0
Se Se15 1 0.9 0.75 0.45 1.0
Se Se16 1 0.9 0.44 0.25 1.0
Se Se17 1 0.59 0.56 0.75 1.0
Se Se18 1 0.09 0.75 0.06 1.0
Se Se19 1 0.9 0.25 0.94 1.0
Se Se20 1 0.4 0.25 0.94 1.0
Se Se21 1 0.6 0.75 0.06 1.0
Se Se22 1 0.41 0.44 0.25 1.0
Se Se23 1 0.09 0.56 0.75 1.0
| Ce
Ce 1 6.6
Ce 2 5.1 1 51
Ce 1 8.1 2 66 3 150
Ce 1 4.4 4 35 2 127
Ce 2 4.4 4 35 5 -105
Ce 3 4.4 5 35 1 -179
Ce 4 4.4 6 64 2 -2
Se 7 2.8 3 39 1 90
Se 4 2.9 6 108 8 -136
Se 6 2.8 2 39 8 0
Se 5 2.8 1 39 7 0
Se 8 2.9 4 40 11 -91
Se 3 2.9 9 100 1 -106
Se 1 2.9 3 25 9 -137
Se 6 2.9 4 26 10 43
Se 7 2.9 6 25 12 -92
Se 4 2.9 8 40 5 0
Se 2 2.9 3 71 11 -178
Se 5 2.9 18 90 4 40
Se 1 2.9 5 39 12 180
Se 2 2.9 6 39 11 180
Se 3 2.9 7 39 2 1
Se 8 2.9 1 25 21 -138 | Ce Ce Ce Ce Ce Ce Ce Ce Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 8.84 10.38 10.38 79 64 64 | Ce Ce Se Se Se Se 0 5 + o - 0 5 o o - 0 4 + o o 0 4 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 2 - o o 1 5 o o o 1 3 o - o 1 3 - - o 1 4 o - o | 8.8 10.4 10.4
79 64 64
Ce
0.24 0.25 0.75
Ce
0.25 0.75 0.25
Ce
0.25 0.25 0.25
Ce
0.75 0.75 0.75
Ce
0.75 0.25 0.74
Ce
0.75 0.75 0.26
Ce
0.75 0.24 0.25
Ce
0.25 0.76 0.75
Se
0.59 0.06 0.25
Se
0.90 0.94 0.75
Se
0.40 0.75 0.44
Se
0.59 0.25 0.56
Se
0.40 0.95 0.75
Se
0.10 0.05 0.25
Se
0.10 0.25 0.55
Se
0.90 0.75 0.45
Se
0.90 0.44 0.25
Se
0.59 0.56 0.75
Se
0.09 0.75 0.06
Se
0.90 0.25 0.94
Se
0.40 0.25 0.94
Se
0.60 0.75 0.06
Se
0.41 0.44 0.25
Se
0.09 0.56 0.75 | mb-mp-gap-000070 | I4_1
Se (4b) [Ce]1[Se][Ce][Se]1.[Ce]
Se (4b) [Ce]1[Se][Ce][Se]1.[Ce]
Se (4b) [Ce]1[Se][Ce][Se]1.[Ce]
Se (4b) [Ce][Se][Ce].[Ce]
Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Ce (4b) [Se][Ce]([Se])([Se])([Se])([Se])[Se] |
Sn4Zr4 | Zr Zr Zr Zr Sn Sn Sn Sn | data_ZrSn
_symmetry_space_group_name_H-M Pnma
_cell_length_a 5.8
_cell_length_b 5.26
_cell_length_c 5.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural ZrSn
_chemical_formula_sum 'Zr4 Sn4'
_cell_volume 182.42
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 4 0.1 0.25 0.88 1.0
Sn Sn1 4 0.11 0.25 0.38 1.0
| data_ZrSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.8
_cell_length_b 5.26
_cell_length_c 5.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSn
_chemical_formula_sum 'Zr4 Sn4'
_cell_volume 182.42
_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
Zr Zr0 1 0.1 0.25 0.88 1.0
Zr Zr1 1 0.6 0.25 0.62 1.0
Zr Zr2 1 0.4 0.75 0.38 1.0
Zr Zr3 1 0.9 0.75 0.12 1.0
Sn Sn4 1 0.11 0.25 0.38 1.0
Sn Sn5 1 0.61 0.25 0.12 1.0
Sn Sn6 1 0.39 0.75 0.88 1.0
Sn Sn7 1 0.89 0.75 0.62 1.0
| Zr
Zr 1 3.3
Zr 2 3.3 1 83
Zr 3 3.3 2 83 1 180
Sn 1 3.0 3 46 2 -90
Sn 2 3.0 4 46 5 49
Sn 3 3.0 1 46 2 -90
Sn 4 3.0 2 46 3 90 | Zr Zr Zr Zr Sn Sn Sn Sn 5.8 5.26 5.97 90 90 90 | Zr Zr Zr Zr Sn Sn Sn Sn 0 7 - - o 0 7 - o o 0 3 - - + 0 3 - o + 0 1 - o o 0 1 o o o 0 5 - o + 0 5 o o + 0 6 o - o 0 6 o o o 0 4 o o o 0 4 o o + 1 2 o - o 1 2 o o o 1 6 o - o 1 6 o o o 1 4 o o o 1 4 + o o 1 7 o - o 1 7 o o o 1 5 o o o 1 5 o o + 2 4 o o o 2 4 o + o 2 6 o o - 2 6 o o o 2 3 - o o 2 3 o o o 2 7 - o o 2 7 o o o 2 5 o o o 2 5 o + o 3 5 o o o 3 5 o + o 3 7 o o - 3 7 o o o 3 6 o o - 3 6 + o - 3 4 + o o 3 4 + + o 4 7 - - o 4 7 - o o 4 5 - o o 4 5 o o o 5 6 o - - 5 6 o o - 6 7 - o o 6 7 o o o | 5.8 5.3 6.0
90 90 90
Zr
0.10 0.25 0.88
Zr
0.60 0.25 0.62
Zr
0.40 0.75 0.38
Zr
0.90 0.75 0.12
Sn
0.11 0.25 0.38
Sn
0.61 0.25 0.12
Sn
0.39 0.75 0.88
Sn
0.89 0.75 0.62 | mb-mp-gap-000072 | Pnma
Zr (4c) [Sn][Zr@@]12[Sn]3[Zr@]45[Sn][Zr@@]67[Sn]1[Zr]1893[Sn]2[Zr]1([Sn]4)([Sn@]568)[Sn]79
Sn (4c) [Zr]1234[Zr@]56[Sn@@]71[Zr@]18[Sn@@]96[Zr@]6%10[Sn@@]25[Zr]256[Sn@@]63[Zr]371[Zr@@]42[Sn@@]53[Zr]89%106 |
Mg6Sb6 | Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb | data_MgSb
_symmetry_space_group_name_H-M Cm
_cell_length_a 11.46
_cell_length_b 3.27
_cell_length_c 8.31
_cell_angle_alpha 90.0
_cell_angle_beta 104.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg6 Sb6'
_cell_volume 301.6
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_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 2 0.22 0.0 0.04 1.0
Mg Mg1 2 0.34 0.0 0.68 1.0
Mg Mg2 2 0.5 0.5 0.38 1.0
Sb Sb3 2 0.1 0.5 0.71 1.0
Sb Sb4 2 0.23 0.5 0.36 1.0
Sb Sb5 2 0.44 0.5 0.0 1.0
| data_MgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46
_cell_length_b 3.27
_cell_length_c 8.31
_cell_angle_alpha 90.0
_cell_angle_beta 104.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg6 Sb6'
_cell_volume 301.6
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34 0.0 0.68 1.0
Mg Mg1 1 0.5 0.5 0.38 1.0
Mg Mg2 1 0.22 0.0 0.04 1.0
Mg Mg3 1 0.84 0.5 0.68 1.0
Mg Mg4 1 1.0 0.0 0.38 1.0
Mg Mg5 1 0.72 0.5 0.04 1.0
Sb Sb6 1 0.94 0.0 0.0 1.0
Sb Sb7 1 0.1 0.5 0.71 1.0
Sb Sb8 1 0.23 0.5 0.36 1.0
Sb Sb9 1 0.44 0.5 0.0 1.0
Sb Sb10 1 0.6 0.0 0.71 1.0
Sb Sb11 1 0.73 0.0 0.36 1.0
| Mg
Mg 1 3.8
Mg 2 4.1 1 82
Mg 2 4.0 1 99 3 -153
Mg 4 3.8 2 99 1 128
Mg 5 4.1 2 46 4 -142
Sb 5 3.0 6 49 4 -178
Sb 1 3.2 2 112 3 -76
Sb 2 3.0 1 53 3 44
Sb 2 3.0 3 49 6 23
Sb 1 3.0 2 53 4 -17
Sb 5 3.0 4 53 6 -44 | Mg Mg Mg Mg Mg Mg Sb Sb Sb Sb Sb Sb 11.46 3.27 8.31 90 104 90 | Mg Mg Mg Sb Sb Sb 0 5 + o o 0 5 o o o 0 4 + o o 0 4 o o o 0 4 o - o 0 2 o o - 0 0 + o o 0 3 + o - 0 3 o o - 1 3 o o o 1 5 o o o 1 5 o - o 1 5 - - o 1 1 + o o 1 4 o - o 1 4 - - o 2 4 + o + 2 4 o o + 2 3 + + o 2 3 + o o 2 3 o o o 2 5 + o o 2 5 o o o 2 2 + o o 3 3 + o o 4 4 + o o 4 5 o o o 5 5 + o o | 11.5 3.3 8.3
90 104 90
Mg
0.34 0.00 0.68
Mg
0.50 0.50 0.38
Mg
0.22 0.00 0.04
Mg
0.84 0.50 0.68
Mg
1.00 0.00 0.38
Mg
0.72 0.50 0.04
Sb
0.94 0.00 0.00
Sb
0.10 0.50 0.71
Sb
0.23 0.50 0.36
Sb
0.44 0.50 0.00
Sb
0.60 0.00 0.71
Sb
0.73 0.00 0.36 | mb-mp-gap-000075 | Cm
Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg]
Sb (2a) [Mg][Sb]1[Mg][Sb]([Mg])[Mg][Sb][Mg][Sb]([Mg]1)[Mg]
Sb (2a) [Mg][Sb][Mg][Sb]([Mg][Sb][Mg])[Mg].[Mg]
Mg (2a) [Sb][Mg][Sb].[Sb][Mg][Sb].[Sb][Mg][Sb]
Mg (2a) [Sb][Mg][Sb]1[Mg][Sb]([Mg]1)[Mg][Sb].[Sb].[Sb].[Sb]
Mg (2a) [Sb][Mg][Sb][Mg][Sb][Mg][Sb][Mg][Sb].[Sb].[Sb] |
Ca4S44Sn20 | Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S | data_CaSn5S11
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 9.79
_cell_length_b 17.3
_cell_length_c 12.98
_cell_angle_alpha 90.0
_cell_angle_beta 130.79
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural CaSn5S11
_chemical_formula_sum 'Ca4 Sn20 S44'
_cell_volume 1665.03
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_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 4 0.12 0.57 0.78 1.0
Sn Sn1 4 0.03 0.17 0.17 1.0
Sn Sn2 4 0.23 0.67 0.2 1.0
Sn Sn3 4 0.28 0.17 0.56 1.0
Sn Sn4 4 0.48 0.67 0.58 1.0
Sn Sn5 4 0.49 0.01 0.26 1.0
S S6 4 0.01 0.24 0.99 1.0
S S7 4 0.03 0.09 0.35 1.0
S S8 4 0.18 0.05 0.16 1.0
S S9 4 0.23 0.75 0.86 1.0
S S10 4 0.24 0.58 0.51 1.0
S S11 4 0.24 0.24 0.87 1.0
S S12 4 0.25 0.59 0.04 1.0
S S13 4 0.28 0.08 0.72 1.0
S S14 4 0.48 0.58 0.91 1.0
S S15 4 0.48 0.59 0.4 1.0
S S16 4 0.49 0.24 0.26 1.0
| data_CaSn5S11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.79
_cell_length_b 9.91
_cell_length_c 17.3
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 97.64
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSn5S11
_chemical_formula_sum 'Ca4 Sn20 S44'
_cell_volume 1665.03
_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
Ca Ca0 1 0.66 0.78 0.43 1.0
Ca Ca1 1 0.16 0.28 0.07 1.0
Ca Ca2 1 0.34 0.22 0.57 1.0
Ca Ca3 1 0.84 0.72 0.93 1.0
Sn Sn4 1 0.47 0.7 0.17 1.0
Sn Sn5 1 0.97 0.2 0.33 1.0
Sn Sn6 1 0.53 0.3 0.83 1.0
Sn Sn7 1 0.03 0.8 0.67 1.0
Sn Sn8 1 0.86 0.83 0.17 1.0
Sn Sn9 1 0.36 0.33 0.33 1.0
Sn Sn10 1 0.14 0.17 0.83 1.0
Sn Sn11 1 0.64 0.67 0.67 1.0
Sn Sn12 1 0.6 0.08 0.17 1.0
Sn Sn13 1 0.1 0.58 0.33 1.0
Sn Sn14 1 0.4 0.92 0.83 1.0
Sn Sn15 1 0.9 0.42 0.67 1.0
Sn Sn16 1 0.73 0.44 0.17 1.0
Sn Sn17 1 0.23 0.94 0.33 1.0
Sn Sn18 1 0.27 0.56 0.83 1.0
Sn Sn19 1 0.77 0.06 0.67 1.0
Sn Sn20 1 0.27 0.76 0.51 1.0
Sn Sn21 1 0.77 0.26 0.99 1.0
Sn Sn22 1 0.73 0.24 0.49 1.0
Sn Sn23 1 0.23 0.74 0.01 1.0
S S24 1 0.53 0.51 0.26 1.0
S S25 1 0.03 0.01 0.24 1.0
S S26 1 0.47 0.49 0.74 1.0
S S27 1 0.97 0.99 0.76 1.0
S S28 1 0.87 0.63 0.26 1.0
S S29 1 0.37 0.13 0.24 1.0
S S30 1 0.13 0.37 0.74 1.0
S S31 1 0.63 0.87 0.76 1.0
S S32 1 0.23 0.74 0.24 1.0
S S33 1 0.73 0.24 0.26 1.0
S S34 1 0.77 0.26 0.76 1.0
S S35 1 0.27 0.76 0.74 1.0
S S36 1 0.64 0.86 0.25 1.0
S S37 1 0.14 0.36 0.25 1.0
S S38 1 0.36 0.14 0.75 1.0
S S39 1 0.86 0.64 0.75 1.0
S S40 1 0.56 0.28 0.08 1.0
S S41 1 0.06 0.78 0.42 1.0
S S42 1 0.44 0.72 0.92 1.0
S S43 1 0.94 0.22 0.58 1.0
S S44 1 0.3 0.54 0.09 1.0
S S45 1 0.8 0.04 0.41 1.0
S S46 1 0.7 0.46 0.91 1.0
S S47 1 0.2 0.96 0.59 1.0
S S48 1 0.92 0.41 0.08 1.0
S S49 1 0.42 0.91 0.42 1.0
S S50 1 0.08 0.59 0.92 1.0
S S51 1 0.58 0.09 0.58 1.0
S S52 1 0.77 0.01 0.08 1.0
S S53 1 0.27 0.51 0.42 1.0
S S54 1 0.23 0.99 0.92 1.0
S S55 1 0.73 0.49 0.58 1.0
S S56 1 0.41 0.9 0.09 1.0
S S57 1 0.91 0.4 0.41 1.0
S S58 1 0.59 0.1 0.91 1.0
S S59 1 0.09 0.6 0.59 1.0
S S60 1 0.68 0.65 0.09 1.0
S S61 1 0.18 0.15 0.41 1.0
S S62 1 0.32 0.35 0.91 1.0
S S63 1 0.82 0.85 0.59 1.0
S S64 1 0.02 0.84 0.05 1.0
S S65 1 0.52 0.34 0.45 1.0
S S66 1 0.98 0.16 0.95 1.0
S S67 1 0.48 0.66 0.55 1.0
| Ca
Ca 1 8.9
Ca 1 6.5 2 68
Ca 1 8.9 3 69 2 180
Sn 1 4.9 2 27 3 -173
Sn 1 7.0 3 67 5 -79
Sn 3 4.9 4 27 1 173
Sn 3 7.0 1 67 7 79
Sn 5 3.9 1 67 6 -71
Sn 3 4.3 5 20 2 18
Sn 7 3.9 3 67 8 71
Sn 1 4.3 7 20 4 -18
Sn 6 4.6 10 47 2 -23
Sn 10 3.8 5 65 2 -86
Sn 8 4.6 12 47 4 23
Sn 12 3.8 7 65 4 86
Sn 13 3.7 5 32 9 1
Sn 14 3.7 5 66 1 68
Sn 15 3.7 7 32 11 -1
Sn 16 3.7 7 66 3 -68
Sn 8 3.6 18 31 14 66
Sn 7 3.6 4 62 16 102
Sn 6 3.6 20 31 16 -66
Sn 5 3.6 2 62 14 -102
S 5 2.6 10 27 17 -34
S 2 3.9 10 60 13 92
S 7 2.6 12 27 19 34
S 4 3.9 12 60 15 -92
S 9 2.6 17 43 25 80
S 10 2.6 13 28 26 3
S 11 2.6 19 43 27 -80
S 12 2.6 15 28 28 -3
S 14 2.5 18 44 5 -24
S 13 2.5 17 44 6 24
S 16 2.5 20 44 7 24
S 15 2.5 19 44 8 -24
S 5 2.6 9 44 1 34
S 14 2.6 10 45 2 19
S 7 2.6 11 44 3 -34
S 16 2.6 12 45 4 -19
S 13 2.6 17 45 30 81
S 14 2.6 18 45 21 53
S 15 2.6 19 45 32 -81
S 16 2.6 20 45 23 -53
S 24 2.5 5 44 2 -4
S 23 2.5 6 44 34 93
S 22 2.5 7 44 4 4
S 21 2.5 8 44 36 -93
S 17 2.5 41 89 29 -140
S 21 2.5 18 43 1 23
S 19 2.5 43 89 31 140
S 23 2.5 20 43 3 -23
S 13 2.5 41 90 34 -105
S 14 2.5 10 44 21 -13
S 15 2.5 43 90 36 105
S 16 2.5 12 44 23 13
S 5 2.5 24 46 33 -90
S 6 2.5 23 46 34 90
S 7 2.5 22 46 35 90
S 8 2.5 21 46 36 -90
S 17 2.6 5 43 9 -51
S 10 2.6 3 49 30 57
S 19 2.6 7 43 11 51
S 12 2.6 1 49 32 -57
S 24 2.5 57 98 33 64
S 23 2.5 10 21 3 -48
S 22 2.5 59 98 35 -64
S 21 2.5 12 21 1 48 | Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 9.79 9.91 17.3 90 90 97 | Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 67 o o o 0 49 o o o 0 36 o o o 0 45 o + o 0 63 o o o 1 66 - o - 1 37 o o o 1 48 - o o 1 62 o o - 1 44 o o o 2 61 o o o 2 47 o - o 2 51 o o o 2 38 o o o 2 65 o o o 3 46 o o o 3 60 o o + 3 50 + o o 3 39 o o o 3 64 + o + 4 44 o o o 4 56 o o o 4 32 o o o 4 60 o o o 4 24 o o o 4 36 o o o 5 45 o o o 5 33 o o o 5 57 o o o 5 25 + o o 5 61 + o o 5 37 + o o 6 38 o o o 6 26 o o o 6 62 o o o 6 34 o o o 6 58 o o o 6 46 o o o 7 39 - o o 7 63 - o o 7 27 - o o 7 59 o o o 7 35 o o o 7 47 o o o 8 60 o o o 8 52 o + o 8 36 o o o 8 28 o o o 8 64 + o o 8 25 + + o 9 61 o o o 9 37 o o o 9 53 o o o 9 29 o o o 9 24 o o o 9 65 o o o 10 27 - - o 10 66 - o o 10 30 o o o 10 38 o o o 10 54 o - o 10 62 o o o 11 67 o o o 11 26 o o o 11 31 o o o 11 55 o o o 11 39 o o o 11 63 o o o 12 56 o - o 12 40 o o o 12 29 o o o 12 52 o o o 12 36 o - o 12 33 o o o 13 57 - o o 13 28 - o o 13 41 o o o 13 37 o o o 13 53 o o o 13 32 o o o 14 35 o o o 14 38 o + o 14 54 o o o 14 31 o o o 14 42 o o o 14 58 o + o 15 34 o o o 15 55 o o o 15 39 o o o 15 43 o o o 15 30 + o o 15 59 + o o 16 40 o o o 16 60 o o o 16 24 o o o 16 48 o o o 16 33 o o o 16 28 o o o 17 41 o o o 17 25 o + o 17 61 o + o 17 32 o o o 17 49 o o o 17 29 o + o 18 30 o o o 18 35 o o o 18 50 o o o 18 26 o o o 18 62 o o o 18 42 o o o 19 31 o - o 19 51 o o o 19 34 o o o 19 63 o - o 19 27 o - o 19 43 o o o 20 59 o o o 20 41 o o o 20 47 o o o 20 53 o o o 20 67 o o o 20 49 o o o 21 58 o o o 21 46 o o o 21 40 o o + 21 66 o o o 21 52 o o + 21 48 o o + 22 51 o o o 22 65 o o o 22 55 o o o 22 45 o o o 22 43 o o o 22 57 o o o 23 50 o o - 23 54 o o - 23 64 o o o 23 42 o o - 23 44 o o o 23 56 o o o | 9.8 9.9 17.3
90 90 97
Ca
0.66 0.78 0.43
Ca
0.16 0.28 0.07
Ca
0.34 0.22 0.57
Ca
0.84 0.72 0.93
Sn
0.47 0.70 0.17
Sn
0.97 0.20 0.33
Sn
0.53 0.30 0.83
Sn
0.03 0.80 0.67
Sn
0.86 0.83 0.17
Sn
0.36 0.33 0.33
Sn
0.14 0.17 0.83
Sn
0.64 0.67 0.67
Sn
0.60 0.08 0.17
Sn
0.10 0.58 0.33
Sn
0.40 0.92 0.83
Sn
0.90 0.42 0.67
Sn
0.73 0.44 0.17
Sn
0.23 0.94 0.33
Sn
0.27 0.56 0.83
Sn
0.77 0.06 0.67
Sn
0.27 0.76 0.51
Sn
0.77 0.26 0.99
Sn
0.73 0.24 0.49
Sn
0.23 0.74 0.01
S
0.53 0.51 0.26
S
0.03 0.01 0.24
S
0.47 0.49 0.74
S
0.97 0.99 0.76
S
0.87 0.63 0.26
S
0.37 0.13 0.24
S
0.13 0.37 0.74
S
0.63 0.87 0.76
S
0.23 0.74 0.24
S
0.73 0.24 0.26
S
0.77 0.26 0.76
S
0.27 0.76 0.74
S
0.64 0.86 0.25
S
0.14 0.36 0.25
S
0.36 0.14 0.75
S
0.86 0.64 0.75
S
0.56 0.28 0.08
S
0.06 0.78 0.42
S
0.44 0.72 0.92
S
0.94 0.22 0.58
S
0.30 0.54 0.09
S
0.80 0.04 0.41
S
0.70 0.46 0.91
S
0.20 0.96 0.59
S
0.92 0.41 0.08
S
0.42 0.91 0.42
S
0.08 0.59 0.92
S
0.58 0.09 0.58
S
0.77 0.01 0.08
S
0.27 0.51 0.42
S
0.23 0.99 0.92
S
0.73 0.49 0.58
S
0.41 0.90 0.09
S
0.91 0.40 0.41
S
0.59 0.10 0.91
S
0.09 0.60 0.59
S
0.68 0.65 0.09
S
0.18 0.15 0.41
S
0.32 0.35 0.91
S
0.82 0.85 0.59
S
0.02 0.84 0.05
S
0.52 0.34 0.45
S
0.98 0.16 0.95
S
0.48 0.66 0.55 | mb-mp-gap-000084 | P2_1/c
S (4e) [Ca][S]([Sn])[Sn]
S (4e) [S][Ca]S([Sn][S])([Sn])[Sn]
Ca (4e) [S][Ca][S].[S].[S].[S].[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
Sn (4e) [S][Sn]([S])([S])[S].[S].[S]
S (4e) [S][Sn]S[Sn].[S][Sn]
S (4e) [S][Sn][S@@]([Sn])[Ca].[S]
S (4e) [S][Sn][S@]([Sn])[Ca]
S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S]
S (4e) [S][Sn][S]([Sn]([S])[S])[Sn][S]
S (4e) [S][Sn][S]([Sn][S])[Sn]
S (4e) [S][Sn][S]([Sn][S])[Sn]
S (4e) [S][Sn][S]([Sn][S])[Sn].[S][Ca][S]
S (4e) [Sn][S]([Sn]([S])[S])[Sn] |
B6Co3Sm4 | Sm Sm Sm Sm Co Co Co B B B B B B | data_Sm4(CoB2)3
_symmetry_space_group_name_H-M R-3m
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 22.64
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural Sm4(CoB2)3
_chemical_formula_sum 'Sm12 Co9 B18'
_cell_volume 560.6
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 6 0.0 0.0 0.26 1.0
Sm Sm1 6 0.0 0.0 0.41 1.0
Co Co2 6 0.0 0.0 0.11 1.0
Co Co3 3 0.0 0.0 0.0 1.0
B B4 18 0.0 0.33 0.5 1.0
| data_Sm4(CoB2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 8.15
_cell_angle_alpha 70.86
_cell_angle_beta 70.86
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4(CoB2)3
_chemical_formula_sum 'Sm4 Co3 B6'
_cell_volume 186.87
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.26 0.26 0.23 1.0
Sm Sm1 1 0.74 0.74 0.77 1.0
Sm Sm2 1 0.41 0.41 0.77 1.0
Sm Sm3 1 0.59 0.59 0.23 1.0
Co Co4 1 0.0 0.0 0.0 1.0
Co Co5 1 0.11 0.11 0.66 1.0
Co Co6 1 0.89 0.89 0.34 1.0
B B7 1 0.17 0.83 0.5 1.0
B B8 1 0.83 0.5 0.5 1.0
B B9 1 0.5 0.17 0.5 1.0
B B10 1 0.17 0.5 0.5 1.0
B B11 1 0.5 0.83 0.5 1.0
B B12 1 0.83 0.17 0.5 1.0
| Sm
Sm 1 7.4
Sm 2 3.1 1 33
Sm 1 3.1 3 52 2 0
Co 1 3.5 4 151 3 180
Co 1 3.2 3 37 4 180
Co 2 3.2 4 37 3 -180
B 4 2.7 3 41 6 90
B 7 2.1 4 56 3 30
B 6 2.1 3 56 4 30
B 10 1.8 8 30 6 33
B 9 1.8 8 30 7 33
B 10 1.8 9 30 3 -114 | Sm Sm Sm Sm Co Co Co B B B B B B 5.35 5.35 8.15 70 70 60 | Sm Sm Sm Sm Co Co Co B B B B B B 0 6 - - o 0 6 - o o 0 6 o - o 0 5 o o o 0 7 o - o 0 12 - o o 0 3 - o o 0 3 o - o 0 3 o o o 0 8 - o o 0 9 o o o 0 11 o - o 0 10 o o o 1 8 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 9 o + o 1 5 o + o 1 5 + o o 1 5 + + o 1 11 o o o 1 10 + o o 1 7 + o o 1 12 o + o 1 6 o o o 2 9 o o o 2 5 o o o 2 5 + o o 2 5 o + o 2 10 o o o 2 7 o o o 2 12 o o o 2 11 o o o 2 8 o o o 3 10 o o o 3 9 o o o 3 6 o - o 3 6 - o o 3 6 o o o 3 7 o o o 3 12 o o o 3 8 o o o 3 11 o o o 4 6 - - o 4 5 o o - 5 7 o - o 5 12 - o o 5 8 - o o 5 11 o - o 5 10 o o o 5 9 o o o 6 11 o o o 6 8 o o o 6 9 o + o 6 10 + o o 6 7 + o o 6 12 o + o 7 10 o o o 7 12 - + o 7 11 o o o 8 12 o o o 8 11 o o o 8 10 + o o 9 11 o - o 9 10 o o o 9 12 o o o | 5.3 5.3 8.2
70 70 59
Sm
0.26 0.26 0.23
Sm
0.74 0.74 0.77
Sm
0.41 0.41 0.77
Sm
0.59 0.59 0.23
Co
0.00 0.00 0.00
Co
0.11 0.11 0.66
Co
0.89 0.89 0.34
B
0.17 0.83 0.50
B
0.83 0.50 0.50
B
0.50 0.17 0.50
B
0.17 0.50 0.50
B
0.50 0.83 0.50
B
0.83 0.17 0.50 | mb-mp-gap-000086 | R-3m
Co (1a) [Co]1[Co]2345[Sm@]67[Sm@@]84[Sm@@]49[Co]%10%11%121[Sm@@]1%13[Sm@@]3([Sm@]32[Sm@]56[Sm]([Sm@]%1013)[Sm@]74%11)[Sm]8[Sm@]9%12%13
Co (2c) B12B3[Co]4562B1B5B6B34.[Co]
Sm (2c) [Sm][B@]12B3[Co]4B3[B@]3([B@]5([B@@]2([Co]1[Co][Sm]([Co]4)[Co][Co]35)[Sm])[Sm])[Sm]
Sm (2c) [Sm][B@]12B3[Co]4[B@]53[Sm][B@]32[Co]1[Co][Sm]([Co]4)[Co][Co]1[B@]3([B@]51[Sm])[Sm]
B (6g) [B]1[Co]B2[B@@]31[B][Co]23 |
Fe2O10S2 | Fe Fe S S O O O O O O O O O O | data_FeSO5
_symmetry_space_group_name_H-M C2/c
_cell_length_a 7.38
_cell_length_b 7.36
_cell_length_c 7.11
_cell_angle_alpha 90.0
_cell_angle_beta 118.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural FeSO5
_chemical_formula_sum 'Fe4 S4 O20'
_cell_volume 339.95
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_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 4 0.0 0.0 0.0 1.0
S S1 4 0.0 0.38 0.75 1.0
O O2 8 0.0 0.26 0.58 1.0
O O3 8 0.18 0.5 0.84 1.0
O O4 4 0.0 0.07 0.25 1.0
| data_FeSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21
_cell_length_b 5.21
_cell_length_c 7.27
_cell_angle_alpha 109.06
_cell_angle_beta 112.92
_cell_angle_gamma 90.09
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSO5
_chemical_formula_sum 'Fe2 S2 O10'
_cell_volume 169.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.5 0.0 0.5 1.0
Fe Fe1 1 0.0 0.0 0.0 1.0
S S2 1 0.87 0.62 0.25 1.0
S S3 1 0.13 0.38 0.75 1.0
O O4 1 0.66 0.68 0.34 1.0
O O5 1 0.84 0.32 0.16 1.0
O O6 1 0.34 0.32 0.66 1.0
O O7 1 0.16 0.68 0.84 1.0
O O8 1 0.84 0.26 0.58 1.0
O O9 1 0.18 0.26 0.92 1.0
O O10 1 0.16 0.74 0.42 1.0
O O11 1 0.82 0.74 0.08 1.0
O O12 1 0.32 0.07 0.25 1.0
O O13 1 0.68 0.93 0.75 1.0
| Fe
Fe 1 3.6
S 2 4.9 1 69
S 1 3.4 2 91 3 105
O 3 1.5 1 55 2 75
O 3 1.5 5 106 2 -26
O 4 1.5 1 22 2 -90
O 4 1.5 7 106 1 180
O 1 2.0 7 90 5 42
O 4 1.5 8 110 7 119
O 5 2.9 7 48 8 -38
O 3 1.5 6 110 5 -119
O 2 1.9 1 17 9 0
O 11 2.7 5 60 7 67 | Fe Fe S S O O O O O O O O O O 5.21 5.21 7.27 109 112 90 | Fe Fe S S O O O O O O O O O O 0 10 o - o 0 12 o o o 0 6 o o o 0 4 o - o 0 13 o - o 0 8 o o o 1 13 - - - 1 11 - - o 1 5 - o o 1 7 o - - 1 9 o o - 1 12 o o o 2 11 o o o 2 4 o o o 2 5 o o o 2 10 + o o 3 8 - o o 3 7 o o o 3 6 o o o 3 9 o o o | 5.2 5.2 7.3
109 112 90
Fe
0.50 0.00 0.50
Fe
0.00 0.00 0.00
S
0.87 0.62 0.25
S
0.13 0.38 0.75
O
0.66 0.68 0.34
O
0.84 0.32 0.16
O
0.34 0.32 0.66
O
0.16 0.68 0.84
O
0.84 0.26 0.58
O
0.18 0.26 0.92
O
0.16 0.74 0.42
O
0.82 0.74 0.08
O
0.32 0.07 0.25
O
0.68 0.93 0.75 | mb-mp-gap-000088 | C2/c
Fe (2a) [O][Fe]([O])([O])([O])([O])[O]
O (2e) [Fe]O[Fe]
S (2e) [O]S(=O)(=O)[O]
O (4f) O=S
O (4f) [S]O[Fe] |
CoLi5Mn2O8 | Li Li Li Li Li Mn Mn Co O O O O O O O O | data_Li5Mn2CoO8
_symmetry_space_group_name_H-M P2/m
_cell_length_a 5.23
_cell_length_b 2.89
_cell_length_c 9.69
_cell_angle_alpha 90.0
_cell_angle_beta 99.18
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 10
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 144.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
loop_
_atom_site_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 2 0.24 0.0 0.74 1.0
Li Li1 2 0.26 0.5 0.26 1.0
Li Li2 1 0.5 0.0 0.5 1.0
Mn Mn3 1 0.0 0.0 0.0 1.0
Mn Mn4 1 0.5 0.5 0.0 1.0
Co Co5 1 0.0 0.5 0.5 1.0
O O6 2 0.1 0.5 0.88 1.0
O O7 2 0.11 0.0 0.39 1.0
O O8 2 0.32 0.5 0.61 1.0
O O9 2 0.4 0.0 0.12 1.0
| data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89
_cell_length_b 5.23
_cell_length_c 9.69
_cell_angle_alpha 99.18
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 144.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.5 0.26 0.26 1.0
Li Li1 1 0.5 0.74 0.74 1.0
Li Li2 1 0.0 0.76 0.26 1.0
Li Li3 1 0.0 0.24 0.74 1.0
Li Li4 1 0.0 0.5 0.5 1.0
Mn Mn5 1 0.0 0.0 0.0 1.0
Mn Mn6 1 0.5 0.5 0.0 1.0
Co Co7 1 0.5 0.0 0.5 1.0
O O8 1 0.5 0.9 0.12 1.0
O O9 1 0.5 0.32 0.61 1.0
O O10 1 0.0 0.4 0.12 1.0
O O11 1 0.0 0.89 0.61 1.0
O O12 1 0.5 0.68 0.39 1.0
O O13 1 0.5 0.1 0.88 1.0
O O14 1 0.0 0.11 0.39 1.0
O O15 1 0.0 0.6 0.88 1.0
| Li
Li 1 4.9
Li 1 3.0 2 71
Li 2 3.0 1 71 3 118
Li 2 2.8 1 31 3 59
Mn 1 3.0 3 93 5 125
Mn 6 3.0 1 60 3 54
Co 4 2.8 1 32 5 -180
O 7 2.2 3 47 1 -131
O 8 1.8 4 45 5 54
O 7 2.0 3 44 1 58
O 2 2.1 5 48 10 177
O 3 2.0 5 47 1 -66
O 4 2.2 10 93 8 89
O 8 1.9 1 48 5 57
O 4 2.1 2 47 14 82 | Li Li Li Li Li Mn Mn Co O O O O O O O O 2.89 5.23 9.69 99 90 90 | Li Li Li Li Li Mn Mn Co O O O O O O O O 0 14 o o o 0 14 + o o 0 10 o o o 0 10 + o o 0 8 o - o 0 12 o o o 1 15 o o o 1 15 + o o 1 11 o o o 1 11 + o o 1 9 o o o 1 13 o + o 2 12 - o o 2 12 o o o 2 8 - o o 2 8 o o o 2 10 o o o 2 14 o + o 3 13 - o o 3 13 o o o 3 9 - o o 3 9 o o o 3 11 o - o 3 15 o o o 4 9 - o o 4 9 o o o 4 12 - o o 4 12 o o o 4 14 o o o 4 11 o o o 5 8 - - o 5 8 o - o 5 13 - o - 5 13 o o - 5 15 o - - 5 10 o o o 6 10 o o o 6 10 + o o 6 15 o o - 6 15 + o - 6 13 o o - 6 8 o o o 7 11 o - o 7 11 + - o 7 14 o o o 7 14 + o o 7 12 o - o 7 9 o o o | 2.9 5.2 9.7
99 90 90
Li
0.50 0.26 0.26
Li
0.50 0.74 0.74
Li
0.00 0.76 0.26
Li
0.00 0.24 0.74
Li
0.00 0.50 0.50
Mn
0.00 0.00 0.00
Mn
0.50 0.50 0.00
Co
0.50 0.00 0.50
O
0.50 0.90 0.12
O
0.50 0.32 0.61
O
0.00 0.40 0.12
O
0.00 0.89 0.61
O
0.50 0.68 0.39
O
0.50 0.10 0.88
O
0.00 0.11 0.39
O
0.00 0.60 0.88 | mb-mp-gap-000103 | P2/m
Mn (1a) [O][Mn]([O])([O])([O])([O])[O]
Mn (1e) [O][Mn]([O])([O])([O])([O])[O]
Co (1f) [O][Co]([O])([O])([O])([O])[O]
Li (1g) [Li][O].[O].[O].[O].[O].[O]
O (2m) [Li][Co]O[Co].[Li][Li].[Li]
Li (2m) [Li][O].[O].[O].[O].[O].[O]
O (2m) [Mn][Mn]O[Mn].[Li][Li].[Li]
O (2n) [Li][Co]O[Li].[Li][Li].[Li]
Li (2n) [Li][O].[O].[O].[O].[O].[O]
O (2n) [Mn][Mn]O[Mn].[Li][Li].[Li] |
Cu3PbScSe4 | Sc Cu Cu Cu Pb Se Se Se Se | data_ScCu3PbSe4
_symmetry_space_group_name_H-M P-43m
_cell_length_a 6.14
_cell_length_b 6.14
_cell_length_c 6.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 215
_chemical_formula_structural ScCu3PbSe4
_chemical_formula_sum 'Sc1 Cu3 Pb1 Se4'
_cell_volume 231.53
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.0 0.0 0.0 1.0
Cu Cu1 3 0.0 0.0 0.5 1.0
Pb Pb2 1 0.5 0.5 0.5 1.0
Se Se3 4 0.23 0.23 0.23 1.0
| data_ScCu3PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14
_cell_length_b 6.14
_cell_length_c 6.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu3PbSe4
_chemical_formula_sum 'Sc1 Cu3 Pb1 Se4'
_cell_volume 231.53
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.0 0.0 0.0 1.0
Cu Cu1 1 0.0 0.5 0.0 1.0
Cu Cu2 1 0.0 0.0 0.5 1.0
Cu Cu3 1 0.5 0.0 0.0 1.0
Pb Pb4 1 0.5 0.5 0.5 1.0
Se Se5 1 0.23 0.23 0.23 1.0
Se Se6 1 0.77 0.77 0.23 1.0
Se Se7 1 0.23 0.77 0.77 1.0
Se Se8 1 0.77 0.23 0.77 1.0
| Sc
Cu 1 3.1
Cu 1 3.1 2 90
Cu 1 3.1 2 90 3 -90
Pb 2 4.3 3 60 4 -71
Se 1 2.5 2 55 3 -45
Se 5 2.8 6 109 2 -60
Se 5 2.8 6 109 7 120
Se 5 2.8 6 109 7 -120 | Sc Cu Cu Cu Pb Se Se Se Se 6.14 6.14 6.14 90 90 90 | Sc Cu Cu Cu Pb Se Se Se Se 0 6 - - o 0 8 - o - 0 7 o - - 0 5 o o o 0 1 o o o 0 1 o - o 0 2 o o o 0 2 o o - 0 3 o o o 0 3 - o o 1 8 - o - 1 6 - o o 1 5 o o o 1 7 o o - 2 6 - - o 2 8 - o o 2 7 o - o 2 5 o o o 3 7 o - - 3 5 o o o 3 6 o - o 3 8 o o - 4 5 o o o 4 7 o o o 4 8 o o o 4 6 o o o | 6.1 6.1 6.1
90 90 90
Sc
0.00 0.00 0.00
Cu
0.00 0.50 0.00
Cu
0.00 0.00 0.50
Cu
0.50 0.00 0.00
Pb
0.50 0.50 0.50
Se
0.23 0.23 0.23
Se
0.77 0.77 0.23
Se
0.23 0.77 0.77
Se
0.77 0.23 0.77 | mb-mp-gap-000105 | P-43m
Sc (1a) [Cu][Se][Sc]12([Cu])([Se][Cu][Se]1)[Cu][Se]2.[Cu].[Cu]
Pb (1b) [Se][Pb]([Se])([Se])[Se]
Cu (3d) [Se]1[Sc]2[Cu]341([Se]2)[Se][Sc]4[Se]3
Se (4e) [Cu][Sc]1([Cu])[Se][Cu]1.[Pb] |
Mo4Na4O20Zn4 | Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O | data_NaZnMoO5
_symmetry_space_group_name_H-M Pna2_1
_cell_length_a 7.98
_cell_length_b 9.37
_cell_length_c 6.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 33
_chemical_formula_structural NaZnMoO5
_chemical_formula_sum 'Na4 Zn4 Mo4 O20'
_cell_volume 463.56
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_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 4 0.14 0.82 0.16 1.0
Zn Zn1 4 0.01 0.5 0.4 1.0
Mo Mo2 4 0.12 0.17 0.15 1.0
O O3 4 0.05 0.95 0.66 1.0
O O4 4 0.11 0.28 0.91 1.0
O O5 4 0.11 0.29 0.39 1.0
O O6 4 0.12 0.57 0.15 1.0
O O7 4 0.19 0.56 0.65 1.0
| data_NaZnMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.2
_cell_length_b 7.98
_cell_length_c 9.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnMoO5
_chemical_formula_sum 'Na4 Zn4 Mo4 O20'
_cell_volume 463.56
_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
Na Na0 1 0.66 0.86 0.18 1.0
Na Na1 1 0.16 0.14 0.82 1.0
Na Na2 1 0.16 0.64 0.68 1.0
Na Na3 1 0.66 0.36 0.32 1.0
Zn Zn4 1 0.4 0.01 0.5 1.0
Zn Zn5 1 0.9 0.99 0.5 1.0
Zn Zn6 1 0.9 0.49 1.0 1.0
Zn Zn7 1 0.4 0.51 0.0 1.0
Mo Mo8 1 0.15 0.62 0.33 1.0
Mo Mo9 1 0.65 0.38 0.67 1.0
Mo Mo10 1 0.65 0.88 0.83 1.0
Mo Mo11 1 0.15 0.12 0.17 1.0
O O12 1 0.91 0.61 0.22 1.0
O O13 1 0.41 0.39 0.78 1.0
O O14 1 0.41 0.89 0.72 1.0
O O15 1 0.91 0.11 0.28 1.0
O O16 1 0.39 0.61 0.21 1.0
O O17 1 0.89 0.39 0.79 1.0
O O18 1 0.89 0.89 0.71 1.0
O O19 1 0.39 0.11 0.29 1.0
O O20 1 0.16 0.95 0.05 1.0
O O21 1 0.66 0.05 0.95 1.0
O O22 1 0.66 0.55 0.55 1.0
O O23 1 0.16 0.45 0.45 1.0
O O24 1 0.65 0.38 0.07 1.0
O O25 1 0.15 0.62 0.93 1.0
O O26 1 0.15 0.12 0.57 1.0
O O27 1 0.65 0.88 0.43 1.0
O O28 1 0.15 0.81 0.44 1.0
O O29 1 0.65 0.19 0.56 1.0
O O30 1 0.65 0.69 0.94 1.0
O O31 1 0.15 0.31 0.06 1.0
| Na
Na 1 8.8
Na 2 4.2 1 35
Na 1 4.2 3 59 2 0
Zn 2 3.5 4 35 3 159
Zn 1 3.5 4 92 3 64
Zn 3 5.6 2 69 6 -38
Zn 4 3.5 1 55 5 85
Mo 3 3.4 8 15 4 -168
Mo 4 3.4 7 15 5 33
Mo 6 3.5 7 35 3 52
Mo 5 3.5 8 35 4 -173
O 1 2.6 4 38 8 -113
O 10 1.8 2 35 3 37
O 11 1.8 3 35 6 61
O 4 2.6 5 74 13 62
O 9 1.8 8 30 1 -27
O 10 1.8 7 30 14 -160
O 11 1.8 6 30 15 160
O 12 1.8 5 30 4 27
O 1 3.4 17 68 9 -65
O 2 3.4 18 44 14 -154
O 10 1.8 4 53 14 -88
O 9 1.8 3 53 17 88
O 8 1.9 4 37 17 153
O 3 2.3 14 68 15 -83
O 5 1.9 2 38 24 -44
O 6 1.9 1 38 23 -44
O 9 1.8 3 53 24 -180
O 10 1.8 5 25 4 -64
O 11 1.8 7 25 15 52
O 12 1.8 8 25 20 166 | Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 6.2 7.98 9.37 90 90 90 | Na Na Na Na Zn Zn Zn Zn Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 0 30 o o - 0 16 o o o 0 19 o + o 0 27 o o o 0 12 o o o 0 21 o + - 0 15 o + o 1 26 o o o 1 18 - - o 1 17 - o o 1 31 o o + 1 14 o - o 1 20 o - + 1 13 o o o 2 25 o o o 2 17 - o o 2 28 o o o 2 18 - o o 2 23 o o o 2 13 o o o 2 14 o o o 3 19 o o o 3 29 o o o 3 24 o o o 3 16 o o o 3 15 o o o 3 12 o o o 3 22 o o o 4 28 o - o 4 19 o o o 4 26 o o o 4 27 o - o 4 14 o - o 4 29 o o o 5 27 o o o 5 18 o o o 5 29 o + o 5 28 + o o 5 15 o + o 5 26 + + o 6 17 o o o 6 24 o o + 6 30 o o o 6 31 + o + 6 25 + o o 6 12 o o + 7 31 o o o 7 25 o o - 7 16 o o o 7 13 o o - 7 24 o o o 7 30 o o - 8 12 - o o 8 28 o o o 8 16 o o o 8 23 o o o 9 29 o o o 9 13 o o o 9 22 o o o 9 17 o o o 10 30 o o o 10 14 o o o 10 18 o o o 10 21 o + o 11 15 - o o 11 31 o o o 11 20 o - o 11 19 o o o | 6.2 8.0 9.4
90 90 90
Na
0.66 0.86 0.18
Na
0.16 0.14 0.82
Na
0.16 0.64 0.68
Na
0.66 0.36 0.32
Zn
0.40 0.01 0.50
Zn
0.90 0.99 0.50
Zn
0.90 0.49 1.00
Zn
0.40 0.51 0.00
Mo
0.15 0.62 0.33
Mo
0.65 0.38 0.67
Mo
0.65 0.88 0.83
Mo
0.15 0.12 0.17
O
0.91 0.61 0.22
O
0.41 0.39 0.78
O
0.41 0.89 0.72
O
0.91 0.11 0.28
O
0.39 0.61 0.21
O
0.89 0.39 0.79
O
0.89 0.89 0.71
O
0.39 0.11 0.29
O
0.16 0.95 0.05
O
0.66 0.05 0.95
O
0.66 0.55 0.55
O
0.16 0.45 0.45
O
0.65 0.38 0.07
O
0.15 0.62 0.93
O
0.15 0.12 0.57
O
0.65 0.88 0.43
O
0.15 0.81 0.44
O
0.65 0.19 0.56
O
0.65 0.69 0.94
O
0.15 0.31 0.06 | mb-mp-gap-000107 | Pna2_1
O (4a) O=[Mo]
Mo (4a) [O][Mo]([O])([O])[O]
Na (4a) [O][Na].[O].[O].[O].[O].[O].[O]
Zn (4a) [O][Zn]([O])([O])([O])([O])[O]
O (4a) [Zn]O[Mo]
O (4a) [Zn]O[Mo]
O (4a) [Zn]O[Mo].[Zn]
O (4a) [Zn]O[Zn].[Na] |
Mn6Si6V4 | Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si | data_Mn3V2Si3
_symmetry_space_group_name_H-M P6_3/mcm
_cell_length_a 7.07
_cell_length_b 7.07
_cell_length_c 4.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 193
_chemical_formula_structural Mn3V2Si3
_chemical_formula_sum 'Mn6 V4 Si6'
_cell_volume 207.46
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z+1/2'
16 'x, x-y, z+1/2'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z+1/2'
20 '-y, -x, z+1/2'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z+1/2'
24 '-x+y, y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 6 0.0 0.26 0.25 1.0
V V1 4 0.33 0.67 0.0 1.0
Si Si2 6 0.0 0.38 0.75 1.0
| data_Mn3V2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07
_cell_length_b 7.07
_cell_length_c 4.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.11
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3V2Si3
_chemical_formula_sum 'Mn6 V4 Si6'
_cell_volume 207.22
_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
Mn Mn0 1 0.74 0.74 0.25 1.0
Mn Mn1 1 0.26 1.0 0.25 1.0
Mn Mn2 1 1.0 0.26 0.25 1.0
Mn Mn3 1 0.26 0.26 0.75 1.0
Mn Mn4 1 0.74 0.0 0.75 1.0
Mn Mn5 1 0.0 0.74 0.75 1.0
V V6 1 0.67 0.33 0.5 1.0
V V7 1 0.33 0.67 0.5 1.0
V V8 1 0.33 0.67 1.0 1.0
V V9 1 0.67 0.33 1.0 1.0
Si Si10 1 0.38 0.38 0.25 1.0
Si Si11 1 0.62 0.0 0.25 1.0
Si Si12 1 0.0 0.62 0.25 1.0
Si Si13 1 0.62 0.62 0.75 1.0
Si Si14 1 0.38 1.0 0.75 1.0
Si Si15 1 1.0 0.38 0.75 1.0
| Mn
Mn 1 4.6
Mn 1 4.6 2 161
Mn 1 4.1 3 82 2 36
Mn 3 3.0 4 53 1 158
Mn 2 3.0 4 53 1 -158
V 5 2.9 3 59 1 8
V 6 2.9 2 59 1 -8
V 8 2.4 6 66 4 -55
V 7 2.4 5 66 4 55
Si 7 2.5 8 36 1 -90
Si 3 2.4 7 56 5 66
Si 2 2.4 8 56 6 -66
Si 9 2.5 10 36 8 -35
Si 6 2.4 8 56 9 72
Si 5 2.4 7 56 10 -72 | Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 7.07 7.07 4.8 90 90 120 | Mn Mn Mn Mn Mn Mn V V V V Si Si Si Si Si Si 0 10 o o o 0 13 o o - 0 13 o o o 0 8 o o - 0 7 o o o 0 11 o + o 0 4 o + - 0 4 o + o 0 12 + o o 0 5 + o - 0 5 + o o 0 9 o o - 0 6 o o o 1 5 o o - 1 5 o o o 1 12 o o o 1 3 o + - 1 3 o + o 1 10 o + o 1 8 o o - 1 7 o o o 1 9 o + - 1 14 o o - 1 14 o o o 1 11 o + o 1 6 o + o 2 4 o o - 2 4 o o o 2 11 o o o 2 15 o o - 2 15 o o o 2 9 o o - 2 12 + o o 2 6 o o o 2 3 + o - 2 3 + o o 2 8 + o - 2 10 + o o 2 7 + o o 3 7 o o o 3 15 - o o 3 8 o o o 3 14 o - o 3 13 o o o 3 10 o o o 3 10 o o + 3 6 o o o 3 9 o o o 4 11 o o o 4 11 o o + 4 7 o - o 4 14 o - o 4 8 o - o 4 6 o o o 4 9 o o o 4 13 o - o 4 15 o o o 5 6 - o o 5 13 - o o 5 9 - o o 5 12 o o o 5 12 o o + 5 7 o o o 5 8 o o o 5 15 - o o 5 14 o o o 6 9 o o - 6 9 o o o 6 14 o - o 6 10 o o o 6 13 o o o 6 11 o o o 6 12 + o o 6 15 o o o 7 12 o o o 7 8 o o - 7 8 o o o 7 15 - o o 7 14 o o o 7 10 o o o 7 13 o o o 7 11 o + o 8 15 - o o 8 12 o o + 8 14 o o o 8 13 o o o 8 10 o o + 8 11 o + + 9 14 o - o 9 13 o o o 9 10 o o + 9 11 o o + 9 15 o o o 9 12 + o + 10 13 o o - 10 13 o o o 11 14 o - - 11 14 o - o 12 15 - o - 12 15 - o o | 7.1 7.1 4.8
90 90 120
Mn
0.74 0.74 0.25
Mn
0.26 1.00 0.25
Mn
1.00 0.26 0.25
Mn
0.26 0.26 0.75
Mn
0.74 0.00 0.75
Mn
0.00 0.74 0.75
V
0.67 0.33 0.50
V
0.33 0.67 0.50
V
0.33 0.67 1.00
V
0.67 0.33 1.00
Si
0.38 0.38 0.25
Si
0.62 0.00 0.25
Si
0.00 0.62 0.25
Si
0.62 0.62 0.75
Si
0.38 1.00 0.75
Si
1.00 0.38 0.75 | mb-mp-gap-000108 | Cmcm
Si (2c) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163
Mn (2c) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@@]87[Mn@@]%15([Mn]356%13)[Mn]%16921
V (4e) [Mn@]123[Si@@]45[Mn]673[Si]382[V]29%10%11[Si@]%121[Mn@]14[Mn]42%12[Si]2%121[V]1%1356[V]5392[Si]271[Mn]18%10[Mn]%12%132[Si]%11451
Si (4g) [Mn]123[Mn]4567[Mn]89%101[V]1%112[Si]2%1269[V]634[V]372[Mn]58[V]%101%12[Mn]%1163
Mn (4g) [V]12345[Mn]6789%10%11[Si]%12%131[V]1%1448[Si]4837[Mn]375[Si]526[V]26%13[Si]%13%15%169[V]9%10%122[Si]2%111[Mn]1%144[Mn@]87[Mn@]%15([Mn]356%13)[Mn]%16921 |
Cl4Hg4N4 | Hg Hg Hg Hg N N N N Cl Cl Cl Cl | data_HgNCl
_symmetry_space_group_name_H-M Pmmn
_cell_length_a 7.95
_cell_length_b 13.03
_cell_length_c 4.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 59
_chemical_formula_structural HgNCl
_chemical_formula_sum 'Hg4 N4 Cl4'
_cell_volume 415.75
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z'
4 '-x+1/2, y+1/2, -z'
5 '-x+1/2, -y+1/2, -z'
6 'x+1/2, y+1/2, -z'
7 '-x, y, z'
8 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 4 0.25 0.25 0.0 1.0
N N1 4 0.0 0.04 0.98 1.0
Cl Cl2 4 0.0 0.29 0.49 1.0
| data_HgNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03
_cell_length_b 7.95
_cell_length_c 4.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgNCl
_chemical_formula_sum 'Hg4 N4 Cl4'
_cell_volume 415.75
_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
Hg Hg0 1 0.5 0.5 0.0 1.0
Hg Hg1 1 0.0 0.5 0.0 1.0
Hg Hg2 1 0.5 0.0 0.0 1.0
Hg Hg3 1 0.0 0.0 0.0 1.0
N N4 1 0.71 0.75 0.98 1.0
N N5 1 0.79 0.75 0.98 1.0
N N6 1 0.29 0.25 0.02 1.0
N N7 1 0.21 0.25 0.02 1.0
Cl Cl8 1 0.04 0.75 0.49 1.0
Cl Cl9 1 0.46 0.75 0.49 1.0
Cl Cl10 1 0.96 0.25 0.51 1.0
Cl Cl11 1 0.54 0.25 0.51 1.0
| Hg
Hg 1 6.5
Hg 1 4.0 2 90
Hg 2 4.0 3 59 1 180
N 1 5.2 3 113 2 125
N 5 1.1 1 122 3 75
N 1 3.4 3 54 2 2
N 7 1.1 4 28 2 3
Cl 2 2.8 8 104 7 -48
Cl 1 2.8 5 46 6 -154
Cl 6 4.9 5 116 1 -38
Cl 1 2.9 3 47 7 103 | Hg Hg Hg Hg N N N N Cl Cl Cl Cl 13.03 7.95 4.01 90 90 90 | Cl Cl Hg Hg N N 0 3 - o o 0 3 o o o 0 2 o + + 0 2 + + + 1 2 o o o 1 2 + o o 1 3 - o o 1 3 o o o 2 5 o - - 2 4 o o o 3 5 + o o 3 4 + o o 4 5 o o - | 13.0 8.0 4.0
90 90 90
Hg
0.50 0.50 0.00
Hg
0.00 0.50 0.00
Hg
0.50 0.00 0.00
Hg
0.00 0.00 0.00
N
0.71 0.75 0.98
N
0.79 0.75 0.98
N
0.29 0.25 0.02
N
0.21 0.25 0.02
Cl
0.04 0.75 0.49
Cl
0.46 0.75 0.49
Cl
0.96 0.25 0.51
Cl
0.54 0.25 0.51 | mb-mp-gap-000111 | Pmmn
Hg (4c) [N].[N].[Cl].[Cl].[Cl].[Cl].[Hg]
N (4e) N#N
Cl (4e) [N].[Cl].[Hg].[Hg].[Hg].[Hg] |
Ce6Tm2 | Ce Ce Ce Ce Ce Ce Tm Tm | data_Ce3Tm
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 6.97
_cell_length_b 6.97
_cell_length_c 5.71
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ce3Tm
_chemical_formula_sum 'Ce6 Tm2'
_cell_volume 239.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 6 0.17 0.33 0.25 1.0
Tm Tm1 2 0.33 0.67 0.75 1.0
| data_Ce3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97
_cell_length_b 6.97
_cell_length_c 5.71
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Tm
_chemical_formula_sum 'Ce6 Tm2'
_cell_volume 239.98
_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
Ce Ce0 1 0.17 0.33 0.25 1.0
Ce Ce1 1 0.67 0.83 0.25 1.0
Ce Ce2 1 0.17 0.83 0.25 1.0
Ce Ce3 1 0.83 0.67 0.75 1.0
Ce Ce4 1 0.33 0.17 0.75 1.0
Ce Ce5 1 0.83 0.17 0.75 1.0
Tm Tm6 1 0.33 0.67 0.75 1.0
Tm Tm7 1 0.67 0.33 0.25 1.0
| Ce
Ce 1 3.5
Ce 1 3.5 2 60
Ce 2 3.5 1 90 3 125
Ce 4 3.5 1 45 2 -180
Ce 4 3.5 5 60 2 -125
Tm 5 3.5 4 60 1 -55
Tm 2 3.5 1 60 5 55 | Ce Ce Ce Ce Ce Ce Tm Tm 6.97 6.97 5.71 90 90 120 | Ce Ce Ce Ce Ce Ce Tm Tm 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | 7.0 7.0 5.7
90 90 119
Ce
0.17 0.33 0.25
Ce
0.67 0.83 0.25
Ce
0.17 0.83 0.25
Ce
0.83 0.67 0.75
Ce
0.33 0.17 0.75
Ce
0.83 0.17 0.75
Tm
0.33 0.67 0.75
Tm
0.67 0.33 0.25 | mb-mp-gap-000116 | P6_3/mmc
Tm (2d) [Ce]1234[Ce]567[Ce]82[Ce]29[Ce]%10%111[Tm]1%1246[Ce]467[Ce]89[Ce]7%126[Ce]2%101[Ce]1%11[Ce]35[Ce]471
Ce (6h) [Ce]12345[Tm]678[Ce]9%103[Ce]3%112[Tm]2%121[Ce@@]1%13[Ce@@]6([Ce@@]67[Tm]5%10%11[Ce@@]216)[Ce@]18[Tm]493[Ce@]%12%131 |
Co6Sn2 | Co Co Co Co Co Co Sn Sn | data_Co3Sn
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 4.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Co3Sn
_chemical_formula_sum 'Co6 Sn2'
_cell_volume 103.69
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_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 6 0.16 0.32 0.25 1.0
Sn Sn1 2 0.33 0.67 0.75 1.0
| data_Co3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 4.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Sn
_chemical_formula_sum 'Co6 Sn2'
_cell_volume 103.7
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.16 0.32 0.25 1.0
Co Co1 1 0.68 0.84 0.25 1.0
Co Co2 1 0.16 0.84 0.25 1.0
Co Co3 1 0.84 0.68 0.75 1.0
Co Co4 1 0.32 0.16 0.75 1.0
Co Co5 1 0.84 0.16 0.75 1.0
Sn Sn6 1 0.33 0.67 0.75 1.0
Sn Sn7 1 0.67 0.33 0.25 1.0
| Co
Co 1 2.8
Co 2 2.8 1 60
Co 2 2.6 1 90 3 125
Co 1 2.6 4 47 2 -180
Co 4 2.8 5 60 2 -125
Sn 5 2.7 4 58 1 -55
Sn 2 2.7 1 58 6 29 | Co Co Co Co Co Co Sn Sn 5.32 5.32 4.23 90 90 119 | Co Co Co Co Co Co Sn Sn 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 7 - o o 0 7 o o o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 6 o o o 3 6 + o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | 5.3 5.3 4.2
90 90 119
Co
0.16 0.32 0.25
Co
0.68 0.84 0.25
Co
0.16 0.84 0.25
Co
0.84 0.68 0.75
Co
0.32 0.16 0.75
Co
0.84 0.16 0.75
Sn
0.33 0.67 0.75
Sn
0.67 0.33 0.25 | mb-mp-gap-000117 | P6_3/mmc
Sn (2d) [Co]1234[Co]567[Co@]82[Co@]29[Co@]%101[Co@]1%11[Co@]35[Co@@]3%11[Co]5%117[Sn@]46[Co]3%11([Co@@]2%101)[Co@@]895
Co (6h) [Co@@]123[Co@]45[Sn@@]61[Co]178[Sn@]95[Co]5%10%11[Sn@@]24[Co]245[Sn@]53[Co]361[Co]125[Co]79%10[Co]8%11431 |
CsEuO3 | Cs Eu O O O | data_CsEuO3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 4.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural CsEuO3
_chemical_formula_sum 'Cs1 Eu1 O3'
_cell_volume 97.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.0 0.0 0.0 1.0
Eu Eu1 1 0.5 0.5 0.5 1.0
O O2 3 0.0 0.5 0.5 1.0
| data_CsEuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.6
_cell_length_b 4.6
_cell_length_c 4.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuO3
_chemical_formula_sum 'Cs1 Eu1 O3'
_cell_volume 97.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.0 0.0 0.0 1.0
Eu Eu1 1 0.5 0.5 0.5 1.0
O O2 1 0.5 0.5 0.0 1.0
O O3 1 0.5 0.0 0.5 1.0
O O4 1 0.0 0.5 0.5 1.0
| Cs
Eu 1 4.0
O 2 2.3 1 55
O 2 2.3 1 55 3 -120
O 2 2.3 1 55 3 120 | Cs Eu O O O 4.6 4.6 4.6 90 90 90 | Cs Eu O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + | 4.6 4.6 4.6
90 90 90
Cs
0.00 0.00 0.00
Eu
0.50 0.50 0.50
O
0.50 0.50 0.00
O
0.50 0.00 0.50
O
0.00 0.50 0.50 | mb-mp-gap-000119 | Pm-3m
Cs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
Eu (1b) [O][Eu]([O])([O])([O])([O])[O]
O (3c) [Eu]O[Eu] |
LaSr3 | Sr Sr Sr La | data_Sr3La
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 9.17
_cell_length_b 9.17
_cell_length_c 9.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 225
_chemical_formula_structural Sr3La
_chemical_formula_sum 'Sr12 La4'
_cell_volume 771.71
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 8 0.25 0.25 0.25 1.0
Sr Sr1 4 0.0 0.0 0.5 1.0
La La2 4 0.0 0.0 0.0 1.0
| data_Sr3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49
_cell_length_b 6.49
_cell_length_c 6.49
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3La
_chemical_formula_sum 'Sr3 La1'
_cell_volume 192.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.0 0.0 0.0 1.0
Sr Sr1 1 0.5 0.5 0.5 1.0
Sr Sr2 1 0.25 0.25 0.25 1.0
La La3 1 0.75 0.75 0.75 1.0
| Sr
Sr 1 7.9
Sr 1 4.0 2 0
La 2 4.0 3 180 1 90 | Sr Sr Sr La 6.49 6.49 6.49 60 60 60 | Sr Sr Sr La 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 - o o 2 3 o - - 2 3 o - o 2 3 o o - | 6.5 6.5 6.5
59 59 59
Sr
0.00 0.00 0.00
Sr
0.50 0.50 0.50
Sr
0.25 0.25 0.25
La
0.75 0.75 0.75 | mb-mp-gap-000122 | Fm-3m
La (1a) [Sr]1[Sr][Sr][Sr][Sr][Sr]1.[Sr][Sr][Sr][Sr][La]([Sr][Sr])([Sr])[Sr]
Sr (1b) [La][Sr][La@]12[Sr][La]3[Sr][Sr][Sr][La@@]([Sr]1)([Sr]2)[Sr]3.[La][Sr][La]
Sr (2c) [Sr][Sr][La][Sr][La]([Sr][Sr][Sr][La]([Sr][Sr])[Sr])[Sr][Sr].[La] |
F10Fe4O4 | Fe Fe Fe Fe O O O O F F F F F F F F F F | data_Fe2O2F5
_symmetry_space_group_name_H-M Imma
_cell_length_a 7.65
_cell_length_b 11.37
_cell_length_c 5.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural Fe2O2F5
_chemical_formula_sum 'Fe8 O8 F20'
_cell_volume 488.18
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y+1/2, z'
4 'x, y+1/2, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
loop_
_atom_site_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 4 0.0 0.0 0.0 1.0
Fe Fe1 4 0.25 0.25 0.25 1.0
O O2 8 0.0 0.04 0.59 1.0
F F3 16 0.18 0.13 0.02 1.0
F F4 4 0.0 0.25 0.36 1.0
| data_Fe2O2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61
_cell_length_b 7.41
_cell_length_c 7.41
_cell_angle_alpha 62.22
_cell_angle_beta 67.75
_cell_angle_gamma 67.75
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2O2F5
_chemical_formula_sum 'Fe4 O4 F10'
_cell_volume 244.09
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.5 0.5 0.5 1.0
Fe Fe1 1 0.0 0.0 0.0 1.0
Fe Fe2 1 0.5 0.0 0.5 1.0
Fe Fe3 1 0.5 0.5 0.0 1.0
O O4 1 0.05 0.54 0.54 1.0
O O5 1 0.95 0.46 0.46 1.0
O O6 1 0.38 0.04 0.04 1.0
O O7 1 0.62 0.96 0.96 1.0
F F8 1 0.4 0.81 0.44 1.0
F F9 1 0.6 0.56 0.19 1.0
F F10 1 0.85 0.31 0.94 1.0
F F11 1 0.15 0.06 0.69 1.0
F F12 1 0.6 0.19 0.56 1.0
F F13 1 0.4 0.44 0.81 1.0
F F14 1 0.15 0.69 0.06 1.0
F F15 1 0.85 0.94 0.31 1.0
F F16 1 0.61 0.75 0.75 1.0
F F17 1 0.39 0.25 0.25 1.0
| Fe
Fe 1 8.0
Fe 1 3.7 2 36
Fe 1 3.7 3 62 2 -33
O 1 2.4 4 76 3 -81
O 1 2.4 5 180 3 -101
O 2 2.4 3 31 4 52
O 6 5.8 1 90 5 -17
F 1 2.0 5 87 6 -92
F 4 2.0 1 21 9 61
F 6 3.1 1 90 9 96
F 3 2.0 5 52 1 136
F 3 2.0 1 21 12 -111
F 1 2.0 11 42 9 -79
F 4 2.0 10 88 5 42
F 9 2.7 6 62 1 -169
F 9 2.7 14 59 8 14
F 3 2.0 4 18 13 132 | Fe Fe Fe Fe O O O O F F F F F F F F F F 5.61 7.41 7.41 62 67 67 | Fe Fe Fe Fe O O O O F F F F F F F F F F 0 13 o o o 0 4 o o o 0 8 o o o 0 12 o o o 0 5 o o o 0 9 o o o 1 7 - - - 1 15 - - o 1 10 - o - 1 14 o - o 1 11 o o - 1 6 o o o 2 8 o - o 2 17 o o o 2 11 o o o 2 15 o - o 2 16 o - o 2 12 o o o 3 13 o o - 3 17 o o o 3 14 o o o 3 10 o o - 3 16 o o - 3 9 o o o 4 5 - o o 6 7 o - - | 5.6 7.4 7.4
62 67 67
Fe
0.50 0.50 0.50
Fe
0.00 0.00 0.00
Fe
0.50 0.00 0.50
Fe
0.50 0.50 0.00
O
0.05 0.54 0.54
O
0.95 0.46 0.46
O
0.38 0.04 0.04
O
0.62 0.96 0.96
F
0.40 0.81 0.44
F
0.60 0.56 0.19
F
0.85 0.31 0.94
F
0.15 0.06 0.69
F
0.60 0.19 0.56
F
0.40 0.44 0.81
F
0.15 0.69 0.06
F
0.85 0.94 0.31
F
0.61 0.75 0.75
F
0.39 0.25 0.25 | mb-mp-gap-000127 | Imma
Fe (2a) [O][Fe](F)(F)(F)(F)[O]
Fe (2c) F[Fe](F)(F)(F)(F)F
F (2e) F[Fe](F)F.F[Fe]F.[O].[O]
O (4h) [O][O]
F (8j) F[Fe](F)F.[O].[Fe] |
Al12Li12 | Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al | data_LiAl
_symmetry_space_group_name_H-M Cmce
_cell_length_a 12.79
_cell_length_b 12.28
_cell_length_c 5.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 64
_chemical_formula_structural LiAl
_chemical_formula_sum 'Li24 Al24'
_cell_volume 927.27
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x+1/2, y, -z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x, -y+1/2, z+1/2'
12 'x, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x, y+1/2, -z+1/2'
16 'x, -y+1/2, z+1/2'
loop_
_atom_site_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 8 0.0 0.21 0.89 1.0
Li Li1 8 0.19 0.0 0.0 1.0
Li Li2 8 0.25 0.24 0.25 1.0
Al Al3 16 0.11 0.39 0.04 1.0
Al Al4 8 0.0 0.03 0.21 1.0
| data_LiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.9
_cell_length_b 8.87
_cell_length_c 8.87
_cell_angle_alpha 92.32
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAl
_chemical_formula_sum 'Li12 Al12'
_cell_volume 463.63
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75 0.01 0.51 1.0
Li Li1 1 0.25 0.49 0.99 1.0
Li Li2 1 0.25 0.99 0.49 1.0
Li Li3 1 0.75 0.51 0.01 1.0
Li Li4 1 0.5 0.69 0.31 1.0
Li Li5 1 0.0 0.19 0.81 1.0
Li Li6 1 0.5 0.31 0.69 1.0
Li Li7 1 0.0 0.81 0.19 1.0
Li Li8 1 0.39 0.29 0.29 1.0
Li Li9 1 0.61 0.71 0.71 1.0
Li Li10 1 0.89 0.21 0.21 1.0
Li Li11 1 0.11 0.79 0.79 1.0
Al Al12 1 0.54 1.0 0.23 1.0
Al Al13 1 0.46 0.77 0.0 1.0
Al Al14 1 0.04 0.27 0.5 1.0
Al Al15 1 0.96 0.5 0.73 1.0
Al Al16 1 0.46 0.0 0.77 1.0
Al Al17 1 0.54 0.23 1.0 1.0
Al Al18 1 0.96 0.73 0.5 1.0
Al Al19 1 0.04 0.5 0.27 1.0
Al Al20 1 0.79 0.97 0.97 1.0
Al Al21 1 0.21 0.03 0.03 1.0
Al Al22 1 0.29 0.53 0.53 1.0
Al Al23 1 0.71 0.47 0.47 1.0
| Li
Li 1 6.5
Li 2 6.4 1 90
Li 1 6.4 3 46 2 180
Li 3 3.3 4 12 2 0
Li 2 3.3 1 55 5 105
Li 6 3.3 2 61 1 -14
Li 5 3.3 3 61 4 -67
Li 5 3.6 7 47 4 41
Li 5 3.6 7 47 2 41
Li 9 3.1 1 57 4 12
Li 10 3.1 2 57 3 12
Al 5 2.8 3 55 8 88
Al 13 2.8 5 61 4 36
Al 6 2.8 9 22 7 148
Al 10 2.8 7 58 1 -43
Al 7 2.8 1 55 6 37
Al 17 2.8 7 61 2 -36
Al 10 2.8 16 62 5 -45
Al 8 2.8 9 22 15 -29
Al 10 3.4 12 90 16 -109
Al 9 3.4 11 90 15 -109
Al 15 2.7 20 57 7 22
Al 23 2.6 16 35 19 60 | Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 5.9 8.87 8.87 92 90 90 | Li Li Li Li Li Li Li Li Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al 0 12 o - o 0 2 o - o 0 2 + - o 0 16 o o o 0 9 o - o 0 6 o o o 0 18 o - o 0 14 + o o 0 10 o o o 0 5 + o o 1 5 o o o 1 11 o o o 1 15 - o o 1 19 o o + 1 3 - o + 1 3 o o + 1 6 o o o 1 8 o o + 1 17 o o o 1 13 o o + 2 7 o o o 2 11 o o o 2 18 - o o 2 14 o + o 2 4 o o o 2 8 o + o 2 12 o o o 2 16 o + o 3 17 o o - 3 13 o o o 3 9 o o - 3 4 o o o 3 15 o o - 3 19 + o o 3 10 o o o 3 7 + o o 4 19 o o o 4 22 o o o 4 13 o o o 4 7 o o o 4 7 + o o 4 23 o o o 4 12 o o o 4 18 o o o 5 20 - - o 5 15 - o o 5 6 - o o 5 6 o o o 5 17 - o o 5 16 o o o 5 21 o o + 5 14 o o o 6 14 o o o 6 16 o o o 6 22 o o o 6 17 o o o 6 23 o o o 6 15 o o o 7 18 - o o 7 20 - o - 7 12 - o o 7 13 o o o 7 19 o o o 7 21 o + o 8 21 o o o 8 10 - o o 8 10 o o o 8 14 o o o 8 19 o o o 8 22 o o o 8 17 o o - 8 12 o - o 8 23 o o o 9 22 o o o 9 16 o + o 9 13 o o + 9 11 o o o 9 11 + o o 9 23 o o o 9 15 o o o 9 18 o o o 9 20 o o o 10 20 o - - 10 12 o - o 10 17 o o - 10 23 o o o 10 21 + o o 10 19 + o o 10 14 + o o 11 18 - o o 11 15 - o o 11 20 - o o 11 22 o o o 11 13 o o + 11 16 o + o 11 21 o + + 12 13 o o o 12 21 o + o 12 20 o o - 12 17 o + - 13 21 o + o 13 16 o + - 13 20 o o - 14 23 - o o 14 15 - o o 14 19 o o o 14 22 o o o 15 23 o o o 15 22 + o o 15 18 o o o 16 21 o o + 16 20 o - o 16 17 o o o 17 21 o o + 17 20 o - o 18 23 o o o 18 19 + o o 18 22 + o o 19 23 - o o 19 22 o o o 20 21 + + + 22 23 o o o | 5.9 8.9 8.9
92 90 90
Li
0.75 0.01 0.51
Li
0.25 0.49 0.99
Li
0.25 0.99 0.49
Li
0.75 0.51 0.01
Li
0.50 0.69 0.31
Li
0.00 0.19 0.81
Li
0.50 0.31 0.69
Li
0.00 0.81 0.19
Li
0.39 0.29 0.29
Li
0.61 0.71 0.71
Li
0.89 0.21 0.21
Li
0.11 0.79 0.79
Al
0.54 1.00 0.23
Al
0.46 0.77 0.00
Al
0.04 0.27 0.50
Al
0.96 0.50 0.73
Al
0.46 0.00 0.77
Al
0.54 0.23 1.00
Al
0.96 0.73 0.50
Al
0.04 0.50 0.27
Al
0.79 0.97 0.97
Al
0.21 0.03 0.03
Al
0.29 0.53 0.53
Al
0.71 0.47 0.47 | mb-mp-gap-000129 | Cmce
Li (4d) [Li][Al][Al][Li].[Li][Al][Al][Al]([Al][Li])[Li]
Li (4e) [Li][Al]([Li])[Li].[Li][Al]([Li])[Li].[Li][Al].[Al]
Al (4f) [Li][Al]([Al]12([Al][Al]1)[Al][Al]2[Li])[Li].[Li]
Li (4f) [Li][Al][Al]([Al]([Li])[Li])[Al].[Al][Al][Al]([Li])[Li]
Al (8g) [Li][Al]1[Al]2[Al@]3([Al@@]1([Al@@]23[Li])[Li])[Li].[Li][Li] |
F44Li4O2Th10 | Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F | data_Li2Th5OF22
_symmetry_space_group_name_H-M P42_12
_cell_length_a 11.31
_cell_length_b 11.31
_cell_length_c 6.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 90
_chemical_formula_structural Li2Th5OF22
_chemical_formula_sum 'Li4 Th10 O2 F44'
_cell_volume 887.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
loop_
_atom_site_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 4 0.0 0.0 0.25 1.0
Th Th1 4 0.15 0.15 0.5 1.0
Th Th2 4 0.16 0.84 0.0 1.0
Th Th3 2 0.0 0.5 0.26 1.0
O O4 2 0.0 0.5 0.69 1.0
F F5 8 0.0 0.17 0.25 1.0
F F6 8 0.0 0.82 0.75 1.0
F F7 8 0.09 0.65 0.06 1.0
F F8 8 0.09 0.35 0.44 1.0
F F9 8 0.23 0.26 0.75 1.0
F F10 2 0.0 0.0 0.0 1.0
F F11 2 0.0 0.0 0.5 1.0
| data_Li2Th5OF22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94
_cell_length_b 11.31
_cell_length_c 11.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Th5OF22
_chemical_formula_sum 'Li4 Th10 O2 F44'
_cell_volume 887.49
_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 0.25 0.5 0.5 1.0
Li Li1 1 0.75 0.0 0.0 1.0
Li Li2 1 0.75 0.5 0.5 1.0
Li Li3 1 0.25 0.0 0.0 1.0
Th Th4 1 0.5 0.35 0.65 1.0
Th Th5 1 0.5 0.65 0.35 1.0
Th Th6 1 0.5 0.85 0.85 1.0
Th Th7 1 0.5 0.15 0.15 1.0
Th Th8 1 0.0 0.16 0.84 1.0
Th Th9 1 0.0 0.84 0.16 1.0
Th Th10 1 0.0 0.66 0.66 1.0
Th Th11 1 0.0 0.34 0.34 1.0
Th Th12 1 0.26 0.0 0.5 1.0
Th Th13 1 0.74 0.5 0.0 1.0
O O14 1 0.69 0.0 0.5 1.0
O O15 1 0.31 0.5 0.0 1.0
F F16 1 0.06 0.09 0.65 1.0
F F17 1 0.06 0.91 0.35 1.0
F F18 1 0.94 0.59 0.85 1.0
F F19 1 0.94 0.41 0.15 1.0
F F20 1 0.94 0.65 0.09 1.0
F F21 1 0.94 0.35 0.91 1.0
F F22 1 0.06 0.85 0.59 1.0
F F23 1 0.06 0.15 0.41 1.0
F F24 1 0.25 1.0 0.83 1.0
F F25 1 0.25 0.0 0.17 1.0
F F26 1 0.75 0.5 0.67 1.0
F F27 1 0.75 0.5 0.33 1.0
F F28 1 0.75 0.83 1.0 1.0
F F29 1 0.75 0.17 0.0 1.0
F F30 1 0.25 0.67 0.5 1.0
F F31 1 0.25 0.33 0.5 1.0
F F32 1 0.25 0.5 0.68 1.0
F F33 1 0.25 0.5 0.32 1.0
F F34 1 0.75 0.0 0.82 1.0
F F35 1 0.75 1.0 0.18 1.0
F F36 1 0.75 0.68 0.5 1.0
F F37 1 0.75 0.32 0.5 1.0
F F38 1 0.25 0.82 0.0 1.0
F F39 1 0.25 0.18 1.0 1.0
F F40 1 0.44 0.15 0.59 1.0
F F41 1 0.44 0.85 0.41 1.0
F F42 1 0.56 0.65 0.91 1.0
F F43 1 0.56 0.35 0.09 1.0
F F44 1 0.56 0.59 0.15 1.0
F F45 1 0.56 0.41 0.85 1.0
F F46 1 0.44 0.91 0.65 1.0
F F47 1 0.44 0.09 0.35 1.0
F F48 1 0.25 0.27 0.76 1.0
F F49 1 0.25 0.73 0.24 1.0
F F50 1 0.75 0.77 0.74 1.0
F F51 1 0.75 0.23 0.26 1.0
F F52 1 0.75 0.76 0.27 1.0
F F53 1 0.75 0.24 0.73 1.0
F F54 1 0.25 0.74 0.77 1.0
F F55 1 0.25 0.26 0.23 1.0
F F56 1 0.0 0.5 0.5 1.0
F F57 1 0.0 0.0 0.0 1.0
F F58 1 0.5 0.5 0.5 1.0
F F59 1 0.5 0.0 0.0 1.0
| Li
Li 1 8.7
Li 1 3.5 2 67
Li 2 3.5 1 67 3 -180
Th 1 3.0 3 55 2 90
Th 1 3.0 3 55 5 -180
Th 1 5.8 3 73 5 90
Th 2 3.0 4 55 1 0
Th 5 4.6 1 96 3 180
Th 6 4.6 1 96 3 180
Th 1 3.0 7 52 5 124
Th 1 3.0 8 52 5 -124
Th 5 4.6 8 49 9 22
Th 8 4.6 6 49 2 -31
O 13 3.0 5 68 8 70
O 14 3.0 8 68 6 -70
F 9 2.4 13 13 5 113
F 10 2.4 6 65 11 47
F 7 4.2 3 47 5 81
F 14 2.4 8 65 3 48
F 14 2.4 20 72 6 68
F 19 2.8 5 63 3 -130
F 11 2.4 18 31 7 37
F 12 2.4 13 13 17 -81
F 7 2.5 23 56 11 -125
F 4 1.9 8 54 24 -29
F 3 1.9 5 54 19 -2
F 3 1.9 6 54 20 -2
F 7 2.5 19 56 25 -135
F 2 1.9 8 54 20 -29
F 1 1.9 6 54 11 1
F 1 1.9 5 54 12 1
F 1 2.0 11 54 5 -1
F 1 2.0 12 54 6 -1
F 15 3.7 22 40 5 -119
F 21 4.2 6 67 18 33
F 3 2.0 6 55 27 -59
F 3 2.0 5 55 28 -59
F 10 2.5 16 49 18 108
F 9 2.5 17 123 35 7
F 5 2.3 13 13 32 -155
F 6 2.3 31 67 18 44
F 7 2.3 29 67 19 44
F 8 2.3 14 13 30 -155
F 6 2.3 14 13 28 -155
F 5 2.3 27 67 22 44
F 7 2.3 25 67 23 44
F 8 2.3 13 13 26 -155
F 9 2.3 5 7 17 -163
F 10 2.3 6 7 18 -163
F 7 2.3 19 37 43 -144
F 8 2.3 20 37 44 -144
F 6 2.3 21 37 45 -144
F 5 2.3 22 37 46 -144
F 11 2.3 7 7 23 -163
F 12 2.3 8 7 24 -163
F 1 1.7 12 55 11 0
F 4 1.7 26 90 8 -135
F 1 1.7 3 0 5 0
F 4 1.7 2 0 8 -45 | Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 6.94 11.31 11.31 90 90 90 | Li Li Li Li Th Th Th Th Th Th Th Th Th Th O O F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F 0 31 o o o 0 30 o o o 0 56 o o o 0 33 o o o 0 58 o o o 0 32 o o o 1 35 o - o 1 34 o o - 1 59 o o o 1 28 o - - 1 57 + o o 1 29 o o o 2 37 o o o 2 58 o o o 2 36 o o o 2 26 o o o 2 27 o o o 2 56 + o o 3 24 o - - 3 57 o o o 3 25 o o o 3 38 o - o 3 39 o o - 3 59 o o o 4 40 o o o 4 31 o o o 4 48 o o o 4 32 o o o 4 37 o o o 4 53 o o o 4 58 o o o 4 45 o o o 4 26 o o o 5 33 o o o 5 49 o o o 5 41 o o o 5 30 o o o 5 44 o o o 5 27 o o o 5 58 o o o 5 52 o o o 5 36 o o o 6 54 o o o 6 38 o o + 6 46 o o o 6 24 o o o 6 50 o o o 6 42 o o o 6 28 o o o 6 34 o + o 6 59 o + + 7 47 o o o 7 25 o o o 7 39 o o - 7 55 o o o 7 59 o o o 7 35 o - o 7 43 o o o 7 29 o o o 7 51 o o o 8 34 - o o 8 53 - o o 8 29 - o + 8 21 - o o 8 16 o o o 8 24 o - o 8 57 o o + 8 48 o o o 8 39 o o o 9 20 - o o 9 28 - o - 9 52 - o o 9 35 - o o 9 38 o o o 9 49 o o o 9 57 o + o 9 25 o + o 9 17 o o o 10 26 - o o 10 18 - o o 10 36 - o o 10 50 - o o 10 56 o o o 10 32 o o o 10 30 o o o 10 22 o o o 10 54 o o o 11 51 - o o 11 37 - o o 11 27 - o o 11 19 - o o 11 55 o o o 11 31 o o o 11 23 o o o 11 33 o o o 11 56 o o o 12 17 o - o 12 22 o - o 12 23 o o o 12 16 o o o 12 41 o - o 12 46 o - o 12 47 o o o 12 40 o o o 12 14 o o o 13 45 o o - 13 43 o o o 13 42 o o - 13 44 o o o 13 21 o o - 13 19 o o o 13 18 o o - 13 20 o o o 13 15 o o o 14 41 o - o 14 46 o - o 14 47 o o o 14 40 o o o 15 45 o o - 15 43 o o o 15 42 o o - 15 44 o o o 16 53 - o o 16 22 o - o 16 24 o - o 16 40 o o o 16 23 o o o 16 48 o o o 17 52 - o o 17 49 o o o 17 41 o o o 17 22 o o o 17 25 o + o 17 23 o + o 18 26 o o o 18 50 o o o 18 42 o o o 18 21 o o o 18 54 + o o 18 20 o o + 19 43 o o o 19 51 o o o 19 27 o o o 19 21 o o - 19 55 + o o 19 20 o o o 20 44 o o o 20 28 o o - 20 52 o o o 20 49 + o o 21 53 o o o 21 29 o o + 21 45 o o o 21 48 + o o 22 50 - o o 22 30 o o o 22 54 o o o 22 46 o o o 23 51 - o o 23 47 o o o 23 55 o o o 23 31 o o o 24 38 o o + 24 39 o + o 24 46 o o o 25 38 o - o 25 39 o o - 25 47 o o o 26 36 o o o 26 37 o o o 26 45 o o o 27 36 o o o 27 37 o o o 27 44 o o o 28 34 o + o 28 35 o o + 28 42 o o o 29 34 o o - 29 35 o - o 29 43 o o o 30 32 o o o 30 33 o o o 30 41 o o o 31 32 o o o 31 33 o o o 31 40 o o o 32 56 o o o 32 58 o o o 32 45 o o o 32 48 o o o 32 54 o o o 33 56 o o o 33 58 o o o 33 44 o o o 33 49 o o o 33 55 o o o 34 59 o o + 34 57 + o + 34 46 o - o 34 50 o - o 34 53 o o o 35 59 o + o 35 57 + + o 35 47 o + o 35 51 o + o 35 52 o o o 36 58 o o o 36 56 + o o 36 41 o o o 36 50 o o o 36 52 o o o 37 58 o o o 37 56 + o o 37 40 o o o 37 51 o o o 37 53 o o o 38 57 o + o 38 59 o + o 38 42 o o - 38 49 o o o 38 54 o o - 39 57 o o + 39 59 o o + 39 43 o o + 39 48 o o o 39 55 o o + 40 48 o o o 40 47 o o o 40 46 o - o 40 53 o o o 41 49 o o o 41 52 o o o 41 47 o + o 41 46 o o o 42 54 o o o 42 45 o o o 42 44 o o + 42 50 o o o 43 55 o o o 43 51 o o o 43 45 o o - 43 44 o o o 44 49 o o o 44 52 o o o 45 48 o o o 45 53 o o o 46 54 o o o 46 50 o o o 47 55 o o o 47 51 o o o | 6.9 11.3 11.3
90 90 90
Li
0.25 0.50 0.50
Li
0.75 0.00 0.00
Li
0.75 0.50 0.50
Li
0.25 0.00 0.00
Th
0.50 0.35 0.65
Th
0.50 0.65 0.35
Th
0.50 0.85 0.85
Th
0.50 0.15 0.15
Th
0.00 0.16 0.84
Th
0.00 0.84 0.16
Th
0.00 0.66 0.66
Th
0.00 0.34 0.34
Th
0.26 0.00 0.50
Th
0.74 0.50 0.00
O
0.69 0.00 0.50
O
0.31 0.50 0.00
F
0.06 0.09 0.65
F
0.06 0.91 0.35
F
0.94 0.59 0.85
F
0.94 0.41 0.15
F
0.94 0.65 0.09
F
0.94 0.35 0.91
F
0.06 0.85 0.59
F
0.06 0.15 0.41
F
0.25 1.00 0.83
F
0.25 0.00 0.17
F
0.75 0.50 0.67
F
0.75 0.50 0.33
F
0.75 0.83 1.00
F
0.75 0.17 0.00
F
0.25 0.67 0.50
F
0.25 0.33 0.50
F
0.25 0.50 0.68
F
0.25 0.50 0.32
F
0.75 0.00 0.82
F
0.75 1.00 0.18
F
0.75 0.68 0.50
F
0.75 0.32 0.50
F
0.25 0.82 0.00
F
0.25 0.18 1.00
F
0.44 0.15 0.59
F
0.44 0.85 0.41
F
0.56 0.65 0.91
F
0.56 0.35 0.09
F
0.56 0.59 0.15
F
0.56 0.41 0.85
F
0.44 0.91 0.65
F
0.44 0.09 0.35
F
0.25 0.27 0.76
F
0.25 0.73 0.24
F
0.75 0.77 0.74
F
0.75 0.23 0.26
F
0.75 0.76 0.27
F
0.75 0.24 0.73
F
0.25 0.74 0.77
F
0.25 0.26 0.23
F
0.00 0.50 0.50
F
0.00 0.00 0.00
F
0.50 0.50 0.50
F
0.50 0.00 0.00 | mb-mp-gap-000134 | P42_12
F (2a) [Li]F.[Li]
F (2b) [Li]F.[Li]
Th (2c) F[Th](F)(F)(F)(F)F.[F].[F]
O (2c) [O].[F].[F].[F].[F].[F].[F].[F].[F]
Li (4d) [Li]F.[F].[F].[F].[F].[F]
Th (4e) F[Th](F)(F)(F)(F)F.[F].[F].[F]
Th (4f) F[Th](F)(F)(F)(F)F.[F].[F].[F]
F (8g) F[Th](F)(F)(F)F.F[Th](F)(F)F
F (8g) F[Th](F)(F)(F)F.F[Th](F)F.[O]
F (8g) F[Th](F)(F)(F)F.[O][Th](F)(F)F
F (8g) F[Th]F.[Li]F.F[Th].[F]
F (8g) F[Th]F.[Li]F.[F].[F].[F].[Th] |
K8O24Si8 | K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O | data_KSiO3
_symmetry_space_group_name_H-M Cmce
_cell_length_a 11.8
_cell_length_b 10.09
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 64
_chemical_formula_structural KSiO3
_chemical_formula_sum 'K16 Si16 O48'
_cell_volume 1340.44
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x+1/2, y, -z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x, -y+1/2, z+1/2'
12 'x, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x, y+1/2, -z+1/2'
16 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.0 0.18 0.97 1.0
K K1 8 0.25 0.24 0.25 1.0
Si Si2 8 0.0 0.01 0.68 1.0
Si Si3 8 0.2 0.0 0.5 1.0
O O4 16 0.11 0.05 0.39 1.0
O O5 16 0.22 0.12 0.97 1.0
O O6 8 0.0 0.04 0.18 1.0
O O7 8 0.0 0.17 0.71 1.0
| data_KSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76
_cell_length_b 7.76
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 98.93
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSiO3
_chemical_formula_sum 'K8 Si8 O24'
_cell_volume 670.22
_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
K K0 1 0.49 0.99 0.25 1.0
K K1 1 0.01 0.51 0.75 1.0
K K2 1 0.51 0.01 0.75 1.0
K K3 1 0.99 0.49 0.25 1.0
K K4 1 0.32 0.32 0.47 1.0
K K5 1 0.68 0.68 0.53 1.0
K K6 1 0.18 0.18 0.97 1.0
K K7 1 0.82 0.82 0.03 1.0
Si Si8 1 0.99 0.99 0.32 1.0
Si Si9 1 0.01 0.01 0.68 1.0
Si Si10 1 0.51 0.51 0.82 1.0
Si Si11 1 0.49 0.49 0.18 1.0
Si Si12 1 0.8 0.2 0.5 1.0
Si Si13 1 0.3 0.7 0.0 1.0
Si Si14 1 0.2 0.8 0.5 1.0
Si Si15 1 0.7 0.3 0.0 1.0
O O16 1 0.04 0.04 0.18 1.0
O O17 1 0.96 0.96 0.82 1.0
O O18 1 0.46 0.46 0.68 1.0
O O19 1 0.54 0.54 0.32 1.0
O O20 1 0.94 0.16 0.39 1.0
O O21 1 0.84 0.06 0.61 1.0
O O22 1 0.34 0.56 0.89 1.0
O O23 1 0.44 0.66 0.11 1.0
O O24 1 0.06 0.84 0.61 1.0
O O25 1 0.16 0.94 0.39 1.0
O O26 1 0.66 0.44 0.11 1.0
O O27 1 0.56 0.34 0.89 1.0
O O28 1 0.83 0.83 0.29 1.0
O O29 1 0.17 0.17 0.71 1.0
O O30 1 0.67 0.67 0.79 1.0
O O31 1 0.33 0.33 0.21 1.0
O O32 1 0.6 0.16 0.47 1.0
O O33 1 0.84 0.4 0.53 1.0
O O34 1 0.34 0.9 0.97 1.0
O O35 1 0.1 0.66 0.03 1.0
O O36 1 0.4 0.84 0.53 1.0
O O37 1 0.16 0.6 0.47 1.0
O O38 1 0.66 0.1 0.03 1.0
O O39 1 0.9 0.34 0.97 1.0
| K
K 1 7.4
K 2 5.9 1 90
K 1 5.9 3 51 2 -180
K 2 4.4 3 48 1 30
K 5 3.7 4 50 1 -60
K 2 3.9 3 41 5 171
K 4 3.9 1 41 6 -171
Si 8 3.6 6 43 4 -94
Si 7 3.6 5 43 2 94
Si 6 3.6 7 18 2 111
Si 5 3.6 8 18 4 -111
Si 3 3.7 4 10 6 -151
Si 12 3.1 1 63 8 -81
Si 2 3.7 1 10 5 -151
Si 12 3.1 4 63 8 81
O 5 4.3 12 69 14 69
O 6 4.3 11 69 9 0
O 11 1.6 5 6 6 0
O 12 1.6 6 6 5 0
O 13 1.7 4 50 20 144
O 13 1.7 21 106 3 37
O 11 1.7 19 111 2 -3
O 12 1.7 14 21 20 -39
O 15 1.7 2 50 23 -104
O 15 1.7 25 106 1 -37
O 12 1.7 16 21 24 -94
O 11 1.7 23 104 19 -120
O 9 1.6 8 52 20 0
O 10 1.6 7 52 19 0
O 11 1.6 19 99 28 122
O 12 1.6 20 99 24 -122
O 13 1.6 5 25 22 75
O 13 1.6 33 104 6 3
O 23 2.8 11 121 31 0
O 14 1.6 24 114 12 70
O 15 1.6 6 25 26 -75
O 15 1.6 37 104 5 -3
O 16 1.6 27 114 12 -70
O 28 2.8 11 121 31 0 | K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 7.76 7.76 11.26 90 90 98 | K K K K K K K K Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O 0 34 o o - 0 36 o o o 0 25 o o o 0 31 o + o 0 16 o + o 0 23 o o o 0 28 o o o 0 19 o o o 0 38 o + o 0 32 o + o 1 33 - o o 1 39 - o o 1 24 o o o 1 30 - o o 1 17 - o o 1 29 o o o 1 18 o o o 1 37 o o o 1 35 o o + 1 22 o o o 2 36 o - o 2 34 o - o 2 29 o o o 2 18 o o o 2 27 o o o 2 30 o - o 2 17 o - o 2 32 o o o 2 21 o o o 2 38 o o + 3 26 o o o 3 39 o o - 3 33 o o o 3 28 o o o 3 19 o o o 3 31 + o o 3 16 + o o 3 20 o o o 3 35 + o o 3 37 + o o 4 25 o - o 4 20 - o o 4 29 o o o 4 37 o o o 4 32 o o o 4 31 o o o 4 19 o o o 4 18 o o o 5 19 o o o 5 30 o o o 5 18 o o o 5 36 o o o 5 33 o o o 5 28 o o o 5 24 + o o 5 21 o + o 6 29 o o o 6 17 - - o 6 16 o o + 6 39 - o o 6 34 o - o 6 27 o o o 6 22 o o o 6 31 o o + 7 30 o o - 7 26 o o o 7 23 o o o 7 38 o + o 7 35 + o o 7 17 o o - 7 16 + + o 7 28 o o o 8 28 o o o 8 20 o + o 8 25 + o o 8 16 + + o 9 17 - - o 9 21 - o o 9 24 o - o 9 29 o o o 10 18 o o o 10 22 o o o 10 27 o o o 10 30 o o o 11 31 o o o 11 23 o o o 11 26 o o o 11 19 o o o 12 32 o o o 12 20 o o o 12 21 o o o 12 33 o o o 13 35 o o o 13 22 o o - 13 23 o o o 13 34 o o - 14 37 o o o 14 25 o o o 14 24 o o o 14 36 o o o 15 38 o o o 15 27 o o - 15 26 o o o 15 39 o o - | 7.8 7.8 11.3
90 90 98
K
0.49 0.99 0.25
K
0.01 0.51 0.75
K
0.51 0.01 0.75
K
0.99 0.49 0.25
K
0.32 0.32 0.47
K
0.68 0.68 0.53
K
0.18 0.18 0.97
K
0.82 0.82 0.03
Si
0.99 0.99 0.32
Si
0.01 0.01 0.68
Si
0.51 0.51 0.82
Si
0.49 0.49 0.18
Si
0.80 0.20 0.50
Si
0.30 0.70 0.00
Si
0.20 0.80 0.50
Si
0.70 0.30 0.00
O
0.04 0.04 0.18
O
0.96 0.96 0.82
O
0.46 0.46 0.68
O
0.54 0.54 0.32
O
0.94 0.16 0.39
O
0.84 0.06 0.61
O
0.34 0.56 0.89
O
0.44 0.66 0.11
O
0.06 0.84 0.61
O
0.16 0.94 0.39
O
0.66 0.44 0.11
O
0.56 0.34 0.89
O
0.83 0.83 0.29
O
0.17 0.17 0.71
O
0.67 0.67 0.79
O
0.33 0.33 0.21
O
0.60 0.16 0.47
O
0.84 0.40 0.53
O
0.34 0.90 0.97
O
0.10 0.66 0.03
O
0.40 0.84 0.53
O
0.16 0.60 0.47
O
0.66 0.10 0.03
O
0.90 0.34 0.97 | mb-mp-gap-000138 | Cmce
Si (4d) [O][Si]([O])([O])[O]
K (4e) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O]
O (4f) O=[Si]
O (4f) O=[Si]
K (4f) [O][K].[O].[O].[O].[O].[O].[O].[O]
Si (4f) [O][Si]([O])([O])[O]
O (8g) O=[Si]
O (8g) [Si]O[Si] |
C4H24Cl4K2N4O8P2Pt2 | K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O | data_KPH12PtC2N2(ClO2)2
_symmetry_space_group_name_H-M P-1
_cell_length_a 8.27
_cell_length_b 8.88
_cell_length_c 8.95
_cell_angle_alpha 86.01
_cell_angle_beta 69.65
_cell_angle_gamma 85.82
_symmetry_Int_Tables_number 2
_chemical_formula_structural KPH12PtC2N2(ClO2)2
_chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8'
_cell_volume 614.25
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.42 0.22 0.58 1.0
P P1 2 0.18 0.78 0.27 1.0
H H2 2 0.02 0.5 0.25 1.0
H H3 2 0.04 0.77 0.02 1.0
H H4 2 0.14 0.03 0.68 1.0
H H5 2 0.14 0.2 0.47 1.0
H H6 2 0.19 0.37 0.23 1.0
H H7 2 0.21 0.54 0.41 1.0
H H8 2 0.21 0.79 0.85 1.0
H H9 2 0.23 0.9 0.56 1.0
H H10 2 0.24 0.95 0.04 1.0
H H11 2 0.26 0.09 0.34 1.0
H H12 2 0.38 0.56 0.22 1.0
H H13 2 0.4 0.8 0.01 1.0
Pt Pt14 2 0.22 0.52 0.96 1.0
C C15 2 0.24 0.58 0.28 1.0
C C16 2 0.26 0.83 0.05 1.0
N N17 2 0.16 0.49 0.2 1.0
N N18 2 0.18 0.75 0.97 1.0
Cl Cl19 2 0.27 0.25 0.95 1.0
Cl Cl20 2 0.29 0.55 0.68 1.0
O O21 2 0.01 0.2 0.67 1.0
O O22 2 0.23 0.94 0.66 1.0
O O23 2 0.24 0.2 0.37 1.0
O O24 2 0.28 0.87 0.35 1.0
| data_KPH12PtC2N2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27
_cell_length_b 8.88
_cell_length_c 8.95
_cell_angle_alpha 86.01
_cell_angle_beta 69.65
_cell_angle_gamma 85.82
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPH12PtC2N2(ClO2)2
_chemical_formula_sum 'K2 P2 H24 Pt2 C4 N4 Cl4 O8'
_cell_volume 614.25
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.42 0.22 0.58 1.0
K K1 1 0.58 0.78 0.42 1.0
P P2 1 0.18 0.78 0.27 1.0
P P3 1 0.82 0.22 0.73 1.0
H H4 1 0.21 0.54 0.41 1.0
H H5 1 0.79 0.46 0.59 1.0
H H6 1 0.38 0.56 0.22 1.0
H H7 1 0.62 0.44 0.78 1.0
H H8 1 0.4 0.8 0.01 1.0
H H9 1 0.6 0.2 0.99 1.0
H H10 1 0.24 0.95 0.04 1.0
H H11 1 0.76 0.05 0.96 1.0
H H12 1 0.02 0.5 0.25 1.0
H H13 1 0.98 0.5 0.75 1.0
H H14 1 0.19 0.37 0.23 1.0
H H15 1 0.81 0.63 0.77 1.0
H H16 1 0.14 0.03 0.68 1.0
H H17 1 0.86 0.97 0.32 1.0
H H18 1 0.04 0.77 0.02 1.0
H H19 1 0.96 0.23 0.98 1.0
H H20 1 0.21 0.79 0.85 1.0
H H21 1 0.79 0.21 0.15 1.0
H H22 1 0.14 0.2 0.47 1.0
H H23 1 0.86 0.8 0.53 1.0
H H24 1 0.26 0.09 0.34 1.0
H H25 1 0.74 0.91 0.66 1.0
H H26 1 0.23 0.9 0.56 1.0
H H27 1 0.77 0.1 0.44 1.0
Pt Pt28 1 0.22 0.52 0.96 1.0
Pt Pt29 1 0.78 0.48 0.04 1.0
C C30 1 0.24 0.58 0.28 1.0
C C31 1 0.76 0.42 0.72 1.0
C C32 1 0.26 0.83 0.05 1.0
C C33 1 0.74 0.17 0.95 1.0
N N34 1 0.16 0.49 0.2 1.0
N N35 1 0.84 0.51 0.8 1.0
N N36 1 0.18 0.75 0.97 1.0
N N37 1 0.82 0.25 0.03 1.0
Cl Cl38 1 0.27 0.25 0.95 1.0
Cl Cl39 1 0.73 0.75 0.05 1.0
Cl Cl40 1 0.29 0.55 0.68 1.0
Cl Cl41 1 0.71 0.45 0.32 1.0
O O42 1 0.28 0.87 0.35 1.0
O O43 1 0.72 0.13 0.65 1.0
O O44 1 0.99 0.8 0.33 1.0
O O45 1 0.01 0.2 0.67 1.0
O O46 1 0.24 0.2 0.37 1.0
O O47 1 0.76 0.8 0.63 1.0
O O48 1 0.23 0.94 0.66 1.0
O O49 1 0.77 0.06 0.34 1.0
| K
K 1 5.2
P 2 3.9 1 82
P 1 3.9 2 82 3 -180
H 3 2.4 1 14 2 -154
H 4 2.4 2 14 1 154
H 5 1.8 3 69 2 -69
H 6 1.8 4 69 1 69
H 3 2.4 7 69 5 -175
H 4 2.4 8 69 6 175
H 9 1.8 3 68 7 174
H 10 1.8 4 68 8 -174
H 5 2.5 3 74 7 -93
H 6 2.5 4 74 8 93
H 13 1.7 5 67 7 61
H 14 1.7 6 67 8 -61
H 1 2.9 15 81 5 118
H 2 2.9 16 81 6 -118
H 11 2.5 3 72 9 94
H 12 2.5 4 72 10 -94
H 2 4.0 8 63 5 74
H 1 4.0 7 63 6 -74
H 17 2.3 15 4 1 127
H 18 2.3 16 4 2 -127
H 23 1.6 15 79 17 -37
H 24 1.6 16 79 18 37
H 21 2.7 2 46 3 -32
H 22 2.7 1 46 4 32
Pt 21 2.6 8 45 10 -22
Pt 22 2.6 7 45 9 22
C 7 1.1 5 36 3 -44
C 8 1.1 6 36 4 44
C 9 1.1 11 36 3 44
C 10 1.1 12 36 4 -44
N 13 1.0 15 37 31 41
N 14 1.0 16 37 32 -41
N 21 1.0 29 49 27 166
N 22 1.0 30 49 28 -166
Cl 29 2.3 10 43 1 54
Cl 30 2.3 9 43 2 -54
Cl 29 2.3 21 65 5 17
Cl 30 2.3 22 65 6 -17
O 3 1.5 27 28 31 -104
O 4 1.5 28 28 32 104
O 24 1.7 18 50 26 -168
O 23 1.7 17 50 25 168
O 25 1.0 23 38 15 36
O 26 1.0 24 38 16 -36
O 27 1.0 21 43 43 -156
O 28 1.0 22 43 44 156 | K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 8.27 8.88 8.95 86 69 85 | K K P P H H H H H H H H H H H H H H H H H H H H H H H H Pt Pt C C C C N N N N Cl Cl Cl Cl O O O O O O O O 0 46 o o o 0 45 o o o 0 24 o o o 0 22 o o o 0 16 o o o 0 48 o - o 0 26 o - o 0 40 o o o 0 38 o o o 0 49 o o o 0 27 o o o 0 43 o o o 0 41 o o o 1 40 o o o 1 42 o o o 1 48 o o o 1 26 o o o 1 41 o o o 1 39 o o o 1 49 o + o 1 27 o + o 1 47 o o o 1 44 o o o 1 25 o o o 1 23 o o o 1 17 o o o 2 44 - o o 2 30 o o o 2 32 o o o 2 42 o o o 3 43 o o o 3 33 o o o 3 31 o o o 3 45 + o o 4 30 o o o 4 40 o o o 5 31 o o o 5 41 o o o 6 30 o o o 7 31 o o o 8 32 o o o 8 39 o o o 9 33 o o o 9 38 o o o 10 32 o o o 10 38 o + - 11 33 o o o 11 39 o - + 12 34 o o o 12 28 o o - 12 41 - o o 13 35 o o o 13 29 o o + 13 40 + o o 14 34 o o o 14 28 o o - 14 38 o o - 15 35 o o o 15 29 o o + 15 39 o o + 16 48 o - o 16 45 o o o 17 49 o + o 17 44 o o o 18 36 o o - 18 28 o o - 18 39 - o o 19 37 o o + 19 29 o o + 19 38 + o o 20 36 o o o 20 28 o o o 20 40 o o o 21 37 o o o 21 29 o o o 21 41 o o o 22 46 o o o 22 45 o o o 23 47 o o o 23 44 o o o 24 46 o o o 25 47 o o o 26 48 o o o 26 42 o o o 27 49 o o o 27 43 o o o 28 34 o o + 28 36 o o o 28 38 o o o 28 40 o o o 29 41 o o o 29 39 o o o 29 37 o o o 29 35 o o - | 8.3 8.9 9.0
86 69 85
K
0.42 0.22 0.58
K
0.58 0.78 0.42
P
0.18 0.78 0.27
P
0.82 0.22 0.73
H
0.21 0.54 0.41
H
0.79 0.46 0.59
H
0.38 0.56 0.22
H
0.62 0.44 0.78
H
0.40 0.80 0.01
H
0.60 0.20 0.99
H
0.24 0.95 0.04
H
0.76 0.05 0.96
H
0.02 0.50 0.25
H
0.98 0.50 0.75
H
0.19 0.37 0.23
H
0.81 0.63 0.77
H
0.14 0.03 0.68
H
0.86 0.97 0.32
H
0.04 0.77 0.02
H
0.96 0.23 0.98
H
0.21 0.79 0.85
H
0.79 0.21 0.15
H
0.14 0.20 0.47
H
0.86 0.80 0.53
H
0.26 0.09 0.34
H
0.74 0.91 0.66
H
0.23 0.90 0.56
H
0.77 0.10 0.44
Pt
0.22 0.52 0.96
Pt
0.78 0.48 0.04
C
0.24 0.58 0.28
C
0.76 0.42 0.72
C
0.26 0.83 0.05
C
0.74 0.17 0.95
N
0.16 0.49 0.20
N
0.84 0.51 0.80
N
0.18 0.75 0.97
N
0.82 0.25 0.03
Cl
0.27 0.25 0.95
Cl
0.73 0.75 0.05
Cl
0.29 0.55 0.68
Cl
0.71 0.45 0.32
O
0.28 0.87 0.35
O
0.72 0.13 0.65
O
0.99 0.80 0.33
O
0.01 0.20 0.67
O
0.24 0.20 0.37
O
0.76 0.80 0.63
O
0.23 0.94 0.66
O
0.77 0.06 0.34 | mb-mp-gap-000142 | P-1
O (2i) O
O (2i) O
C (2i) [CH2][N]
C (2i) [CH2][N]
H (2i) [CH]
H (2i) [CH]
H (2i) [CH]
H (2i) [CH]
P (2i) [C]P(=O)([O])[C]
O (2i) [H].[H].O=[P]
O (2i) [H].[H].O=[P]
Cl (2i) [H].[H].[H].[H].Cl[Pt].[K]
Cl (2i) [H].[H].[H].[H].Cl[Pt].[K]
K (2i) [H].[O][K].[O].[Cl].[Cl].[Cl].[OH].[OH].[OH]
N (2i) [NH2]
N (2i) [NH2]
H (2i) [NH]
H (2i) [NH]
H (2i) [NH]
H (2i) [NH]
Pt (2i) [N][Pt](Cl)(Cl)[N]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH]
H (2i) [OH] |
Cu20O56Si16 | Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O | data_Cu5(Si2O7)2
_symmetry_space_group_name_H-M Pbca
_cell_length_a 5.57
_cell_length_b 20.02
_cell_length_c 9.48
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 61
_chemical_formula_structural Cu5(Si2O7)2
_chemical_formula_sum 'Cu20 Si16 O56'
_cell_volume 1057.44
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 8 0.03 0.5 0.68 1.0
Si Si1 8 0.08 0.64 0.44 1.0
Si Si2 8 0.08 0.65 0.91 1.0
Cu Cu3 8 0.18 0.24 0.25 1.0
Cu Cu4 4 0.0 0.0 0.5 1.0
O O5 8 0.07 0.67 0.28 1.0
O O6 8 0.07 0.7 0.77 1.0
O O7 8 0.1 0.57 0.86 1.0
O O8 8 0.1 0.56 0.46 1.0
O O9 8 0.15 0.53 0.16 1.0
O O10 8 0.17 0.17 0.51 1.0
O O11 8 0.17 0.17 0.99 1.0
| data_Cu5(Si2O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57
_cell_length_b 9.48
_cell_length_c 20.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5(Si2O7)2
_chemical_formula_sum 'Cu20 Si16 O56'
_cell_volume 1057.44
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.82 0.75 0.24 1.0
Cu Cu1 1 0.68 0.25 0.76 1.0
Cu Cu2 1 0.32 0.25 0.26 1.0
Cu Cu3 1 0.18 0.75 0.74 1.0
Cu Cu4 1 0.18 0.25 0.76 1.0
Cu Cu5 1 0.32 0.75 0.24 1.0
Cu Cu6 1 0.68 0.75 0.74 1.0
Cu Cu7 1 0.82 0.25 0.26 1.0
Cu Cu8 1 0.47 0.68 1.0 1.0
Cu Cu9 1 0.03 0.18 0.0 1.0
Cu Cu10 1 0.97 0.32 0.5 1.0
Cu Cu11 1 0.53 0.82 0.5 1.0
Cu Cu12 1 0.53 0.32 0.0 1.0
Cu Cu13 1 0.97 0.82 1.0 1.0
Cu Cu14 1 0.03 0.68 0.5 1.0
Cu Cu15 1 0.47 0.18 0.5 1.0
Cu Cu16 1 0.5 0.0 0.0 1.0
Cu Cu17 1 0.0 0.5 0.0 1.0
Cu Cu18 1 0.0 0.0 0.5 1.0
Cu Cu19 1 0.5 0.5 0.5 1.0
Si Si20 1 0.08 0.94 0.14 1.0
Si Si21 1 0.42 0.44 0.86 1.0
Si Si22 1 0.58 0.06 0.36 1.0
Si Si23 1 0.92 0.56 0.64 1.0
Si Si24 1 0.92 0.06 0.86 1.0
Si Si25 1 0.58 0.56 0.14 1.0
Si Si26 1 0.42 0.94 0.64 1.0
Si Si27 1 0.08 0.44 0.36 1.0
Si Si28 1 0.58 0.09 0.15 1.0
Si Si29 1 0.92 0.59 0.85 1.0
Si Si30 1 0.08 0.91 0.35 1.0
Si Si31 1 0.42 0.41 0.65 1.0
Si Si32 1 0.42 0.91 0.85 1.0
Si Si33 1 0.08 0.41 0.15 1.0
Si Si34 1 0.92 0.09 0.65 1.0
Si Si35 1 0.58 0.59 0.35 1.0
O O36 1 0.07 0.78 0.17 1.0
O O37 1 0.43 0.28 0.83 1.0
O O38 1 0.57 0.22 0.33 1.0
O O39 1 0.93 0.72 0.67 1.0
O O40 1 0.93 0.22 0.83 1.0
O O41 1 0.57 0.72 0.17 1.0
O O42 1 0.43 0.78 0.67 1.0
O O43 1 0.07 0.28 0.33 1.0
O O44 1 0.1 0.96 0.06 1.0
O O45 1 0.4 0.46 0.94 1.0
O O46 1 0.6 0.04 0.44 1.0
O O47 1 0.9 0.54 0.56 1.0
O O48 1 0.9 0.04 0.94 1.0
O O49 1 0.6 0.54 0.06 1.0
O O50 1 0.4 0.96 0.56 1.0
O O51 1 0.1 0.46 0.44 1.0
O O52 1 0.33 0.01 0.17 1.0
O O53 1 0.17 0.51 0.83 1.0
O O54 1 0.83 0.99 0.33 1.0
O O55 1 0.67 0.49 0.67 1.0
O O56 1 0.67 0.99 0.83 1.0
O O57 1 0.83 0.49 0.17 1.0
O O58 1 0.17 0.01 0.67 1.0
O O59 1 0.33 0.51 0.33 1.0
O O60 1 0.83 0.01 0.17 1.0
O O61 1 0.67 0.51 0.83 1.0
O O62 1 0.33 0.99 0.33 1.0
O O63 1 0.17 0.49 0.67 1.0
O O64 1 0.17 0.99 0.83 1.0
O O65 1 0.33 0.49 0.17 1.0
O O66 1 0.67 0.01 0.67 1.0
O O67 1 0.83 0.51 0.33 1.0
O O68 1 0.57 0.23 0.2 1.0
O O69 1 0.93 0.73 0.8 1.0
O O70 1 0.07 0.77 0.3 1.0
O O71 1 0.43 0.27 0.7 1.0
O O72 1 0.43 0.77 0.8 1.0
O O73 1 0.07 0.27 0.2 1.0
O O74 1 0.93 0.23 0.7 1.0
O O75 1 0.57 0.73 0.3 1.0
O O76 1 0.6 0.14 0.07 1.0
O O77 1 0.9 0.64 0.93 1.0
O O78 1 0.1 0.86 0.43 1.0
O O79 1 0.4 0.36 0.57 1.0
O O80 1 0.4 0.86 0.93 1.0
O O81 1 0.1 0.36 0.07 1.0
O O82 1 0.9 0.14 0.57 1.0
O O83 1 0.6 0.64 0.43 1.0
O O84 1 0.35 0.16 0.97 1.0
O O85 1 0.15 0.66 0.03 1.0
O O86 1 0.85 0.84 0.53 1.0
O O87 1 0.65 0.34 0.47 1.0
O O88 1 0.65 0.84 0.03 1.0
O O89 1 0.85 0.34 0.97 1.0
O O90 1 0.15 0.16 0.47 1.0
O O91 1 0.35 0.66 0.53 1.0
| Cu
Cu 1 11.6
Cu 1 5.6 2 61
Cu 2 5.5 3 78 1 60
Cu 2 2.8 4 61 3 -83
Cu 1 2.8 3 59 4 -76
Cu 4 2.8 2 61 5 -180
Cu 3 2.8 1 59 6 -180
Cu 7 5.4 4 77 2 -76
Cu 3 5.5 8 107 6 89
Cu 8 4.9 2 16 3 155
Cu 7 4.9 4 80 11 49
Cu 10 3.1 3 72 8 -25
Cu 9 3.1 7 76 4 -156
Cu 12 3.1 4 67 6 -2
Cu 11 3.1 3 54 8 -151
Cu 13 3.0 10 62 3 90
Cu 10 3.0 13 68 17 -177
Cu 16 3.1 3 84 5 61
Cu 16 3.0 12 0 15 91
Si 6 3.0 1 116 18 -70
Si 5 3.0 2 62 9 2
Si 8 3.0 3 62 16 35
Si 7 3.0 11 12 20 -157
Si 2 3.0 22 99 5 -114
Si 1 3.0 6 62 13 -2
Si 4 3.0 7 62 12 -35
Si 3 3.0 15 12 20 157
Si 8 3.1 3 64 17 -9
Si 7 3.1 22 48 14 41
Si 6 3.1 15 38 12 -84
Si 5 3.1 2 64 20 -9
Si 4 3.1 7 64 9 40
Si 3 3.1 18 12 26 103
Si 2 3.1 11 38 16 84
Si 1 3.1 6 64 20 9
O 21 1.7 6 36 34 23
O 22 1.7 2 36 5 44
O 23 1.7 3 36 8 44
O 24 1.7 7 36 27 75
O 25 1.7 2 36 38 -103
O 26 1.7 6 36 1 -44
O 27 1.7 7 36 4 -44
O 28 1.7 3 36 39 -103
O 21 1.6 37 120 42 82
O 22 1.6 9 35 38 25
O 23 1.6 16 33 39 156
O 24 1.6 11 35 20 -48
O 25 1.6 41 120 38 -82
O 26 1.6 13 35 42 -25
O 27 1.6 12 33 43 -156
O 28 1.6 15 35 20 48
O 29 1.6 3 70 17 -61
O 22 1.7 38 103 46 -116
O 1 3.0 12 46 36 179
O 32 1.6 24 18 40 -54
O 33 1.6 7 70 43 -117
O 26 1.7 42 103 50 116
O 5 3.0 19 27 16 -105
O 36 1.6 28 18 44 54
O 29 1.6 53 114 8 81
O 30 1.6 22 19 38 54
O 31 1.6 55 21 6 -101
O 32 1.6 4 37 56 -178
O 33 1.6 57 114 4 -81
O 34 1.6 26 19 42 -54
O 35 1.6 59 21 2 101
O 36 1.6 8 37 60 178
O 29 1.7 8 32 3 37
O 30 1.7 7 32 40 66
O 31 1.7 6 32 37 66
O 32 1.7 5 32 2 37
O 33 1.7 4 32 7 -37
O 34 1.7 3 32 44 -66
O 35 1.7 2 32 41 -66
O 36 1.7 1 32 6 -37
O 29 1.6 17 33 13 -19
O 30 1.6 14 23 62 -53
O 31 1.6 15 23 63 -53
O 32 1.6 20 33 16 -19
O 33 1.6 9 23 65 53
O 34 1.6 18 33 10 19
O 35 1.6 11 23 67 53
O 36 1.6 20 33 12 19
O 46 2.9 38 64 49 -48
O 18 1.9 50 51 45 -1
O 12 1.9 51 92 48 -49
O 20 1.9 16 38 11 36
O 50 2.9 42 64 86 72
O 46 2.8 49 32 78 -25
O 19 1.9 16 34 47 -103
O 20 1.9 12 38 15 -36 | Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 5.57 9.48 20.02 90 90 90 | Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Cu Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 41 o o o 0 75 o o o 0 36 + o o 0 70 + o o 1 71 o o o 1 37 o o o 1 74 o o o 1 40 o o o 2 73 o o o 2 43 o o o 2 68 o o o 2 38 o o o 3 39 - o o 3 69 - o o 3 42 o o o 3 72 o o o 4 74 - o o 4 40 - o o 4 71 o o o 4 37 o o o 5 36 o o o 5 70 o o o 5 41 o o o 5 75 o o o 6 42 o o o 6 72 o o o 6 39 o o o 6 69 o o o 7 68 o o o 7 38 o o o 7 73 + o o 7 43 + o o 8 85 o o + 8 80 o o o 8 49 o o + 8 88 o o + 9 48 - o - 9 89 - o - 9 84 o o - 9 81 o o o 10 82 o o o 10 87 o o o 10 90 + o o 10 51 + o o 11 91 o o o 11 50 o o o 11 83 o o o 11 86 o o o 12 84 o o - 12 45 o o - 12 76 o o o 12 89 o o - 13 77 o o o 13 88 o o + 13 85 + o + 13 44 + o + 14 47 - o o 14 86 - o o 14 91 o o o 14 78 o o o 15 90 o o o 15 79 o o o 15 46 o o o 15 87 o o o 16 80 o - - 16 84 o o - 16 88 o - o 16 76 o o o 17 89 - o - 17 77 - o - 17 81 o o o 17 85 o o o 18 86 - - o 18 82 - o o 18 78 o - o 18 90 o o o 19 79 o o o 19 91 o o o 19 87 o o o 19 83 o o o 20 36 o o o 20 60 - + o 20 44 o o o 20 52 o + o 21 53 o o o 21 45 o o o 21 37 o o o 21 61 o o o 22 62 o - o 22 38 o o o 22 54 o - o 22 46 o o o 23 47 o o o 23 55 o o o 23 63 + o o 23 39 o o o 24 56 o - o 24 48 o o o 24 64 + - o 24 40 o o o 25 65 o o o 25 41 o o o 25 49 o o o 25 57 o o o 26 50 o o o 26 58 o + o 26 42 o o o 26 66 o + o 27 43 o o o 27 67 - o o 27 59 o o o 27 51 o o o 28 52 o o o 28 68 o o o 28 60 o o o 28 76 o o o 29 61 o o o 29 77 o o o 29 53 + o o 29 69 o o o 30 70 o o o 30 54 - o o 30 78 o o o 30 62 o o o 31 79 o o o 31 63 o o o 31 71 o o o 31 55 o o o 32 80 o o o 32 64 o o o 32 72 o o o 32 56 o o o 33 73 o o o 33 57 - o o 33 81 o o o 33 65 o o o 34 66 o o o 34 82 o o o 34 58 + o o 34 74 o o o 35 59 o o o 35 75 o o o 35 67 o o o 35 83 o o o | 5.6 9.5 20.0
90 90 90
Cu
0.82 0.75 0.24
Cu
0.68 0.25 0.76
Cu
0.32 0.25 0.26
Cu
0.18 0.75 0.74
Cu
0.18 0.25 0.76
Cu
0.32 0.75 0.24
Cu
0.68 0.75 0.74
Cu
0.82 0.25 0.26
Cu
0.47 0.68 1.00
Cu
0.03 0.18 0.00
Cu
0.97 0.32 0.50
Cu
0.53 0.82 0.50
Cu
0.53 0.32 0.00
Cu
0.97 0.82 1.00
Cu
0.03 0.68 0.50
Cu
0.47 0.18 0.50
Cu
0.50 0.00 0.00
Cu
0.00 0.50 0.00
Cu
0.00 0.00 0.50
Cu
0.50 0.50 0.50
Si
0.08 0.94 0.14
Si
0.42 0.44 0.86
Si
0.58 0.06 0.36
Si
0.92 0.56 0.64
Si
0.92 0.06 0.86
Si
0.58 0.56 0.14
Si
0.42 0.94 0.64
Si
0.08 0.44 0.36
Si
0.58 0.09 0.15
Si
0.92 0.59 0.85
Si
0.08 0.91 0.35
Si
0.42 0.41 0.65
Si
0.42 0.91 0.85
Si
0.08 0.41 0.15
Si
0.92 0.09 0.65
Si
0.58 0.59 0.35
O
0.07 0.78 0.17
O
0.43 0.28 0.83
O
0.57 0.22 0.33
O
0.93 0.72 0.67
O
0.93 0.22 0.83
O
0.57 0.72 0.17
O
0.43 0.78 0.67
O
0.07 0.28 0.33
O
0.10 0.96 0.06
O
0.40 0.46 0.94
O
0.60 0.04 0.44
O
0.90 0.54 0.56
O
0.90 0.04 0.94
O
0.60 0.54 0.06
O
0.40 0.96 0.56
O
0.10 0.46 0.44
O
0.33 0.01 0.17
O
0.17 0.51 0.83
O
0.83 0.99 0.33
O
0.67 0.49 0.67
O
0.67 0.99 0.83
O
0.83 0.49 0.17
O
0.17 0.01 0.67
O
0.33 0.51 0.33
O
0.83 0.01 0.17
O
0.67 0.51 0.83
O
0.33 0.99 0.33
O
0.17 0.49 0.67
O
0.17 0.99 0.83
O
0.33 0.49 0.17
O
0.67 0.01 0.67
O
0.83 0.51 0.33
O
0.57 0.23 0.20
O
0.93 0.73 0.80
O
0.07 0.77 0.30
O
0.43 0.27 0.70
O
0.43 0.77 0.80
O
0.07 0.27 0.20
O
0.93 0.23 0.70
O
0.57 0.73 0.30
O
0.60 0.14 0.07
O
0.90 0.64 0.93
O
0.10 0.86 0.43
O
0.40 0.36 0.57
O
0.40 0.86 0.93
O
0.10 0.36 0.07
O
0.90 0.14 0.57
O
0.60 0.64 0.43
O
0.35 0.16 0.97
O
0.15 0.66 0.03
O
0.85 0.84 0.53
O
0.65 0.34 0.47
O
0.65 0.84 0.03
O
0.85 0.34 0.97
O
0.15 0.16 0.47
O
0.35 0.66 0.53 | mb-mp-gap-000148 | Pbca
Cu (4b) [O][Cu]([O])([O])[O].[O].[O]
O (8c) [Cu]O[Cu].[Cu]
Cu (8c) [O][Cu]([O])([O])([O])[O]
Cu (8c) [O][Cu]([O])([O])[O]
Si (8c) [O][Si]([O])([O])[O]
Si (8c) [O][Si]([O])([O])[O]
O (8c) [Si]O[Cu]
O (8c) [Si]O[Cu].[Cu]
O (8c) [Si]O[Cu].[Cu]
O (8c) [Si]O[Cu][Cu]
O (8c) [Si]O[Si]
O (8c) [Si]O[Si] |
S36Sb16Sm12 | Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S | data_Sm3Sb4S9
_symmetry_space_group_name_H-M Pnma
_cell_length_a 15.86
_cell_length_b 3.85
_cell_length_c 24.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural Sm3Sb4S9
_chemical_formula_sum 'Sm12 Sb16 S36'
_cell_volume 1501.79
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 4 0.04 0.25 0.27 1.0
Sm Sm1 4 0.13 0.25 0.44 1.0
Sm Sm2 4 0.17 0.75 0.82 1.0
Sb Sb3 4 0.04 0.75 0.09 1.0
Sb Sb4 4 0.1 0.25 0.6 1.0
Sb Sb5 4 0.15 0.25 1.0 1.0
Sb Sb6 4 0.23 0.75 0.18 1.0
S S7 4 0.05 0.75 0.36 1.0
S S8 4 0.05 0.25 0.79 1.0
S S9 4 0.06 0.75 0.53 1.0
S S10 4 0.07 0.75 0.92 1.0
S S11 4 0.13 0.25 0.16 1.0
S S12 4 0.13 0.75 0.69 1.0
S S13 4 0.2 0.75 0.27 1.0
S S14 4 0.25 0.75 0.4 1.0
S S15 4 0.25 0.25 0.52 1.0
| data_Sm3Sb4S9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85
_cell_length_b 15.86
_cell_length_c 24.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Sb4S9
_chemical_formula_sum 'Sm12 Sb16 S36'
_cell_volume 1501.79
_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
Sm Sm0 1 0.75 0.37 0.06 1.0
Sm Sm1 1 0.75 0.87 0.44 1.0
Sm Sm2 1 0.25 0.63 0.94 1.0
Sm Sm3 1 0.25 0.13 0.56 1.0
Sm Sm4 1 0.75 0.17 0.18 1.0
Sm Sm5 1 0.75 0.67 0.32 1.0
Sm Sm6 1 0.25 0.83 0.82 1.0
Sm Sm7 1 0.25 0.33 0.68 1.0
Sm Sm8 1 0.75 0.46 0.23 1.0
Sm Sm9 1 0.75 0.96 0.27 1.0
Sm Sm10 1 0.25 0.54 0.77 1.0
Sm Sm11 1 0.25 0.04 0.73 1.0
Sb Sb12 1 0.75 0.35 0.5 1.0
Sb Sb13 1 0.75 0.85 1.0 1.0
Sb Sb14 1 0.25 0.65 0.5 1.0
Sb Sb15 1 0.25 0.15 0.0 1.0
Sb Sb16 1 0.75 0.04 0.91 1.0
Sb Sb17 1 0.75 0.54 0.59 1.0
Sb Sb18 1 0.25 0.96 0.09 1.0
Sb Sb19 1 0.25 0.46 0.41 1.0
Sb Sb20 1 0.75 0.4 0.9 1.0
Sb Sb21 1 0.75 0.9 0.6 1.0
Sb Sb22 1 0.25 0.6 0.1 1.0
Sb Sb23 1 0.25 0.1 0.4 1.0
Sb Sb24 1 0.75 0.23 0.82 1.0
Sb Sb25 1 0.75 0.73 0.68 1.0
Sb Sb26 1 0.25 0.77 0.18 1.0
Sb Sb27 1 0.25 0.27 0.32 1.0
S S28 1 0.75 0.25 0.6 1.0
S S29 1 0.75 0.75 0.9 1.0
S S30 1 0.25 0.75 0.4 1.0
S S31 1 0.25 0.25 0.1 1.0
S S32 1 0.75 0.05 0.64 1.0
S S33 1 0.75 0.55 0.86 1.0
S S34 1 0.25 0.95 0.36 1.0
S S35 1 0.25 0.45 0.14 1.0
S S36 1 0.75 0.45 0.71 1.0
S S37 1 0.75 0.95 0.79 1.0
S S38 1 0.25 0.55 0.29 1.0
S S39 1 0.25 0.05 0.21 1.0
S S40 1 0.75 0.2 0.73 1.0
S S41 1 0.75 0.7 0.77 1.0
S S42 1 0.25 0.8 0.27 1.0
S S43 1 0.25 0.3 0.23 1.0
S S44 1 0.75 0.07 0.08 1.0
S S45 1 0.75 0.57 0.42 1.0
S S46 1 0.25 0.93 0.92 1.0
S S47 1 0.25 0.43 0.58 1.0
S S48 1 0.75 0.06 0.47 1.0
S S49 1 0.75 0.56 0.03 1.0
S S50 1 0.25 0.94 0.53 1.0
S S51 1 0.25 0.44 0.97 1.0
S S52 1 0.75 0.25 0.98 1.0
S S53 1 0.75 0.75 0.52 1.0
S S54 1 0.25 0.75 0.02 1.0
S S55 1 0.25 0.25 0.48 1.0
S S56 1 0.75 0.13 0.31 1.0
S S57 1 0.75 0.63 0.19 1.0
S S58 1 0.25 0.87 0.69 1.0
S S59 1 0.25 0.37 0.81 1.0
S S60 1 0.75 0.37 0.34 1.0
S S61 1 0.75 0.87 0.16 1.0
S S62 1 0.25 0.63 0.66 1.0
S S63 1 0.25 0.13 0.84 1.0
| Sm
Sm 1 12.1
Sm 2 13.0 1 121
Sm 3 12.1 2 59 1 0
Sm 1 4.2 4 32 2 161
Sm 2 4.2 1 7 5 0
Sm 3 4.2 2 32 6 -162
Sm 4 4.2 3 7 7 0
Sm 6 4.1 1 20 5 0
Sm 2 4.4 6 67 9 -180
Sm 8 4.1 3 20 7 0
Sm 4 4.4 8 67 11 180
Sb 4 4.3 8 68 6 18
Sb 3 4.3 7 68 11 151
Sb 2 4.3 6 68 13 -29
Sb 1 4.3 5 68 9 -151
Sb 12 4.8 8 105 11 -24
Sb 15 3.3 13 47 8 52
Sb 10 4.8 6 105 9 24
Sb 13 3.3 15 47 6 -52
Sb 3 4.3 11 60 17 19
Sb 2 4.1 15 74 18 -56
Sb 1 4.3 9 60 19 -19
Sb 4 4.1 13 74 20 56
Sb 21 3.1 17 39 12 -24
Sb 22 3.1 18 39 11 24
Sb 23 3.1 19 39 10 24
Sb 24 3.1 20 39 9 -24
S 4 2.8 8 45 13 46
S 3 2.8 7 45 14 -46
S 2 2.8 6 45 15 -46
S 1 2.8 5 45 16 46
S 4 3.0 12 43 29 65
S 21 2.5 3 43 11 50
S 2 3.0 10 43 31 -65
S 23 2.5 1 43 9 -50
S 11 2.8 8 45 18 -49
S 7 2.9 30 91 26 -74
S 9 2.8 6 45 20 49
S 5 2.9 32 91 28 74
S 25 2.5 8 42 29 -17
S 26 2.5 7 42 30 17
S 27 2.5 6 42 31 17
S 28 2.5 5 42 32 -17
S 16 3.0 5 36 32 179
S 20 2.6 15 53 6 40
S 14 3.0 7 36 30 -179
S 18 2.6 13 53 8 -40
S 24 2.7 4 53 33 -12
S 23 2.7 1 44 36 173
S 22 2.7 2 53 35 12
S 21 2.7 3 44 34 -173
S 21 3.0 52 79 17 -27
S 15 2.6 2 39 22 -35
S 23 3.0 50 79 19 27
S 13 2.6 4 39 24 35
S 28 2.9 24 58 5 -25
S 9 2.9 27 21 23 93
S 26 2.9 22 58 7 25
S 11 2.9 25 21 21 -93
S 28 2.6 9 41 20 -51
S 27 2.6 10 41 19 51
S 26 2.6 11 41 18 51
S 25 2.6 12 41 17 -51 | Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 3.85 15.86 24.59 90 90 90 | Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sm Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S 0 31 o o o 0 31 + o o 0 51 o o - 0 51 + o - 0 35 o o o 0 35 + o o 0 52 o o - 0 49 o o o 1 30 o o o 1 30 + o o 1 34 o o o 1 34 + o o 1 50 o o o 1 50 + o o 1 53 o o o 1 48 o + o 2 33 - o o 2 33 o o o 2 49 - o + 2 49 o o + 2 29 - o o 2 29 o o o 2 51 o o o 2 54 o o + 3 48 - o o 3 48 o o o 3 32 - o o 3 32 o o o 3 28 - o o 3 28 o o o 3 50 o - o 3 55 o o o 4 39 o o o 4 39 + o o 4 31 o o o 4 31 + o o 4 43 o o o 4 43 + o o 4 44 o o o 4 56 o o o 5 38 o o o 5 38 + o o 5 42 o o o 5 42 + o o 5 30 o o o 5 30 + o o 5 57 o o o 5 45 o o o 6 41 - o o 6 41 o o o 6 29 - o o 6 29 o o o 6 37 - o o 6 37 o o o 6 58 o o o 6 46 o o o 7 28 - o o 7 28 o o o 7 40 - o o 7 40 o o o 7 36 - o o 7 36 o o o 7 47 o o o 7 59 o o o 8 43 o o o 8 43 + o o 8 35 o o o 8 35 + o o 8 38 o o o 8 38 + o o 8 60 o o o 8 57 o o o 9 42 o o o 9 42 + o o 9 34 o o o 9 34 + o o 9 39 o + o 9 39 + + o 9 61 o o o 9 56 o + o 10 36 - o o 10 36 o o o 10 41 - o o 10 41 o o o 10 33 - o o 10 33 o o o 10 59 o o o 10 62 o o o 11 37 - - o 11 37 o - o 11 40 - o o 11 40 o o o 11 32 - o o 11 32 o o o 11 58 o - o 11 63 o o o 12 55 o o o 12 55 + o o 12 47 o o o 12 47 + o o 12 28 o o o 13 54 o o + 13 54 + o + 13 46 o o o 13 46 + o o 13 29 o o o 14 45 - o o 14 45 o o o 14 53 - o o 14 53 o o o 14 30 o o o 15 44 - o o 15 44 o o o 15 52 - o - 15 52 o o - 15 31 o o o 16 46 o - o 16 46 + - o 16 63 o o o 16 63 + o o 16 37 o - o 17 47 o o o 17 47 + o o 17 62 o o o 17 62 + o o 17 36 o o o 18 61 - o o 18 61 o o o 18 44 - + o 18 44 o + o 18 39 o + o 19 60 - o o 19 60 o o o 19 45 - o o 19 45 o o o 19 38 o o o 20 59 o o o 20 59 + o o 20 51 o o o 20 51 + o o 20 24 o o o 20 52 o o o 20 33 o o o 21 58 o o o 21 58 + o o 21 50 o o o 21 50 + o o 21 53 o o o 21 25 o o o 21 32 o + o 22 49 - o o 22 49 o o o 22 57 - o o 22 57 o o o 22 35 o o o 22 54 o o o 22 26 o o o 23 48 - o o 23 48 o o o 23 56 - o o 23 56 o o o 23 34 o - o 23 27 o o o 23 55 o o o 24 63 o o o 24 63 + o o 24 59 o o o 24 59 + o o 24 40 o o o 25 62 o o o 25 62 + o o 25 58 o o o 25 58 + o o 25 41 o o o 26 57 - o o 26 57 o o o 26 61 - o o 26 61 o o o 26 42 o o o 27 56 - o o 27 56 o o o 27 60 - o o 27 60 o o o 27 43 o o o 28 40 o o o 28 32 o o o 29 41 o o o 29 33 o o o 30 42 o o o 30 34 o o o 31 43 o o o 31 35 o o o 32 40 o o o 33 41 o o o 34 42 o o o 35 43 o o o 36 59 o o o 36 59 + o o 37 58 o o o 37 58 + o o 38 57 - o o 38 57 o o o 39 56 - o o 39 56 o o o 48 50 o - o 48 50 + - o 49 51 o o - 49 51 + o - | 3.8 15.9 24.6
90 90 90
Sm
0.75 0.37 0.06
Sm
0.75 0.87 0.44
Sm
0.25 0.63 0.94
Sm
0.25 0.13 0.56
Sm
0.75 0.17 0.18
Sm
0.75 0.67 0.32
Sm
0.25 0.83 0.82
Sm
0.25 0.33 0.68
Sm
0.75 0.46 0.23
Sm
0.75 0.96 0.27
Sm
0.25 0.54 0.77
Sm
0.25 0.04 0.73
Sb
0.75 0.35 0.50
Sb
0.75 0.85 1.00
Sb
0.25 0.65 0.50
Sb
0.25 0.15 0.00
Sb
0.75 0.04 0.91
Sb
0.75 0.54 0.59
Sb
0.25 0.96 0.09
Sb
0.25 0.46 0.41
Sb
0.75 0.40 0.90
Sb
0.75 0.90 0.60
Sb
0.25 0.60 0.10
Sb
0.25 0.10 0.40
Sb
0.75 0.23 0.82
Sb
0.75 0.73 0.68
Sb
0.25 0.77 0.18
Sb
0.25 0.27 0.32
S
0.75 0.25 0.60
S
0.75 0.75 0.90
S
0.25 0.75 0.40
S
0.25 0.25 0.10
S
0.75 0.05 0.64
S
0.75 0.55 0.86
S
0.25 0.95 0.36
S
0.25 0.45 0.14
S
0.75 0.45 0.71
S
0.75 0.95 0.79
S
0.25 0.55 0.29
S
0.25 0.05 0.21
S
0.75 0.20 0.73
S
0.75 0.70 0.77
S
0.25 0.80 0.27
S
0.25 0.30 0.23
S
0.75 0.07 0.08
S
0.75 0.57 0.42
S
0.25 0.93 0.92
S
0.25 0.43 0.58
S
0.75 0.06 0.47
S
0.75 0.56 0.03
S
0.25 0.94 0.53
S
0.25 0.44 0.97
S
0.75 0.25 0.98
S
0.75 0.75 0.52
S
0.25 0.75 0.02
S
0.25 0.25 0.48
S
0.75 0.13 0.31
S
0.75 0.63 0.19
S
0.25 0.87 0.69
S
0.25 0.37 0.81
S
0.75 0.37 0.34
S
0.75 0.87 0.16
S
0.25 0.63 0.66
S
0.25 0.13 0.84 | mb-mp-gap-000150 | Pnma
S (4c) S1[Sm]2S[Sm]1S2.[Sb][Sb].[Sb][Sb]
Sb (4c) [S][Sb]([S])[S].[S].[S].[S].[Sb]
Sb (4c) [S][Sb]([S])[S].[S].[S].[Sb]
Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb]
Sb (4c) [S][Sb][S].[S].[S].[S].[Sb].[Sb]
S (4c) [S][Sm@]12S[Sm@@]2(S21[Sm]1[Sm]2S1)[S].[Sb]
S (4c) [S][Sm@]12S[Sm]3[S@]42[Sm@]1([S])S[Sm]34.[Sb]
Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]
Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]
Sm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]
S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb]
S (4c) [Sb][S]([Sm]([S])[S])[Sb].[Sb].[Sb]
S (4c) [Sb][S]([Sm])[Sb].[Sb]
S (4c) [Sb][S]12([Sb])[Sm]3S[Sm]2[Sm]1S3
S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1
S (4c) [Sb][S]12([Sm]3[Sm]1S3)[Sm]1[Sm]2S1 |
AsSeU2 | U U As Se | data_U2AsSe
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.52
_cell_length_b 3.52
_cell_length_c 7.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural U2AsSe
_chemical_formula_sum 'U2 As1 Se1'
_cell_volume 88.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 2 0.5 0.5 0.24 1.0
As As1 1 0.0 0.0 0.0 1.0
Se Se2 1 0.0 0.0 0.5 1.0
| data_U2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52
_cell_length_b 3.52
_cell_length_c 7.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2AsSe
_chemical_formula_sum 'U2 As1 Se1'
_cell_volume 88.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.5 0.5 0.24 1.0
U U1 1 0.5 0.5 0.76 1.0
As As2 1 0.0 0.0 0.0 1.0
Se Se3 1 0.0 0.0 0.5 1.0
| U
U 1 3.7
As 1 3.0 2 125
Se 1 3.1 2 54 3 0 | U U As Se 3.52 3.52 7.13 90 90 90 | U U As Se 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 o o - 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 2 3 o o - 2 3 o o o 3 3 + o o 3 3 o + o | 3.5 3.5 7.1
90 90 90
U
0.50 0.50 0.24
U
0.50 0.50 0.76
As
0.00 0.00 0.00
Se
0.00 0.00 0.50 | mb-mp-gap-000169 | P4/mmm
As (1a) [Se]1[U]2345[U]6781[As]2[U]1298[U@@]84[As]3[U]345([As]72)[U@]8([Se]9)[U]2[As]3[U@]42[As]61
Se (1b) [Se]1[U]2345[Se][U]675[U@]5([U]89%101[Se][U]16%10[As]2[U]231[U]19([U@@]45[As]81)[Se]2)[Se]7
U (2h) [U][As]1[U@]23[Se][U@@]45[As]3[U]361([Se]2)[Se][U@]([As]3[U])([As]46)[Se]5 |
Al3CoRh2U3 | U U U Al Al Al Co Rh Rh | data_U3Al3CoRh2
_symmetry_space_group_name_H-M P-6
_cell_length_a 6.75
_cell_length_b 6.75
_cell_length_c 4.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 174
_chemical_formula_structural U3Al3CoRh2
_chemical_formula_sum 'U3 Al3 Co1 Rh2'
_cell_volume 162.92
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 3 0.09 0.77 0.5 1.0
Al Al1 3 0.43 0.1 0.0 1.0
Co Co2 1 0.0 0.0 0.0 1.0
Rh Rh3 1 0.33 0.67 0.0 1.0
Rh Rh4 1 0.67 0.33 0.5 1.0
| data_U3Al3CoRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13
_cell_length_b 6.75
_cell_length_c 6.76
_cell_angle_alpha 119.99
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Al3CoRh2
_chemical_formula_sum 'U3 Al3 Co1 Rh2'
_cell_volume 163.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.5 0.56 0.98 1.0
U U1 1 0.5 0.42 0.44 1.0
U U2 1 0.5 0.02 0.58 1.0
Al Al3 1 0.0 0.24 1.0 1.0
Al Al4 1 0.0 0.76 0.76 1.0
Al Al5 1 0.0 0.0 0.24 1.0
Co Co6 1 0.0 0.33 0.67 1.0
Rh Rh7 1 0.0 0.67 0.33 1.0
Rh Rh8 1 0.5 0.0 0.0 1.0
| U
U 1 3.3
U 2 3.3 1 60
Al 1 3.1 3 60 2 129
Al 2 3.1 1 60 4 85
Al 3 3.1 2 60 5 85
Co 5 2.6 6 30 4 0
Rh 5 2.7 2 62 7 -117
Rh 6 2.6 2 59 3 -101 | U U U Al Al Al Co Rh Rh 4.13 6.75 6.76 119 90 90 | U U U Al Al Al Co Rh Rh 0 6 o o o 0 6 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 5 o + + 0 5 + + + 0 7 o o + 0 7 + o + 0 2 o o o 0 1 o o o 0 8 o + + 1 3 o o - 1 3 + o - 1 6 o o o 1 6 + o o 1 5 o o o 1 5 + o o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 8 o o o 1 2 o o o 2 5 o o o 2 5 + o o 2 7 o - o 2 7 + - o 2 4 o - o 2 4 + - o 2 6 o o o 2 6 + o o 2 3 o o o 2 3 + o o 2 8 o o + 3 8 - o + 3 8 o o + 3 5 o o + 3 4 o - o 3 6 o o o 3 7 o o + 4 8 - + + 4 8 o + + 4 7 o o o 4 6 o o o 4 5 o + + 5 8 - o o 5 8 o o o 5 7 o - o 5 6 o o o | 4.1 6.7 6.8
119 90 90
U
0.50 0.56 0.98
U
0.50 0.42 0.44
U
0.50 0.02 0.58
Al
0.00 0.24 1.00
Al
0.00 0.76 0.76
Al
0.00 0.00 0.24
Co
0.00 0.33 0.67
Rh
0.00 0.67 0.33
Rh
0.50 0.00 0.00 | mb-mp-gap-000170 | Pm
Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152
Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152
Al (1a) [Al]12345[Al]6789[Al]%10%11%123[Rh]346[U]462[U]2%131[Rh]57%10[U@@]18[U@@]52[Rh]%114%13[U@@]26[U@@]93[Co]%12152
Co (1a) [U]1234[Al]567[U]892[U]2%101[Al]1%113[U]345[U@@]46[Al]59%10[Co]7821[U]%11345
Rh (1a) [U]1234[U]567[Al]891[U]1%104[U]4%11%123[Al]325[U]2574[U]4681[Rh]9%1132[Al]%10%1254
Rh (1b) [Al]1234[Al]567[Al]891[U]12[Al]2%10%11[Rh]%12468[Al]41%10[U]35[Al]%11%124[U]792
U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036
U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036
U (1b) [Al]12[Rh]3[Al]4[Co]567[Al@@]82[Rh]291[U]1%1035[Rh]3[Al]2[Al@@]29[U]568[U]647[Co]125[Al@]%1036 |
Fe17N2Tb2 | Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N | data_Tb2Fe17N2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.68
_cell_length_b 8.54
_cell_length_c 6.52
_cell_angle_alpha 90.0
_cell_angle_beta 98.59
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Tb2Fe17N2
_chemical_formula_sum 'Tb4 Fe34 N4'
_cell_volume 532.85
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_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 4 0.16 0.5 0.34 1.0
Fe Fe1 8 0.1 0.25 0.66 1.0
Fe Fe2 8 0.14 0.14 0.28 1.0
Fe Fe3 4 0.0 0.29 0.0 1.0
Fe Fe4 4 0.1 0.0 0.9 1.0
Fe Fe5 4 0.16 0.5 0.86 1.0
Fe Fe6 4 0.25 0.25 0.0 1.0
Fe Fe7 2 0.0 0.0 0.5 1.0
N N8 4 0.25 0.25 0.5 1.0
| data_Tb2Fe17N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45
_cell_length_b 6.52
_cell_length_c 6.45
_cell_angle_alpha 83.57
_cell_angle_beta 82.82
_cell_angle_gamma 83.57
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Fe17N2
_chemical_formula_sum 'Tb2 Fe17 N2'
_cell_volume 266.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66 0.66 0.66 1.0
Tb Tb1 1 0.34 0.34 0.34 1.0
Fe Fe2 1 0.34 0.86 0.34 1.0
Fe Fe3 1 0.85 0.34 0.35 1.0
Fe Fe4 1 0.35 0.34 0.85 1.0
Fe Fe5 1 0.66 0.14 0.66 1.0
Fe Fe6 1 0.15 0.66 0.65 1.0
Fe Fe7 1 0.65 0.66 0.15 1.0
Fe Fe8 1 0.71 0.0 0.29 1.0
Fe Fe9 1 0.0 0.28 0.72 1.0
Fe Fe10 1 0.28 0.72 1.0 1.0
Fe Fe11 1 1.0 0.72 0.28 1.0
Fe Fe12 1 0.72 0.28 0.0 1.0
Fe Fe13 1 0.29 0.0 0.71 1.0
Fe Fe14 1 0.0 0.5 0.0 1.0
Fe Fe15 1 0.5 0.0 0.0 1.0
Fe Fe16 1 0.0 0.0 0.5 1.0
Fe Fe17 1 0.9 0.9 0.9 1.0
Fe Fe18 1 0.1 0.1 0.1 1.0
N N19 1 0.0 0.5 0.5 1.0
N N20 1 0.5 0.5 0.0 1.0
| Tb
Tb 1 3.9
Fe 1 3.1 2 55
Fe 1 3.1 2 54 3 -121
Fe 1 3.1 2 54 4 -118
Fe 4 2.5 5 31 2 -107
Fe 3 2.5 5 31 2 106
Fe 3 2.5 4 31 2 -106
Fe 4 2.6 6 61 2 -71
Fe 5 2.6 7 63 2 -71
Fe 7 2.6 5 63 1 -71
Fe 8 2.6 4 63 1 71
Fe 9 2.5 4 61 8 34
Fe 10 2.5 5 61 6 32
Fe 2 3.3 3 81 13 -93
Fe 13 2.4 9 60 2 -83
Fe 10 2.4 14 60 2 83
Fe 1 3.1 12 88 11 -75
Fe 16 2.6 17 36 15 -35
N 10 1.9 7 45 2 -63
N 13 1.9 8 45 2 63 | Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 6.45 6.52 6.45 83 82 83 | Tb Tb Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe N N 0 5 o o o 0 5 o + o 0 20 o o + 0 4 o o o 0 7 o o o 0 7 o o + 0 6 o o o 0 6 + o o 0 2 o o o 0 15 o + + 0 13 o + o 0 10 o o o 0 19 + o o 0 3 o o o 0 14 + o + 0 9 + o o 0 12 o o + 0 16 + + o 0 8 o + o 0 11 o o o 0 17 o o o 1 18 o o o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 o o o 1 16 o o o 1 13 o o o 1 9 o o o 1 14 o o o 1 10 o o - 1 11 - o o 1 19 o o o 1 6 o o o 1 15 o o o 1 12 o o o 1 8 o o o 1 4 o o - 1 4 o o o 1 5 o o o 1 20 o o o 1 7 o o o 2 10 o o - 2 11 - o o 2 6 o o o 2 18 o + o 2 16 o + o 2 13 o + o 2 7 o o o 2 15 o + o 2 8 o + o 3 12 o o o 3 8 o o o 3 5 o o o 3 7 o o o 3 18 + o o 3 16 + o o 3 9 + o o 3 14 + o o 3 11 o o o 3 19 + o o 4 13 o o o 4 9 o o o 4 18 o o + 4 6 o o o 4 14 o o + 4 10 o o o 4 5 o o o 4 15 o o + 4 12 o o + 4 20 o o + 5 13 o o o 5 15 o o + 5 16 + o o 5 8 o o o 5 17 o - o 5 9 + o o 5 12 o o + 6 19 o o o 6 14 o o + 6 9 o o o 6 16 o + o 6 11 - o o 6 17 - o o 6 13 o + o 6 10 o o o 7 20 o o o 7 15 o + o 7 10 o o - 7 14 + o o 7 12 o o o 7 17 o o - 7 8 o + o 7 11 o o o 8 15 o o o 8 11 o - o 8 17 o - - 8 18 + o o 8 12 o o o 8 16 + o o 9 16 o o o 9 17 - - o 9 12 - o + 9 13 o o o 9 18 o o + 9 19 o o o 9 14 o o + 10 14 o o + 10 17 - o o 10 18 o + + 10 11 - o + 10 20 o o + 10 13 o + o 10 15 o + + 11 14 + o o 11 19 + o o 11 17 o o - 11 18 + + o 11 16 + + o 12 15 o o o 12 20 o o o 12 17 o - - 12 18 + o o 12 14 + o o 13 17 - - o 13 16 o o o 13 18 o o + 13 15 o o + 14 17 - o - 14 18 o o o 15 18 o o o 15 17 o - - 16 17 - - o 16 18 o o o 17 18 + + + | 6.5 6.5 6.5
83 82 83
Tb
0.66 0.66 0.66
Tb
0.34 0.34 0.34
Fe
0.34 0.86 0.34
Fe
0.85 0.34 0.35
Fe
0.35 0.34 0.85
Fe
0.66 0.14 0.66
Fe
0.15 0.66 0.65
Fe
0.65 0.66 0.15
Fe
0.71 0.00 0.29
Fe
0.00 0.28 0.72
Fe
0.28 0.72 1.00
Fe
1.00 0.72 0.28
Fe
0.72 0.28 0.00
Fe
0.29 0.00 0.71
Fe
0.00 0.50 0.00
Fe
0.50 0.00 0.00
Fe
0.00 0.00 0.50
Fe
0.90 0.90 0.90
Fe
0.10 0.10 0.10
N
0.00 0.50 0.50
N
0.50 0.50 0.00 | mb-mp-gap-000175 | C2/m
Fe (1c) [Fe]1234[Fe]567[Tb]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Fe]1%102[Tb]%13%145[Fe]%15%1671)[Fe]%11%12346
Fe (2e) [Fe]1234[Fe]567[Fe]82[Fe]291[Fe]1%1046[Fe]467[Fe]35[Fe]34[Fe]421[Fe]89[Fe]%10634
N (2f) [Fe][N]1([Fe])[Fe]2[Tb][Fe]1[Tb]2
Fe (2g) [Fe]1234[Fe]567[Fe]89%103[Fe]3%11%122[Fe]2%131[Fe]1%1445[Fe]45%157[Fe]68([Fe]9%11%1314)[Fe@]1%15[Tb@]%10%12[Fe@]32[Tb@]%1451
Fe (2i) [Fe]12345[Fe]6789[Fe]%10%11%122[Tb@]21[Fe]1%1336[Fe]364[Fe]45%10[Fe]5%1073[Fe]3%136[Fe]691[Fe]172[Fe]28%11[Fe@@]%124[Fe]512[Fe]%10367
Tb (2i) [Fe]1[Fe]2[N][Tb]345[N][Fe]1[Fe]1[Fe@]67[Fe]2[Fe@]36[Fe]([Fe@@]417)[Fe]5
Fe (2i) [Tb]12[Fe]345[Fe]678[Fe@@]92[Tb]2%10%11[Fe@@]%121[Fe]1%133[Fe]3%14%154[Fe]4%1656[Fe]579%10[Fe]8%13%144[Fe]2%1213[Tb]%11%15%165
Fe (4j) [N][Fe]1234[Fe]5[Fe@]63[Fe]345[Fe]451[Fe@]2([Fe]4)[Fe@@]635
Fe (4j) [N][Fe]1234[Fe]5[Fe]3[Fe][Fe]2[Fe]1[Fe]45 |
Dataset Card for MatText
Dataset Summary
The dataset contains crystal structures in various text representations and labels for some subsets.
Supported Tasks and Leaderboards
The task for the pertaining dataset is self-supervised language modeling. For the fine-tuning dataset, supervised property prediction.
Languages
This is not a natural language dataset.
Dataset Structure
Data Instances
The instances represent materials. They are crystal structures of 3D-connected solid materials.
Data Fields
local_env
(string): The Local Env text representation of a materialslices
(string): The SLICES representation of a materialcif_p1
(string): The CIF representation of a material in P$_1$ symmetrycomposition
(string): The composition of a material in Hill notationcrystal_text_llm
(string): The text representation of a material proposed in Gruver et al.atom_sequences_plusplus
(string): A space-separated enumeration of element symbols and the lattice parameterslabels
(float): For thegvrh
datasets, the targets are the base 10 logarithm of the DFT Voigt-Reuss-Hill average shear moduli in GPa. For thekvrh
datasets, the base 10 logarithm of the DFT Voigt-Reuss-Hill average bulk moduli in GPa. For theperovskite
dataset, the labels are the heat of formation of the entire cell, in eV, as calculated by RPBE GGA-DFT. For the pretaining datasets, there are no labels.mbid
(string): a unique identifier of a materialcif_symmetrized
(string): The CIF representation of a material in higher symmetryatom_sequences
(string): A space-separated enumeration of element symbolszmatrix
(string): A z-matrix (internal coordinates) representation of the material
Data Splits
For the benchmarking we follow the five-fold cross-validation proposed by MatBench. The folds are uploaded as splits to HuggingFace.
Dataset Creation
Curation Rationale
The dataset was created to enable the training and benchmarking of text-based modeling of materials properties. However, how different representations perform for materials modeling tasks has not been understood.
Source Data
Initial Data Collection and Normalization
The pertaining dataset is a subset of the materials deposited in the NOMAD archive. We queried only 3D-connected structures (i.e., excluding 2D materials, which often require special treatment) and, for consistency, limited our query to materials for which the bandgap has been computed using the PBE functional and the VASP code.
The benchmarking datasets are derived from MatBench. We limited ourselves to the smaller subsets for regression tasks, for which crystal structures are provided. Some instances are dropped because text representations could not be derived.
Who are the source language producers?
n/a
Annotations
Annotation process
The only annotations are text representations that we derived using our MatText framework.
Who are the annotators?
n/a
Personal and Sensitive Information
n/a
Considerations for Using the Data
Social Impact of Dataset
There are many potential consequences of our work, none of which we feel are societal impacts that must be specifically highlighted here.
Discussion of Biases
There might be biases in certain parts of the materials space being oversampled.
Other Known Limitations
To our knowledge, there are no duplicates. While we took care to avoid errors, there might be errors, for example, due to problems with the crystal structures in the raw data.
Additional Information
Dataset Curators
The dataset was curated by Nawaf Alampara, Santiago Miret, and Kevin Maik Jablonka.
Licensing Information
The dataset is provided with an MIT license.
Citation Information
If you found the dataset useful, please cite:
@misc{alampara2024mattextlanguagemodelsneed,
title={MatText: Do Language Models Need More than Text & Scale for Materials Modeling?},
author={Nawaf Alampara and Santiago Miret and Kevin Maik Jablonka},
year={2024},
eprint={2406.17295},
archivePrefix={arXiv},
primaryClass={cond-mat.mtrl-sci}
url={https://arxiv.org/abs/2406.17295},
}
Contributions
Thanks to n0w0f for adding this dataset.
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