1data_CAN
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                  12.4940(0)
18_cell_length_b                  12.4940(0)
19_cell_length_c                   5.2540(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 m c'
25_symmetry_Int_Tables_number         194
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,+z'
37'-x+y,+y,+z'
38'+x,+x-y,+z'
39'+y,+x,1/2+z'
40'+x-y,-y,1/2+z'
41'-x,-x+y,1/2+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,-z'
49'+x-y,-y,-z'
50'-x,-x+y,-z'
51'-y,-x,1/2-z'
52'-x+y,+y,1/2-z'
53'+x,+x-y,1/2-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     0.0000    0.3565    0.5000
62    O2    O     0.1986    0.3972    0.7500
63    O3    O     0.1299    0.5650    0.7500
64    T1    Si    0.0822    0.4190    0.7500
65
66