data_PWO

#**************************************************************************
#
# 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     9.18040
_cell_length_b    11.67352
_cell_length_c    10.87849
_cell_angle_alpha   90.00000
_cell_angle_beta    91.67000
_cell_angle_gamma   90.00000


_symmetry_space_group_name_H-M 'P121/c1'
_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
Si1  Si   0.15368   0.40788   0.21969 
Si2  Si   0.08753   0.83575   0.46988 
Si3  Si   0.14359   0.16716   0.32296 
Si4  Si   0.32683   0.48009   0.99849 
Si5  Si   0.03921   0.58612   0.39070 
O1   O    0.14967   0.52392   0.29964 
O2   O    0.00090   0.39116   0.14545 
O3   O    0.18142   0.30134   0.31146 
O4   O    0.28313   0.41625   0.12338 
O5   O    0.75755   0.39925   0.01235 
O6   O    0.00425   0.14935   0.40730 
O7   O    0.11280   0.70129   0.44510 
O8   O    0.28098   0.09941   0.38270 
O9   O    0.10719   0.11797   0.18715 
O10  O    0.50000   0.00000   0.50000 
O11  O    0.00000   0.00000   0.00000 
