data_STW

#**************************************************************************
#
# 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                  11.8870(0)
_cell_length_b                  11.8870(0)
_cell_length_c                  29.9150(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'P 61 2 2'
_symmetry_Int_Tables_number         178
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,1/3+z'
'-x+y,-x,2/3+z'
'-x,-y,1/2+z'
'+y,-x+y,5/6+z'
'+x-y,+x,1/6+z'
'+y,+x,1/3-z'
'+x-y,-y,-z'
'-x,-x+y,2/3-z'
'-y,-x,5/6-z'
'-x+y,+y,1/2-z'
'+x,+x-y,1/6-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.9128    0.0000    0.0000
    O2    O     0.3328    0.5726    0.3337
    O3    O     0.1216    0.2129    0.9728
    O4    O     0.9344    0.0656    0.9167
    O5    O     0.8998    0.2081    0.9768
    O6    O     0.6402    0.3201    0.0833
    O7    O     0.3758    0.3446    0.9664
    O8    O     0.7797    0.3169    0.0154
    O9    O     0.7752    0.5310    0.0348
   O10    O     0.2311    0.3246    0.8971
   O11    O     0.5937    0.5594    0.9858
   O12    O     0.5837    0.4163    0.9167
    T1    Si    0.6917    0.3748    0.0338
    T2    Si    0.5318    0.4138    0.9667
    T3    Si    0.2997    0.3942    0.8508
    T4    Si    0.2432    0.3380    0.9506
    T5    Si    0.9670    0.1221    0.9666

