1data_MSE
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                  18.2460(250)
18_cell_length_b                  18.2460(170)
19_cell_length_c                  20.5570(120)
20_cell_angle_alpha               90.0000(0)
21_cell_angle_beta                90.0000(700)
22_cell_angle_gamma               90.0000(0)
23
24_symmetry_space_group_name_H-M     'P 42/m n m'
25_symmetry_Int_Tables_number         136
26_symmetry_cell_setting             tetragonal
27
28loop_
29_symmetry_equiv_pos_as_xyz
30'+x,+y,+z'
31'1/2-y,1/2+x,1/2+z'
32'-x,-y,+z'
33'1/2+y,1/2-x,1/2+z'
34'1/2-x,1/2+y,1/2+z'
35'+y,+x,+z'
36'1/2+x,1/2-y,1/2+z'
37'-y,-x,+z'
38'-x,-y,-z'
39'1/2+y,1/2-x,1/2-z'
40'+x,+y,-z'
41'1/2-y,1/2+x,1/2-z'
42'1/2+x,1/2-y,1/2-z'
43'-y,-x,-z'
44'1/2-x,1/2+y,1/2-z'
45'+y,+x,-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     0.1287    0.7229    0.1941
54    O2    O     0.0553    0.7515    0.0873
55    O3    O     0.1800    0.6805    0.0811
56    O4    O     0.1792    0.8208    0.1113
57    O5    O     0.0538    0.7507    0.3005
58    O6    O     0.1844    0.6913    0.3088
59    O7    O     0.1716    0.8284    0.2723
60    O8    O     0.0831    0.2612    0.1230
61    O9    O     0.0493    0.2384    0.0000
62   O10    O     0.0318    0.1337    0.0862
63   O11    O     0.1728    0.1728    0.1859
64   O12    O     0.0789    0.2553    0.2504
65   O13    O     0.0333    0.1350    0.3085
66   O14    O     0.0609    0.2539    0.3771
67   O15    O     0.0000    0.0000    0.1210
68   O16    O     0.0813    0.0813    0.1978
69   O17    O     0.0000    0.0000    0.2754
70   O18    O     0.1765    0.1765    0.4087
71   O19    O     0.1006    0.2428    0.5000
72    T1    Si    0.1359    0.7444    0.1184
73    T2    Si    0.1344    0.7485    0.2689
74    T3    Si    0.0271    0.2208    0.0742
75    T4    Si    0.1316    0.2508    0.1877
76    T5    Si    0.0299    0.2232    0.3090
77    T6    Si    0.1295    0.2485    0.4261
78    T7    Si    0.0622    0.0622    0.1232
79    T8    Si    0.0622    0.0622    0.2724
80
81