data_SFH

#**************************************************************************
#
# 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                   5.2550(0)
_cell_length_b                  34.3190(0)
_cell_length_c                  21.5180(0)
_cell_angle_alpha              90.0000(0)
_cell_angle_beta                90.000(0)
_cell_angle_gamma           90.0000(0)

_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number         63
_symmetry_cell_setting             orthorhombic

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,1/2-z'
'1/2-x,1/2+y,1/2-z'
'+x,-y,-z'
'1/2+x,1/2-y,-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'
'+x,-y,1/2+z'
'1/2+x,1/2-y,1/2+z'
'-x,+y,+z'
'1/2-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     0.0000    0.0509    0.9468
    O2    O     0.2499    0.0890    0.0336
    O3    O     0.0000    0.0254    0.0623
    O4    O     0.2500    0.2055    0.9651
    O5    O     0.5000    0.2303    0.0630
    O6    O     0.5000    0.1553    0.0336
    O7    O     0.0000    0.4206    0.1777
    O8    O     0.2499    0.3557    0.1581
    O9    O     0.0000    0.3892    0.0663
   O10    O     0.5000    0.2906    0.1395
   O11    O     0.2499    0.0165    0.6441
   O12    O     0.5000    0.3222    0.2500
   O13    O     0.0000    0.4821    0.2500
    T1    Si    0.0000    0.0635    0.0189
    T2    Si    0.5000    0.1991    0.0070
    T3    Si    0.0000    0.3802    0.1397
    T4    Si    0.5000    0.2771    0.0678
    T5    Si    0.0000    0.0148    0.6010
    T6    Si    0.0000    0.3889    0.9916
    T7    Si    0.5000    0.3313    0.1767
    T8    Si    0.0000    0.4675    0.1788

