data_AFS

#**************************************************************************
#
# 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                  13.0580(0)
_cell_length_b                  13.0580(0)
_cell_length_c                  25.9190(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'P 63/m c m'
_symmetry_Int_Tables_number         193
_symmetry_cell_setting             hexagonal

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.5804    0.4387    0.1776
    O2    O     0.4184    0.2217    0.1535
    O3    O     0.5670    0.3613    0.0828
    O4    O     0.4017    0.4017    0.1183
    O5    O     0.3313    0.0000    0.1822
    O6    O     0.4373    0.1713    0.2500
    O7    O     0.6667    0.3333    0.0000
    T1    Si    0.4918    0.3559    0.1330
    T2    Si    0.4370    0.1337    0.1908
    T3    Si    0.6667    0.3333    0.0620

