data_-IRY

#**************************************************************************
#
# 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                  15.9499(0)
_cell_length_b                  15.9499(0)
_cell_length_c                  31.0796(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 63/m 2/m 2/c'
_symmetry_Int_Tables_number         194
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,1/2+z'
'+y,-x+y,1/2+z'
'+x-y,+x,1/2+z'
'+y,+x,1/2+z'
'+x-y,-y,1/2+z'
'-x,-x+y,1/2+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,1/2-z'
'-y,+x-y,1/2-z'
'-x+y,-x,1/2-z'
'-y,-x,1/2-z'
'-x+y,+y,1/2-z'
'+x,+x-y,1/2-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
    T1    Si 	 0.4746    0.3335    0.0319
    T2    Si 	 0.3711    0.4369    0.0640
    T3    Si 	 0.2253    0.4507    0.1149
    T4    Si 	 0.2721    0.5443    0.2018
    T5    Si 	 0.3333    0.6667    0.0765
    O1    O      0.4407    0.3305    0.9829
    O2    O      0.5880    0.4120    0.0363
    O3    O      0.4566    0.2283    0.0455
    O4    O      0.4131    0.3637    0.0629
    O5    O      0.4566    0.5434    0.0771
    O6    O      0.2825    0.3979    0.0977
    O7    O      0.2295    0.4589    0.1667
    O8    O      0.3877    0.6123    0.1961
    O9    O      0.2505    0.5011    0.2500
   O10    O      0.2787    0.5573    0.0942
   O11    O      0.3333    0.6667    0.0247

