data_PTF

#**************************************************************************
#
# 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.
#
# CIF generated by Darren Brouwer
#**************************************************************************



_cell_length_a                  21.282200
_cell_length_b                  22.373800
_cell_length_c                  12.679600
_cell_angle_alpha               90.000000
_cell_angle_beta               124.234000
_cell_angle_gamma               90.000000

_symmetry_space_group_name_H-M     'C 2/m'
_symmetry_Int_Tables_number     12
_symmetry_cell_setting          monoclinic


loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,+y,-z'
'-x,-y,-z'
'+x,-y,+z'
'1/2+x,1/2+y,+z'
'1/2-x,1/2+y,-z'
'1/2-x,1/2-y,-z'
'1/2+x,1/2-y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O1  O   0.12043  0.08489  0.12446
 O2  O   0.26582  0.07382  0.30734
 O3  O   0.28449  0.08624  0.12064
 O4  O   0.13922  0.07523  0.93748
 O5  O   0.17085  0.11265  0.36116
 O6  O   0.0791  0.20346  0.25016
 O7  O   0.0  0.20879  0.0
 O8  O   0.00896  0.11282  0.89051
 O9  O   0.39624  0.11214  0.35656
 O10  O   0.41888  0.20286  0.25122
 O11  O   0.33772  0.19684  0.00029
 O12  O   0.23559  0.11192  0.88423
 O13  O   0.0695  0.21275  0.88193
 O14  O   0.35502  0.0  0.28861
 O15  O   0.16632  0.0  0.29625
 O16  O   0.22618  0.21729  0.36006
 O17  O   0.17152  0.20066  0.50001
 O18  O   0.24742  0.19567  0.74926
 O19  O   0.23851  0.0  0.95156
 O20  O   0.04982  0.0  0.95276
 O21  O   0.3548  0.2201  0.37587
 O22  O   0.19355  0.22219  0.88577
 O23  O   0.5  0.19346  0.5
 T1  Si   0.07937  0.06807  0.97617
 T2  Si   0.18065  0.06778  0.272
 T3  Si   0.3256  0.06803  0.26824
 T4  Si   0.22447  0.06825  0.97354
 T5  Si   0.16229  0.1838  0.36859
 T6  Si   0.00066  0.18444  0.12017
 T7  Si   0.41747  0.1821  0.37151
 T8  Si   0.37364  0.24107  0.12117
 T9  Si   0.25347  0.1814  0.87911
 T10  Si   0.2094  0.23995  0.62823

