1data_APC
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                   8.9920(0)
18_cell_length_b                  19.3560(0)
19_cell_length_c                  10.3920(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     'C m c a'
25_symmetry_Int_Tables_number         64
26_symmetry_cell_setting             orthorhombic
27
28loop_
29_symmetry_equiv_pos_as_xyz
30'+x,+y,+z'
31'1/2+x,1/2+y,+z'
32'-x,+y,+z'
33'1/2-x,1/2+y,+z'
34'+x,1/2-y,1/2+z'
35'1/2+x,-y,1/2+z'
36'-x,1/2-y,1/2+z'
37'1/2-x,-y,1/2+z'
38'-x,-y,-z'
39'1/2-x,1/2-y,-z'
40'+x,-y,-z'
41'1/2+x,1/2-y,-z'
42'-x,1/2+y,1/2-z'
43'1/2-x,+y,1/2-z'
44'+x,1/2+y,1/2-z'
45'1/2+x,+y,1/2-z'
46
47loop_
48_atom_site_label
49_atom_site_type_symbol
50_atom_site_fract_x
51_atom_site_fract_y
52_atom_site_fract_z
53    O1    O     0.2462    0.5000    0.5000
54    O2    O     0.2500    0.4790    0.2500
55    O3    O     0.2067    0.3745    0.4079
56    O4    O     0.0000    0.4692    0.3780
57    O5    O     0.2500    0.2705    0.2500
58    O6    O     0.2500    0.2500    0.0000
59    O7    O     0.5000    0.2793    0.1196
60    T1    Si    0.1762    0.4553    0.3840
61    T2    Si    0.3238    0.2935    0.1154
62
63