data_AFY

#**************************************************************************
#
# 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                  12.3300(0)
_cell_length_b                  12.3300(0)
_cell_length_c                   8.6030(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 -3 1 m'
_symmetry_Int_Tables_number         162
_symmetry_cell_setting             trigonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'+y,+x,+z'
'+x-y,-y,+z'
'-x,-x+y,+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-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     0.3087    0.7757    0.2491
    O2    O     0.3532    0.0000    0.3368
    O3    O     0.2000    0.8000    0.5000
    O4    O     0.4410    0.8820    0.5000
    O5    O     0.6667    0.3333    0.0000
    T1    Si    0.3251    0.8641    0.3952
    T2    Si    0.6667    0.3333    0.1868

