data_AFO

#**************************************************************************
#
# 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                   9.7640(0)
_cell_length_b                  25.6140(0)
_cell_length_c                   8.3270(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     'C m c m'
_symmetry_Int_Tables_number         63
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,+z'
'1/2-x,1/2+y,+z'
'+x,-y,1/2+z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'+x,+y,1/2-z'
'1/2+x,1/2+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     0.1806    0.3464    0.2500
    O2    O     0.3655    0.3588    0.0233
    O3    O     0.1347    0.3100    0.9604
    O4    O     0.1346    0.4113    0.0113
    O5    O     0.5000    0.0000    0.0000
    O6    O     0.5000    0.0628    0.2500
    O7    O     0.5000    0.2464    0.2500
    O8    O     0.5000    0.2736    0.9453
    O9    O     0.0000    0.1457    0.2500
    T1    Si    0.2040    0.3567    0.0614
    T2    Si    0.5000    0.0599    0.0571
    T3    Si    0.5000    0.2250    0.0681
    T4    Si    0.0000    0.1636    0.0647

