data_BOF

#**************************************************************************
#
# 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                   7.5030(0)
_cell_length_b                  12.7730(0)
_cell_length_c                  13.7060(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number         62
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,-z'
'1/2+x,1/2-y,1/2-z'
'-x,-y,-z'
'1/2+x,+y,1/2-z'
'+x,1/2-y,+z'
'1/2-x,1/2+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     0.5247    0.6218    0.5536
    O2    O     0.0710    0.5587    0.7656
    O3    O     0.8457    0.6197    0.6296
    O4    O     0.1836    0.5910    0.5864
    O5    O     0.3160    0.5576    0.4116
    O6    O     0.0880    0.7500    0.6962
    O7    O     0.2875    0.7500    0.4786
    T1    Si    0.0468    0.6296    0.6694
    T2    Si    0.6564    0.5605    0.6266
    T3    Si    0.3279    0.6301    0.5075

