data_ITH

#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************

_cell_length_a                  12.5660(0)
_cell_length_b                  11.6620(0)
_cell_length_c                  21.9300(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'A m m 2'
_symmetry_Int_Tables_number         38
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+x,1/2+y,1/2+z'
'-x,+y,+z'
'-x,1/2+y,1/2+z'
'+x,-y,+z'
'+x,1/2-y,1/2+z'
'-x,-y,+z'
'-x,1/2-y,1/2+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.6821    0.3872    0.3423
    O2    O     0.6402    0.5000    0.5349
    O3    O     0.7005    0.3387    0.4586
    O4    O     0.6049    0.3051    0.6880
    O5    O     0.8531    0.5000    0.8558
    O6    O     0.0000    0.3415    0.8417
    O7    O     0.6475    0.2850    0.5708
    O8    O     0.8038    0.2935    0.6511
    O9    O     0.6814    0.1123    0.6449
   O10    O     0.8394    0.3532    0.7654
   O11    O     0.5000    0.3519    0.4937
   O12    O     0.8098    0.2191    0.3776
   O13    O     0.5000    0.5000    0.8817
   O14    O     0.0000    0.3236    0.6902
   O15    O     0.3956    0.3057    0.8862
   O16    O     0.6269    0.5000    0.2441
   O17    O     0.5000    0.5000    0.6913
   O18    O     0.5000    0.3627    0.7865
   O19    O     0.8726    0.5000    0.6762
   O20    O     0.5000    0.5000    0.1487
   O21    O     0.5000    0.5000    0.3394
    T1    Si    0.5000    0.3683    0.8598
    T2    Si    0.8788    0.3672    0.6959
    T3    Si    0.6843    0.2497    0.6385
    T4    Si    0.5000    0.3683    0.7133
    T5    Si    0.8751    0.3694    0.8354
    T6    Si    0.7000    0.2856    0.3909
    T7    Si    0.6219    0.3688    0.5144
    T8    Si    0.6222    0.5000    0.1708
    T9    Si    0.6223    0.5000    0.3174

