data_UFI

#**************************************************************************
#
# 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                  12.1250(0)
_cell_length_b                  12.1250(0)
_cell_length_c                  28.6360(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     0.2947    0.0000    0.0826
    O2    O     0.2039    0.0000    0.0000
    O3    O     0.1084    0.1084    0.0682
    O4    O     0.3722    0.1278    0.2500
    O5    O     0.3429    0.1080    0.1587
    O6    O     0.5000    0.2339    0.1916
    O7    O     0.2946    0.2946    0.2014
    O8    O     0.5000    0.0000    0.1138
    T1    Si    0.1788    0.0000    0.0552
    T2    Si    0.3762    0.1903    0.2005
    T3    Si    0.3718    0.0000    0.1284

