1data_ITH
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                  12.5660(0)
18_cell_length_b                  11.6620(0)
19_cell_length_c                  21.9300(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     'A m m 2'
25_symmetry_Int_Tables_number         38
26_symmetry_cell_setting             orthorhombic
27
28loop_
29_symmetry_equiv_pos_as_xyz
30'+x,+y,+z'
31'+x,1/2+y,1/2+z'
32'-x,+y,+z'
33'-x,1/2+y,1/2+z'
34'+x,-y,+z'
35'+x,1/2-y,1/2+z'
36'-x,-y,+z'
37'-x,1/2-y,1/2+z'
38
39loop_
40_atom_site_label
41_atom_site_type_symbol
42_atom_site_fract_x
43_atom_site_fract_y
44_atom_site_fract_z
45    O1    O     0.6821    0.3872    0.3423
46    O2    O     0.6402    0.5000    0.5349
47    O3    O     0.7005    0.3387    0.4586
48    O4    O     0.6049    0.3051    0.6880
49    O5    O     0.8531    0.5000    0.8558
50    O6    O     0.0000    0.3415    0.8417
51    O7    O     0.6475    0.2850    0.5708
52    O8    O     0.8038    0.2935    0.6511
53    O9    O     0.6814    0.1123    0.6449
54   O10    O     0.8394    0.3532    0.7654
55   O11    O     0.5000    0.3519    0.4937
56   O12    O     0.8098    0.2191    0.3776
57   O13    O     0.5000    0.5000    0.8817
58   O14    O     0.0000    0.3236    0.6902
59   O15    O     0.3956    0.3057    0.8862
60   O16    O     0.6269    0.5000    0.2441
61   O17    O     0.5000    0.5000    0.6913
62   O18    O     0.5000    0.3627    0.7865
63   O19    O     0.8726    0.5000    0.6762
64   O20    O     0.5000    0.5000    0.1487
65   O21    O     0.5000    0.5000    0.3394
66    T1    Si    0.5000    0.3683    0.8598
67    T2    Si    0.8788    0.3672    0.6959
68    T3    Si    0.6843    0.2497    0.6385
69    T4    Si    0.5000    0.3683    0.7133
70    T5    Si    0.8751    0.3694    0.8354
71    T6    Si    0.7000    0.2856    0.3909
72    T7    Si    0.6219    0.3688    0.5144
73    T8    Si    0.6222    0.5000    0.1708
74    T9    Si    0.6223    0.5000    0.3174
75
76