data_AFT

#**************************************************************************
#
# 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                  13.6910(0)
_cell_length_b                  13.6910(0)
_cell_length_c                  29.4490(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 m c'
_symmetry_Int_Tables_number         194
_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,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'+y,+x,1/2+z'
'+x-y,-y,1/2+z'
'-x,-x+y,1/2+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,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'
'-y,-x,1/2-z'
'-x+y,+y,1/2-z'
'+x,+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     0.2582    0.0012    0.2500
    O2    O     0.2415    0.1207    0.1837
    O3    O     0.3070    0.9741    0.1664
    O4    O     0.0965    0.9035    0.1893
    O5    O     0.3347    0.4121    0.4168
    O6    O     0.2132    0.4263    0.4828
    O7    O     0.3559    0.3559    0.5000
    O8    O     0.4313    0.5687    0.4795
    O9    O     0.4742    0.2371    0.6446
   O10    O     0.5458    0.4542    0.6501
    T1    Si    0.2257    0.9998    0.1974
    T2    Si    0.3339    0.4409    0.4697
    T3    Si    0.4413    0.3332    0.6361

