data_AWW

#**************************************************************************
#
# 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                  13.6340(0)
_cell_length_b                  13.6340(0)
_cell_length_c                   7.6270(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     'P 4/n m m'
_symmetry_Int_Tables_number         129
_space_group.IT_coordinate_system_code  '2'
_symmetry_cell_setting             tetragonal

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.5004    0.7500    0.8699
    O2    O     0.4330    0.8889    0.6630
    O3    O     0.3922    0.8922    0.0000
    O4    O     0.5716    0.9284    0.8921
    O5    O     0.1210    0.7500    0.4442
    T1    Si    0.4742    0.8648    0.8560
    T2    Si    0.1373    0.8627    0.5000

