data_OBW

#**************************************************************************
#
# 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                  13.9140(0)
_cell_length_b                  13.9140(0)
_cell_length_c                  30.8440(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'
'-y,+x,+z'
'1/2-y,1/2+x,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'
'-x,+y,+z'
'1/2-x,1/2+y,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'
'-y,-x,+z'
'1/2-y,1/2-x,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'
'+x,+y,-z'
'1/2+x,1/2+y,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'
'-y,-x,-z'
'1/2-y,1/2-x,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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.5000    0.0000    0.3530
    O2    O     0.1340    0.0000    0.0000
    O3    O     0.1615    0.1615    0.0424
    O4    O     0.3362    0.0944    0.3482
    O5    O     0.4057    0.0000    0.2804
    O6    O     0.2249    0.0000    0.4008
    O7    O     0.3342    0.2008    0.0740
    O8    O     0.1642    0.1642    0.3675
    O9    O     0.2754    0.2754    0.0000
    T1    Si    0.2563    0.1063    0.3856
    T2    Si    0.0000    0.3935    0.3323
    T3    Si    0.2430    0.2430    0.0480
    T4    Si    0.1137    0.1137    0.0000
    T5    Si    0.0000    0.5000    0.2500

