data_SBT

#**************************************************************************
#
# 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                  17.1910(0)
_cell_length_b                  17.1910(0)
_cell_length_c                  41.0300(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     'R -3 m'
_symmetry_Int_Tables_number         166
_symmetry_cell_setting             trigonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'2/3+x,1/3+y,1/3+z'
'1/3+x,2/3+y,2/3+z'
'-y,+x-y,+z'
'2/3-y,1/3+x-y,1/3+z'
'1/3-y,2/3+x-y,2/3+z'
'-x+y,-x,+z'
'2/3-x+y,1/3-x,1/3+z'
'1/3-x+y,2/3-x,2/3+z'
'-y,-x,+z'
'2/3-y,1/3-x,1/3+z'
'1/3-y,2/3-x,2/3+z'
'-x+y,+y,+z'
'2/3-x+y,1/3+y,1/3+z'
'1/3-x+y,2/3+y,2/3+z'
'+x,+x-y,+z'
'2/3+x,1/3+x-y,1/3+z'
'1/3+x,2/3+x-y,2/3+z'
'-x,-y,-z'
'2/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
'+y,-x+y,-z'
'2/3+y,1/3-x+y,1/3-z'
'1/3+y,2/3-x+y,2/3-z'
'+x-y,+x,-z'
'2/3+x-y,1/3+x,1/3-z'
'1/3+x-y,2/3+x,2/3-z'
'+y,+x,-z'
'2/3+y,1/3+x,1/3-z'
'1/3+y,2/3+x,2/3-z'
'+x-y,-y,-z'
'2/3+x-y,1/3-y,1/3-z'
'1/3+x-y,2/3-y,2/3-z'
'-x,-x+y,-z'
'2/3-x,1/3-x+y,1/3-z'
'1/3-x,2/3-x+y,2/3-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.1382    0.5691    0.1199
    O2    O     0.2600    0.5199    0.1254
    O3    O     0.0968    0.4037    0.1057
    O4    O     0.1252    0.4585    0.1667
    O5    O     0.8628    0.4314    0.0004
    O6    O     0.8830    0.5511    0.9563
    O7    O     0.7375    0.4750    0.9925
    O8    O     0.8923    0.5905    0.0186
    O9    O     0.9971    0.2851    0.0613
   O10    O     0.0000    0.2429    0.0000
   O11    O     0.8591    0.1409    0.0364
   O12    O     0.6614    0.8307    0.0655
    T1    Si    0.1550    0.4878    0.1294
    T2    Si    0.9368    0.2424    0.0291
    T3    Si    0.6309    0.9049    0.0691
    T4    Si    0.8441    0.5120    0.9919

