data_BRE

#**************************************************************************
#
# 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                   6.7600(0)
_cell_length_b                  17.0930(0)
_cell_length_c                   7.6030(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                95.8270(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P 21/m'
_symmetry_Int_Tables_number         11
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,1/2+y,-z'
'-x,-y,-z'
'+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     0.3807    0.1011    0.0303
    O2    O     0.0981    0.0951    0.7660
    O3    O     0.4051    0.0003    0.7723
    O4    O     0.4506    0.1505    0.7148
    O5    O     0.2059    0.0002    0.2248
    O6    O     0.4169    0.1155    0.3765
    O7    O     0.7700    0.1194    0.5567
    O8    O     0.5730    0.2500    0.4848
    O9    O     0.0000    0.0000    0.5000
    T1    Si    0.3336    0.0868    0.8209
    T2    Si    0.3997    0.0542    0.2150
    T3    Si    0.5527    0.1589    0.5333
    T4    Si    0.9155    0.0535    0.6493

