data_PTT

#**************************************************************************
#
# 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    12.93705
_cell_length_b    12.93700
_cell_length_c    10.03120
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000


_symmetry_space_group_name_H-M 'P -3 m 1'
_symmetry_Int_Tables_number         164
_symmetry_cell_setting             trigonal

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1  Si   0.00042   0.23764   0.34598 
T2  Si   0.09334   0.42809   0.12132 
O1  O	 0.09893   0.19786   0.32420 
O2  O	 0.03267   0.35197   0.25425 
O3  O	 0.87068   0.12932   0.30580 
O4  O	 0.00000   0.27234   0.50000 
O5  O	 0.13094   0.56547   0.14601 
O6  O	 0.00000   0.37509   0.00000 
O7  O	 0.20981   0.41962   0.08390 
