data_-IRT

#**************************************************************************
#
# 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    26.15369
_cell_length_b    40.87589
_cell_length_c    12.78252
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'C m m m'
_symmetry_Int_Tables_number         65
_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
-X+1/2,-Y+1/2,Z
X+1/2,-Y+1/2,-Z
-X+1/2,Y+1/2,-Z
-X+1/2,-Y+1/2,-Z
X+1/2,Y+1/2,-Z
-X+1/2,Y+1/2,Z
X+1/2,-Y+1/2,Z

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1    Si    0.67129   0.19761   0.62134 
Si2    Si    0.88810   0.09899   0.69600 
Si3    Si    0.94152   0.13586   0.11997 
Si4    Si    0.78723   0.19854   0.61956 
Si5    Si    0.94145   0.21103   0.11993 
Si6    Si    0.78732   0.12303   0.61981 
Si7    Si    0.87766   0.24005   0.69702 
Si8    Si    0.67213   0.12276   0.62147 
Si9    Si    0.94180   0.03729   0.37877 
Si10   Si    0.94032   0.21304   0.50000 
Si11   Si    0.94032   0.13477   0.50000 
O1     O     0.91411   0.22836   0.60282 
O2     O     0.86589   0.27861   0.68696 
O3     O     0.84629   0.33988   0.63482 
O4     O     0.83189   0.29211   0.50000 
O5     O     0.83022   0.38749   0.50000 
O6     O     0.77067   0.29814   0.33889 
O7     O     0.77008   0.38085   0.33644 
O8     O     0.70955   0.28920   0.50000 
O9     O     0.69547   0.33920   0.37428 
O10    O     0.71101   0.38908   0.50000 
O11    O     0.82454   0.22021   0.69190 
O12    O     0.59442   0.43870   0.68816 
O13    O     0.56119   0.45225   0.50000 
O14    O     0.57697   0.50000   0.36565 
O15    O     0.50000   0.45948   0.33893 
O16    O     0.67326   0.60127   0.68711 
O17    O     0.41369   0.61983   0.60296 
O18    O     0.42371   0.67343   0.87043 
O19    O     0.50000   0.71446   0.84270 
O20    O     0.50000   0.63248   0.84216 
O21    O     0.50000   0.72259   0.50000 
O22    O     0.50000   0.62520   0.50000 
O23    O     0.43394   0.67391   0.50000 
O24    O     0.40546   0.61338   0.80769 
O25    O     0.59466   0.73341   0.80746 
O26    O     0.56345   0.27734   0.00000 
O27    O     0.56313   0.37578   0.00000 
O28    O     0.86483   0.40082   0.31175 
