data_ITT

#**************************************************************************
#
# 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    18.86773
_cell_length_b    18.86773
_cell_length_c    11.63328
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000

_symmetry_space_group_name_H-M 		'P6/mmm'
_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
Y,X,Z
-X,-X+Y,Z
X-Y,-Y,Z
-X,-Y,Z
Y,-X+Y,Z
X-Y,X,Z
-Y,-X,Z
X,X-Y,Z
-X+Y,Y,Z
-X,-Y,-Z
Y,-X+Y,-Z
X-Y,X,-Z
-Y,-X,-Z
X,X-Y,-Z
-X+Y,Y,-Z
X,Y,-Z
-Y,X-Y,-Z
-X+Y,-X,-Z
Y,X,-Z
-X,-X+Y,-Z
X-Y,-Y,-Z

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1  Si    0.37113   0.46612   0.36613 
T2  Si    0.24401   0.48802   0.24872 
T3  Si    0.28108   0.71892   0.00000 
T4  Si    0.33333   0.66667   0.36197 
O1  O     0.29082   0.44060   0.28913 
O2  O     0.34651   0.45712   0.50000 
O3  O     0.40578   0.40578   0.33599 
O4  O     0.44083   0.55917   0.33995 
O5  O     0.28696   0.57392   0.31615 
O6  O     0.33333   0.66667   0.50000 
O7  O     0.37930   0.75860   0.00000 
O8  O     0.25240   0.74760   0.11250 
