data_SFF

#**************************************************************************
#
# 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                  11.4540(0)
_cell_length_b                  21.6950(0)
_cell_length_c                   7.2270(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                93.1540(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P 21/m'
_symmetry_Int_Tables_number         11
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,1/2+y,-z'
'-x,-y,-z'
'+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     0.2250    0.9248    0.0097
    O2    O     0.3203    0.9758    0.7250
    O3    O     0.3589    0.0218    0.0614
    O4    O     0.1523    0.0334    0.8902
    O5    O     0.0286    0.6079    0.1544
    O6    O     0.2241    0.6673    0.2451
    O7    O     0.1226    0.6790    0.9101
    O8    O     0.2735    0.7500    0.5031
    O9    O     0.3266    0.6334    0.5650
   O10    O     0.1071    0.6688    0.5473
   O11    O     0.3857    0.5344    0.3834
   O12    O     0.5221    0.5751    0.6608
   O13    O     0.9341    0.6309    0.7423
   O14    O     0.9785    0.7500    0.7128
   O15    O     0.9475    0.9899    0.7722
   O16    O     0.0677    0.0613    0.5559
   O17    O     0.2495    0.0627    0.3482
    T1    Si    0.2643    0.9890    0.9205
    T2    Si    0.1502    0.6324    0.0804
    T3    Si    0.2333    0.6798    0.4650
    T4    Si    0.3882    0.5669    0.5839
    T5    Si    0.0350    0.6820    0.7282
    T6    Si    0.0347    0.0480    0.7656
    T7    Si    0.1092    0.0663    0.3473
    T8    Si    0.3679    0.0315    0.2828

