data_PTY

#**************************************************************************
#
# 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                   7.1158
_cell_length_b                   9.1748
_cell_length_c                   9.1160
_cell_angle_alpha               84.6450
_cell_angle_beta                83.8160
_cell_angle_gamma               86.6590

_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number         2
_symmetry_cell_setting             triclinic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,-z'
   
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
T1    Si    0.6596    0.3547    0.1505
T2    Si    0.2383    0.3911    0.0877
T3    Si    0.0289    0.8245    0.0166
T4    Si    0.0387    0.6195    0.2988
T5    Si    0.2851    0.5520    0.5500
O1    O     0.7179    0.3434 	0.3172
O2    O     0.7193    0.5098 	0.0663
O3    O     0.7674    0.2237 	0.0642
O4    O     0.1040    0.4831 	0.2032
O5    O     0.1345    0.2467 	0.0586
O6    O     0.0185    0.7665 	0.1894
O7    O     0.1626    0.4120 	0.6082
O8    O     0.1928    0.6392 	0.4115
O9    O     0.4343    0.3421 	0.1556
O10   O     0.0000    0.0000    0.0000
O11   O     0.5000    0.5000    0.5000

