-
Notifications
You must be signed in to change notification settings - Fork 0
/
X3-Si-opted.cif
69 lines (69 loc) · 2.33 KB
/
X3-Si-opted.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
data_X3\opted-\Si
_audit_creation_date 2023-10-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'PBM2'
_symmetry_Int_Tables_number 28
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y+1/2,z
x,-y+1/2,z
_cell_length_a 3.8411
_cell_length_b 7.8599
_cell_length_c 60.6378
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
B1 B -0.24902 0.35183 -0.69587 0.00000 Uiso 1.00
B2 B -0.24857 0.55602 -0.69580 0.00000 Uiso 1.00
Si3 Si 0.00000 0.00000 0.14481 0.00000 Uiso 1.00
Si4 Si -0.00000 0.00000 0.05462 0.00000 Uiso 1.00
Si5 Si 0.50000 0.00000 0.07757 0.00000 Uiso 1.00
Si6 Si 0.50000 0.00000 0.16779 0.00000 Uiso 1.00
Si7 Si 0.49999 -0.25000 0.19104 0.00000 Uiso 1.00
Si8 Si 0.50000 -0.25000 0.09957 0.00000 Uiso 1.00
Si9 Si -0.00000 0.25000 0.03148 0.00000 Uiso 1.00
Si10 Si 0.00000 0.25000 0.12281 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1 B1 1.601 4 S
B1 B2 1.605 . S
B1 B2 2.061 2_465 S
B1 B2 2.044 2_565 S
B2 B2 2.123 2_465 S
B2 B1 2.061 2_465 S
B2 B1 2.044 2_565 S
B2 B2 2.103 2_565 S
Si3 Si10 2.375 2 S
Si3 Si6 2.373 . S
Si3 Si6 2.373 1_455 S
Si4 Si9 2.414 2 S
Si4 Si5 2.372 . S
Si4 Si5 2.372 1_455 S
Si5 Si8 2.375 2_655 S
Si5 Si4 2.372 1_655 S
Si6 Si7 2.419 2_655 S
Si6 Si3 2.373 1_655 S
Si7 Si6 2.419 3_645 S
Si8 Si10 2.382 2 S
Si8 Si5 2.375 3_645 S
Si8 Si10 2.382 2_655 S
Si9 Si4 2.414 3 S
Si10 Si8 2.382 2_655 S
Si10 Si3 2.375 3 S
Si10 Si8 2.382 2 S