1data_SOF
2#**************************************************************************
3#
4# CIF taken from the IZA-SC Database of Zeolite Structures
5# Ch. Baerlocher and L.B. McCusker
6# Database of Zeolite Structures: http://www.iza-structure.org/databases/
7#
8# All data on this site have been placed in the public domain.
9# If you use this work in a scientific publication, you are obligated to
10# cite its origin.
11#
12# The atom coordinates and the cell parameters were optimized with DLS76
13# assuming a pure SiO2 composition.
14#
15#**************************************************************************
16
17_cell_length_a                  20.3320(0)
18_cell_length_b                  12.0850(0)
19_cell_length_c                  10.2750(0)
20_cell_angle_alpha               90.0000(0)
21_cell_angle_beta               105.2540(0)
22_cell_angle_gamma               90.0000(0)
23
24_symmetry_space_group_name_H-M     'C 2/c'
25_symmetry_Int_Tables_number         15
26_symmetry_cell_setting             monoclinic
27
28loop_
29_symmetry_equiv_pos_as_xyz
30'+x,+y,+z'
31'1/2+x,1/2+y,+z'
32'-x,+y,1/2-z'
33'1/2-x,1/2+y,1/2-z'
34'-x,-y,-z'
35'1/2-x,1/2-y,-z'
36'+x,-y,1/2+z'
37'1/2+x,1/2-y,1/2+z'
38
39loop_
40_atom_site_label
41_atom_site_type_symbol
42_atom_site_fract_x
43_atom_site_fract_y
44_atom_site_fract_z
45    O1    O     0.3489    0.8008    0.3861
46    O2    O     0.2262    0.8861    0.3094
47    O3    O     0.2269    0.1218    0.1735
48    O4    O     0.4045    0.3962    0.3178
49    O5    O     0.3495    0.2062    0.2189
50    O6    O     0.3668    0.3652    0.0570
51    O7    O     0.5000    0.5000    0.0000
52    O8    O     0.4031    0.3864    0.8321
53    O9    O     0.3113    0.0493    0.0372
54   O10    O     0.5000    0.4857    0.7500
55   O11    O     0.3321    0.0049    0.2993
56    T1    Si    0.3054    0.0945    0.1811
57    T2    Si    0.3047    0.9117    0.3843
58    T3    Si    0.3484    0.3381    0.1968
59    T4    Si    0.3478    0.3319    0.8998
60    T5    Si    0.4511    0.4943    0.8494
61
62