data_SOF

#**************************************************************************
#
# 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                  20.3320(0)
_cell_length_b                  12.0850(0)
_cell_length_c                  10.2750(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta               105.2540(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_Int_Tables_number         15
_symmetry_cell_setting             monoclinic

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,-z'
'1/2-x,1/2-y,-z'
'+x,-y,1/2+z'
'1/2+x,1/2-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     0.3489    0.8008    0.3861
    O2    O     0.2262    0.8861    0.3094
    O3    O     0.2269    0.1218    0.1735
    O4    O     0.4045    0.3962    0.3178
    O5    O     0.3495    0.2062    0.2189
    O6    O     0.3668    0.3652    0.0570
    O7    O     0.5000    0.5000    0.0000
    O8    O     0.4031    0.3864    0.8321
    O9    O     0.3113    0.0493    0.0372
   O10    O     0.5000    0.4857    0.7500
   O11    O     0.3321    0.0049    0.2993
    T1    Si    0.3054    0.0945    0.1811
    T2    Si    0.3047    0.9117    0.3843
    T3    Si    0.3484    0.3381    0.1968
    T4    Si    0.3478    0.3319    0.8998
    T5    Si    0.4511    0.4943    0.8494

