1data_SBE
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                  18.5340(0)
18_cell_length_b                  18.5340(0)
19_cell_length_c                  27.1340(0)
20_cell_angle_alpha               90.0000(0)
21_cell_angle_beta                90.0000(0)
22_cell_angle_gamma               90.0000(0)
23
24_symmetry_space_group_name_H-M     'I 4/m m m'
25_symmetry_Int_Tables_number         139
26_symmetry_cell_setting             tetragonal
27
28loop_
29_symmetry_equiv_pos_as_xyz
30'+x,+y,+z'
31'1/2+x,1/2+y,1/2+z'
32'-y,+x,+z'
33'1/2-y,1/2+x,1/2+z'
34'-x,-y,+z'
35'1/2-x,1/2-y,1/2+z'
36'+y,-x,+z'
37'1/2+y,1/2-x,1/2+z'
38'-x,+y,+z'
39'1/2-x,1/2+y,1/2+z'
40'+y,+x,+z'
41'1/2+y,1/2+x,1/2+z'
42'+x,-y,+z'
43'1/2+x,1/2-y,1/2+z'
44'-y,-x,+z'
45'1/2-y,1/2-x,1/2+z'
46'-x,-y,-z'
47'1/2-x,1/2-y,1/2-z'
48'+y,-x,-z'
49'1/2+y,1/2-x,1/2-z'
50'+x,+y,-z'
51'1/2+x,1/2+y,1/2-z'
52'-y,+x,-z'
53'1/2-y,1/2+x,1/2-z'
54'+x,-y,-z'
55'1/2+x,1/2-y,1/2-z'
56'-y,-x,-z'
57'1/2-y,1/2-x,1/2-z'
58'-x,+y,-z'
59'1/2-x,1/2+y,1/2-z'
60'+y,+x,-z'
61'1/2+y,1/2+x,1/2-z'
62
63loop_
64_atom_site_label
65_atom_site_type_symbol
66_atom_site_fract_x
67_atom_site_fract_y
68_atom_site_fract_z
69    O1    O     0.2682    0.6024    0.1851
70    O2    O     0.2353    0.5959    0.2793
71    O3    O     0.3232    0.5000    0.2406
72    O4    O     0.3659    0.6341    0.2521
73    O5    O     0.0979    0.2688    0.4083
74    O6    O     0.1348    0.1348    0.4277
75    O7    O     0.0000    0.1760    0.4385
76    O8    O     0.0992    0.2224    0.5000
77    O9    O     0.3181    0.0000    0.3468
78   O10    O     0.3647    0.1335    0.3410
79   O11    O     0.3574    0.0000    0.1878
80   O12    O     0.3999    0.1001    0.2500
81    T1    Si    0.2982    0.5832    0.2393
82    T2    Si    0.0830    0.2005    0.4437
83    T3    Si    0.2958    0.0835    0.3528
84    T4    Si    0.3471    0.0828    0.2044
85
86