data_SAO

#**************************************************************************
#
# 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                  13.4390(0)
_cell_length_b                  13.4390(0)
_cell_length_c                  21.8600(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 2'
_symmetry_Int_Tables_number         119
_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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.3139    0.6499    0.3343
    O2    O     0.3766    0.6843    0.4461
    O3    O     0.6412    0.5000    0.4067
    O4    O     0.5000    0.6151    0.3630
    O5    O     0.7924    0.5000    0.2934
    O6    O     0.1253    0.6357    0.3639
    O7    O     0.8210    0.6790    0.2500
    O8    O     0.1862    0.6883    0.4735
    O9    O     0.8572    0.5000    0.4498
   O12    O     0.0000    0.6333    0.4559
    T1    Si    0.3873    0.6122    0.3877
    T2    Si    0.1140    0.6143    0.4361
    T3    Si    0.2055    0.3837    0.3105
    T4    Si    0.7030    0.2970    0.5000

