data_SAF

#**************************************************************************
#
# 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                  14.7090(0)
_cell_length_b                  27.5360(0)
_cell_length_c                   8.3170(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 2/b 2/a 2/m'
_symmetry_Int_Tables_number         72
_symmetry_cell_setting             orthorhombic

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'
'1/2-x,1/2+y,-z'
'-x,+y,1/2-z'
'1/2+x,1/2-y,-z'
'+x,-y,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'
'1/2+x,1/2-y,+z'
'+x,-y,1/2+z'
'1/2-x,1/2+y,+z'
'-x,+y,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     0.0000    0.7972    0.7500
    O2    O     0.8271    0.8167    0.7007
    O3    O     0.8787    0.7290    0.7915
    O4    O     0.9157    0.7600    0.5000
    O5    O     0.8254    0.6415    0.2879
    O6    O     0.0000    0.6593    0.2500
    O7    O     0.8911    0.6574    0.0000
    O8    O     0.6953    0.6553    0.5000
    O9    O     0.6746    0.5901    0.7280
   O10    O     0.5000    0.5707    0.7500
   O11    O     0.3928    0.5582    0.5000
   O12    O     0.3795    0.5000    0.7500
    T1    Si    0.9048    0.7759    0.6852
    T2    Si    0.8994    0.6720    0.1868
    T3    Si    0.7169    0.6424    0.6848
    T4    Si    0.4000    0.5547    0.6924

