data_SBS

#**************************************************************************
#
# 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                  17.1930(0)
_cell_length_b                  17.1930(0)
_cell_length_c                  27.3330(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 63/m m c'
_symmetry_Int_Tables_number         194
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,1/2+z'
'+y,-x+y,1/2+z'
'+x-y,+x,1/2+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'+y,+x,1/2+z'
'+x-y,-y,1/2+z'
'-x,-x+y,1/2+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-z'
'+x,+y,1/2-z'
'-y,+x-y,1/2-z'
'-x+y,-x,1/2-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'
'-y,-x,1/2-z'
'-x+y,+y,1/2-z'
'+x,+x-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     0.0029    0.2880    0.5920
    O2    O     0.0000    0.2430    0.5000
    O3    O     0.1409    0.2819    0.5547
    O4    O     0.1077    0.4095    0.5279
    O5    O     0.6934    0.0970    0.6587
    O6    O     0.6681    0.1170    0.5657
    O7    O     0.8308    0.1692    0.5983
    O8    O     0.4314    0.5686    0.5006
    O9    O     0.2625    0.5249    0.4886
   O10    O     0.8612    0.4306    0.6791
   O11    O     0.8759    0.3354    0.7500
   O12    O     0.7402    0.2598    0.6887
    T1    Si    0.0632    0.3057    0.5436
    T2    Si    0.7261    0.0951    0.6037
    T3    Si    0.8451    0.3331    0.6941
    T4    Si    0.3321    0.4880    0.4879

