data_IRR

#**************************************************************************
#
# 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                  19.0310(0)
_cell_length_b                  19.0310(0)
_cell_length_c                  14.1010(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'P 6/m m m'
_symmetry_Int_Tables_number         191
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,+z'
'+y,-x+y,+z'
'+x-y,+x,+z'
'+y,+x,+z'
'+x-y,-y,+z'
'-x,-x+y,+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-z'
'+x,+y,-z'
'-y,+x-y,-z'
'-x+y,-x,-z'
'-y,-x,-z'
'-x+y,+y,-z'
'+x,+x-y,-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O      0.4403    0.1502    0.3336
    O2    O      0.5600    0.1200    0.3695
    O3    O      0.4101    0.0000    0.3530
    O4    O      0.4517    0.0969    0.5000
    O5    O      0.4940    0.2470    0.1850
    O6    O      0.5751    0.2875    0.3468
    O7    O      0.5267    0.2634    0.0000
    O8    O      0.6210    0.2421    0.1176
    O9    O      0.6667    0.3333    0.5000
    T1    Si     0.4662    0.0922    0.3883
    T2    Si     0.4865    0.2433    0.2989
    T3    Si     0.5641    0.2820    0.1056
    T4    Si     0.6667    0.3333    0.3861

