data_FRA

#**************************************************************************
#
# 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                  12.9160(0)
_cell_length_b                  12.9160(0)
_cell_length_c                  26.5430(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 m 1'
_symmetry_Int_Tables_number         164
_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
    O7    O     0.4275    0.2138    0.1064
    O8    O     0.8806    0.7613    0.2932
    O9    O     0.2367    0.1183    0.5068
   O10    O     0.6654    0.9760    0.6504
   O11    O     0.3347    0.3108    0.4507
   O12    O     0.3569    0.3568    0.8503
   O13    O     0.4449    0.2224    0.4001
   O14    O     0.3339    0.3104    0.0495
   O15    O     0.4528    0.5472    0.2066
   O16    O     0.5394    0.0788    0.4001
   O17    O     0.3331    0.3095    0.7503
   O18    O     0.8803    0.7607    0.6931
   O19    O     0.4279    0.2140    0.8071
   O20    O     0.9052    0.4526    0.0930
   O21    O     0.1182    0.2364    0.0068
    T1    Si    0.4160    0.3334    0.0997
    T2    Si    0.4160    0.3333    0.8003
    T3    Si    0.4152    0.3314    0.4001
    T4    Si    0.2500    0.2500    0.0000
    T5    Si    0.2508    0.2508    0.7001
    T6    Si    0.2502    0.2502    0.5000

