data_PWW

#**************************************************************************
#
# 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    20.76220
_cell_length_b    11.70674
_cell_length_c    11.04611
_cell_angle_alpha   90.00000
_cell_angle_beta   119.04700
_cell_angle_gamma   90.00000
_cell_volume  2347.1369

_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_Int_Tables_number         15
_symmetry_cell_setting          monoclinic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-X,Y,-Z+1/2
-X,-Y,-Z
X,-Y,Z+1/2
X+1/2,Y+1/2,Z
-X+1/2,Y+1/2,-Z+1/2
-X+1/2,-Y+1/2,-Z
X+1/2,-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   0.83639   0.65415   0.36704 
Si2  Si   0.71281   0.57814   0.43148 
Si3  Si   0.82743   0.58698   0.75235 
Si4  Si   0.91480   0.74261   0.66180 
Si5  Si   0.72957   0.32756   0.36621 
O1   O    0.75956   0.63763   0.36759 
O2   O    0.85491   0.54069   0.30743 
O3   O    0.90108   0.67791   0.52261 
O4   O    0.82992   0.76143   0.27049 
O5   O    0.75859   0.58197   0.59792 
O6   O    0.63597   0.64482   0.37868 
O7   O    0.69577   0.44739   0.38037 
O8   O    0.89373   0.65833   0.75242 
O9   O    0.80236   0.64853   0.85321 
O10  O    0.50000   0.27931   0.75000 
O11  O    0.75000   0.25000   0.50000 
