1data_AFS
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                  13.0580(0)
18_cell_length_b                  13.0580(0)
19_cell_length_c                  25.9190(0)
20_cell_angle_alpha               90.0000(0)
21_cell_angle_beta                90.0000(0)
22_cell_angle_gamma              120.0000(0)
23
24_symmetry_space_group_name_H-M     'P 63/m c m'
25_symmetry_Int_Tables_number         193
26_symmetry_cell_setting             hexagonal
27
28loop_
29_symmetry_equiv_pos_as_xyz
30'+x,+y,+z'
31'-y,+x-y,+z'
32'-x+y,-x,+z'
33'-x,-y,1/2+z'
34'+y,-x+y,1/2+z'
35'+x-y,+x,1/2+z'
36'-y,-x,1/2+z'
37'-x+y,+y,1/2+z'
38'+x,+x-y,1/2+z'
39'+y,+x,+z'
40'+x-y,-y,+z'
41'-x,-x+y,+z'
42'-x,-y,-z'
43'+y,-x+y,-z'
44'+x-y,+x,-z'
45'+x,+y,1/2-z'
46'-y,+x-y,1/2-z'
47'-x+y,-x,1/2-z'
48'+y,+x,1/2-z'
49'+x-y,-y,1/2-z'
50'-x,-x+y,1/2-z'
51'-y,-x,-z'
52'-x+y,+y,-z'
53'+x,+x-y,-z'
54
55loop_
56_atom_site_label
57_atom_site_type_symbol
58_atom_site_fract_x
59_atom_site_fract_y
60_atom_site_fract_z
61    O1    O     0.5804    0.4387    0.1776
62    O2    O     0.4184    0.2217    0.1535
63    O3    O     0.5670    0.3613    0.0828
64    O4    O     0.4017    0.4017    0.1183
65    O5    O     0.3313    0.0000    0.1822
66    O6    O     0.4373    0.1713    0.2500
67    O7    O     0.6667    0.3333    0.0000
68    T1    Si    0.4918    0.3559    0.1330
69    T2    Si    0.4370    0.1337    0.1908
70    T3    Si    0.6667    0.3333    0.0620
71
72