data_RON

#**************************************************************************
#
# 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    18.08329
_cell_length_b    18.08329
_cell_length_c     8.98593
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 'I 4/m c m'
_symmetry_Int_Tables_number         140
_symmetry_cell_setting             tetragonal

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si     0.10083   0.28376   0.00000 
T2   Si     0.11846   0.03635   0.00000 
T3   Si     0.21960   0.00000   0.25000 
T4   Si     0.25791   0.24209   0.00000 
O1   O      0.13302   0.36698   0.00000 
O2   O      0.05147   0.27090   0.85340 
O3   O      0.16995   0.22741   0.00000 
O4   O      0.16797   0.05107   0.14613 
O5   O      0.04825   0.09095   0.00000 
