data_PWN

#**************************************************************************
#
# 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    24.86727
_cell_length_b    24.86727
_cell_length_c    24.86727
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_cell_volume 15377.5059

_symmetry_space_group_name_H-M 'I m 3 m'
_symmetry_Int_Tables_number         229
_symmetry_cell_setting             cubic

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1  Si   0.36190   0.15009   0.06212 
Si2  Si   0.23802   0.15026   0.06225 
Si3  Si   0.43783   0.25000   0.06217 
O1   O    0.30000   0.16656   0.07142 
O2   O    0.40051   0.19953   0.07801 
O3   O    0.37120   0.13452   0.00000 
O4   O    0.50000   0.23465   0.07158 
O5   O    0.22843   0.13534   0.00000 
O6   O    0.37665   0.09895   0.09895 
O7   O    0.20008   0.20008   0.07868 
O8   O    0.22339   0.09905   0.09905 
