data_IWS

#**************************************************************************
#
# 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                  26.6890(0)
_cell_length_b                  26.6890(0)
_cell_length_c                  12.9080(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     'I 4/m m m'
_symmetry_Int_Tables_number         139
_symmetry_cell_setting             tetragonal

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
   O11    O     0.0789    0.3234    0.0000
   O12    O     0.0000    0.3341    0.1186
   O13    O     0.0632    0.2603    0.1533
   O14    O     0.0886    0.3536    0.1942
   O15    O     0.0987    0.1701    0.1824
   O16    O     0.0654    0.1958    0.0000
   O17    O     0.0000    0.1852    0.1501
   O18    O     0.0704    0.0704    0.5000
   O19    O     0.0000    0.0697    0.3571
   O20    O     0.0923    0.0923    0.3067
   O21    O     0.0830    0.0830    0.1030
   O22    O     0.0864    0.4509    0.1646
   O23    O     0.0000    0.0700    0.0000
   O24    O     0.0000    0.5000    0.3354
   O25    O     0.0000    0.4424    0.5000
    T1    Si    0.0580    0.3177    0.1165
    T2    Si    0.0565    0.2022    0.1226
    T3    Si    0.0000    0.4428    0.3755
    T4    Si    0.0580    0.0580    0.3807
    T5    Si    0.1115    0.1115    0.1954
    T6    Si    0.0926    0.4074    0.2500
    T7    Si    0.0591    0.0591    0.0000

