data_ITW

#**************************************************************************
#
# 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                  10.4500(0)
_cell_length_b                  15.0280(0)
_cell_length_c                   8.9540(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta               105.6400(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting             monoclinic

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.5000    0.2266    0.0000
    O2    O     0.3094    0.1641    0.7715
    O3    O     0.3467    0.3367    0.8011
    O4    O     0.2500    0.2500    0.0000
    O5    O     0.4367    0.3895    0.2686
    O6    O     0.3423    0.3661    0.5098
    O7    O     0.2581    0.5000    0.3196
    O8    O     0.3632    0.5000    0.7035
    T1    Si    0.3516    0.2445    0.8939
    T2    Si    0.3067    0.3979    0.3317
    T3    Si    0.4039    0.3979    0.6863

