data_PTO

#**************************************************************************
#
# 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    13.70213
_cell_length_b    14.35647
_cell_length_c    17.13076
_cell_angle_alpha   90.00000
_cell_angle_beta   128.41600
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_Int_Tables_number         14
_symmetry_cell_setting             monoclinic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-X,Y+1/2,-Z+1/2
-X,-Y,-Z
X,-Y+1/2,Z+1/2

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si  0.33341   0.43736   0.04932 
T2   Si  0.59279   0.10909   0.32265 
T3   Si  0.44434   0.10540   0.09708 
T4   Si  0.29279   0.57708   0.50990 
T5   Si  0.28036   0.79777   0.14850 
T6   Si  0.60965   0.37910   0.14365 
T7   Si  0.22615   0.04789   0.32814 
T8   Si  0.37604   0.19169   0.30552 
T9   Si  0.25514   0.24253   0.08804 
T10  Si  0.99454   0.34687   0.47050 
T11  Si  0.01141   0.53111   0.38136 
T12  Si  0.55892   0.21720   0.00841 
O1   O   0.32439   0.52320   0.10516 
O2   O   0.47608   0.42630   0.09300 
O3   O   0.24797   0.04109   0.43176 
O4   O   0.28652   0.34351   0.06802 
O5   O   0.55610   0.09247   0.21436 
O6   O   0.32953   0.70452   0.13080 
O7   O   0.46714   0.11611   0.31125 
O8   O   0.39297   0.00466   0.04570 
O9   O   0.33284   0.16390   0.08077 
O10  O   0.49529   0.15954   0.04668 
O11  O   0.69649   0.38586   0.39633 
O12  O   0.15449   0.53832   0.42512 
O13  O   0.67806   0.16126   0.03503 
O14  O   0.64608   0.31286   0.23405 
O15  O   0.13339   0.78829   0.09248 
O16  O   0.71342   0.45903   0.18480 
O17  O   0.60245   0.31773   0.06152 
O18  O   0.28873   0.14174   0.32600 
O19  O   0.07887   0.05002   0.23695 
O20  O   0.29147   0.23994   0.19726 
O21  O   0.45940   0.26994   0.38946 
O22  O   0.10852   0.22151   0.00601 
O23  O   0.98482   0.42809   0.40121 
O24  O   0.01685   0.10745   0.06622 
