data_FAR

#**************************************************************************
#
# 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                  12.6010(250)
_cell_length_b                  12.6010(170)
_cell_length_c                  35.7430(120)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(700)
_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     0.5441    0.0883    0.4542
    O2    O     0.7103    0.0377    0.4297
    O3    O     0.7747    0.2253    0.4744
    O4    O     0.6450    0.0000    0.5000
    O5    O     0.2358    0.1179    0.3783
    O6    O     0.1111    0.8889    0.4008
    O7    O     0.3110    0.9640    0.3602
    O8    O     0.5296    0.7648    0.3198
    O9    O     0.6710    0.9760    0.2868
   O10    O     0.4685    0.9369    0.3192
   O11    O     0.0988    0.9012    0.2500
   O12    O     0.2701    0.1350    0.2500
    T1    Si    0.6681    0.0880    0.4647
    T2    Si    0.2460    0.0017    0.3922
    T3    Si    0.5803    0.9101    0.3216
    T4    Si    0.2440    0.9965    0.2500

