data_DFO

#**************************************************************************
#
# 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                  21.9950(0)
_cell_length_b                  21.9950(0)
_cell_length_c                  21.1590(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 6/m m m'
_symmetry_Int_Tables_number         191
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,+z'
'+y,-x+y,+z'
'+x-y,+x,+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+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,-z'
'-y,+x-y,-z'
'-x+y,-x,-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-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     0.1290    0.2579    0.7404
    O2    O     0.1067    0.3577    0.6988
    O3    O     0.0000    0.2324    0.7236
    O4    O     0.0764    0.3142    0.8166
    O5    O     0.6490    0.5190    0.2628
    O6    O     0.6762    0.5437    0.3841
    O7    O     0.7664    0.5328    0.3097
    O8    O     0.1042    0.4388    0.8552
    O9    O     0.0000    0.4168    0.7799
   O10    O     0.0897    0.5449    0.8178
   O11    O     0.0875    0.4516    0.5000
   O12    O     0.0992    0.5496    0.5783
   O13    O     0.0000    0.4185    0.5954
   O14    O     0.7990    0.5981    0.1369
   O15    O     0.7473    0.6565    0.0620
   O16    O     0.0000    0.2310    0.0000
   O17    O     0.1343    0.2686    0.0000
    T1    Si    0.0780    0.2907    0.7449
    T2    Si    0.7102    0.5592    0.3144
    T3    Si    0.0808    0.4703    0.7975
    T4    Si    0.0797    0.4689    0.5725
    T5    Si    0.7435    0.6253    0.1316
    T6    Si    0.0791    0.2965    0.0000

