data_IRN

#**************************************************************************
#
# 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    19.64099
_cell_length_b    18.45742
_cell_length_c    16.56554
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'Immm'
_symmetry_Int_Tables_number         71
_symmetry_cell_setting             	orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,-Z
-X,Y,-Z
-X,-Y,Z
-X,-Y,-Z
-X,Y,Z
X,-Y,Z
X,Y,-Z
X+1/2,Y+1/2,Z+1/2
X+1/2,-Y+1/2,-Z+1/2
-X+1/2,Y+1/2,-Z+1/2
-X+1/2,-Y+1/2,Z+1/2
-X+1/2,-Y+1/2,-Z+1/2
-X+1/2,Y+1/2,Z+1/2
X+1/2,-Y+1/2,Z+1/2
X+1/2,Y+1/2,-Z+1/2

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si   0.23417   0.11952   0.17785 
T2   Si   0.16572   0.38094   0.17881 
T3   Si   0.13723   0.23148   0.09547 
T4   Si   0.24722   0.00000   0.40550 
T5   Si   0.14846   0.00000   0.26321 
T6   Si   0.08114   0.50000   0.26253 
T7   Si   0.18303   0.50000   0.40708 
T8   Si   0.00000   0.14158   0.09328 
T9   Si   0.00000   0.00000   0.20662 
O1   O    0.28657   0.14424   0.24730 
O2   O    0.17426   0.07151   0.21695 
O3   O    0.20050   0.18946   0.13576 
O4   O    0.27266   0.07156   0.11074 
O5   O    0.10365   0.42879   0.21331 
O6   O    0.20924   0.42865   0.11593 
O7   O    0.13370   0.31149   0.13395 
O8   O    0.00000   0.11709   0.00000 
O9   O    0.06703   0.18900   0.11175 
O10  O    0.00000   0.07115   0.15052 
O11  O    0.15050   0.23847   0.00000 
O12  O    0.11673   0.50000   0.35003 
O13  O    0.00000   0.50000   0.27491 
O14  O    0.17767   0.00000   0.35399 
O15  O    0.22833   0.00000   0.50000 
O16  O    0.06652   0.00000   0.26351 
O17  O    0.15906   0.50000   0.50000 
