data_BOZ

#**************************************************************************
#
# 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                  14.1488(0)
_cell_length_b                  35.7082(0)
_cell_length_c                  14.0770(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     'C m c m'
_symmetry_Int_Tables_number         63
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,-y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,+y,1/2-z'
'1/2+x,1/2+y,1/2-z'
'+x,-y,1/2+z'
'1/2+x,1/2-y,1/2+z'
'-x,+y,+z'
'1/2-x,1/2+y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.0000    0.7198    0.1569
    O2    O     0.4074    0.2723    0.2500
    O3    O     0.2209    0.3728    0.2500
    O4    O     0.1688    0.3452    0.0840
    O5    O     0.2964    0.3979    0.0911
    O6    O     0.3383    0.3306    0.1568
    O7    O     0.1425    0.0484    0.2500
    O8    O     0.1733    0.0825    0.0869
    O9    O     0.1229    0.0122    0.0882
   O10    O     0.0000    0.0644    0.1365
   O11    O     0.0000    0.6571    0.2500
   O12    O     0.5927    0.1616    0.0874
   O13    O     0.0000    0.8350    0.2500
   O14    O     0.2539    0.0351    0.9708
   O15    O     0.3460    0.0961    0.0259
   O16    O     0.0000    0.3732    0.0453
    T1    Si    0.2560    0.3615    0.1449
    T2    Si    0.1091    0.0519    0.1411
    T3    Si    0.2445    0.0788    0.9980
    T4    Si    0.1044    0.3650    0.0043
    T5    Si    0.3952    0.3172    0.2500
    T6    Si    0.0000    0.6749    0.1447
    T7    Si    0.1886    0.0000    0.0000
    T8    Si    0.0000    0.7461    0.2500

