data_SBE

#**************************************************************************
#
# 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                  18.5340(0)
_cell_length_b                  18.5340(0)
_cell_length_c                  27.1340(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     'I 4/m m m'
_symmetry_Int_Tables_number         139
_symmetry_cell_setting             tetragonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,1/2+z'
'-y,+x,+z'
'1/2-y,1/2+x,1/2+z'
'-x,-y,+z'
'1/2-x,1/2-y,1/2+z'
'+y,-x,+z'
'1/2+y,1/2-x,1/2+z'
'-x,+y,+z'
'1/2-x,1/2+y,1/2+z'
'+y,+x,+z'
'1/2+y,1/2+x,1/2+z'
'+x,-y,+z'
'1/2+x,1/2-y,1/2+z'
'-y,-x,+z'
'1/2-y,1/2-x,1/2+z'
'-x,-y,-z'
'1/2-x,1/2-y,1/2-z'
'+y,-x,-z'
'1/2+y,1/2-x,1/2-z'
'+x,+y,-z'
'1/2+x,1/2+y,1/2-z'
'-y,+x,-z'
'1/2-y,1/2+x,1/2-z'
'+x,-y,-z'
'1/2+x,1/2-y,1/2-z'
'-y,-x,-z'
'1/2-y,1/2-x,1/2-z'
'-x,+y,-z'
'1/2-x,1/2+y,1/2-z'
'+y,+x,-z'
'1/2+y,1/2+x,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     0.2682    0.6024    0.1851
    O2    O     0.2353    0.5959    0.2793
    O3    O     0.3232    0.5000    0.2406
    O4    O     0.3659    0.6341    0.2521
    O5    O     0.0979    0.2688    0.4083
    O6    O     0.1348    0.1348    0.4277
    O7    O     0.0000    0.1760    0.4385
    O8    O     0.0992    0.2224    0.5000
    O9    O     0.3181    0.0000    0.3468
   O10    O     0.3647    0.1335    0.3410
   O11    O     0.3574    0.0000    0.1878
   O12    O     0.3999    0.1001    0.2500
    T1    Si    0.2982    0.5832    0.2393
    T2    Si    0.0830    0.2005    0.4437
    T3    Si    0.2958    0.0835    0.3528
    T4    Si    0.3471    0.0828    0.2044

