data_IFR

#**************************************************************************
#
# 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                  18.6280(0)
_cell_length_b                  13.4360(0)
_cell_length_c                   7.6290(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta               102.3220(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number         12
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,-z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2-y,-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     0.0609    0.6257    0.8418
    O2    O     0.9591    0.5000    0.6849
    O3    O     0.9237    0.6848    0.7445
    O4    O     0.0000    0.6468    0.5000
    O5    O     0.1800    0.6834    0.0700
    O6    O     0.1695    0.5000    0.9488
    O7    O     0.1850    0.6472    0.7334
    O8    O     0.6836    0.6841    0.3252
    O9    O     0.7900    0.6277    0.5914
   O10    O     0.7328    0.5000    0.3388
    T1    Si    0.8375    0.7030    0.7351
    T2    Si    0.9859    0.6141    0.6928
    T3    Si    0.1488    0.6143    0.8981
    T4    Si    0.7553    0.6146    0.3805

