data_POR

#**************************************************************************
#
# 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    14.09663
_cell_length_b    14.09663
_cell_length_c    18.33381
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 'P42/nmc'
_symmetry_Int_Tables_number         137
_space_group.IT_coordinate_system_code  '2'
_symmetry_cell_setting             tetragonal

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-X+1/2,Y,Z
X,-Y+1/2,Z
-X+1/2,-Y+1/2,Z
Y,X,Z+1/2
-Y+1/2,X,Z+1/2
Y,-X+1/2,Z+1/2
-Y+1/2,-X+1/2,Z+1/2
-X,-Y,-Z
X+1/2,-Y,-Z
-X,Y+1/2,-Z
X+1/2,Y+1/2,-Z
-Y,-X,-Z+1/2
Y+1/2,-X,-Z+1/2
-Y,X+1/2,-Z+1/2
Y+1/2,X+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   0.14260   0.13846   0.17448 
Si2  Si   0.01768   0.99924   0.08654 
Si3  Si   0.50891   0.13869   0.29539 
Si4  Si   0.14552   0.63679   0.16837 
O1   O    0.14603   0.25000   0.15604 
O2   O    0.08454   0.08653   0.11023 
O3   O    0.25000   0.09967   0.17893 
O4   O    0.08805   0.12254   0.25066 
O5   O    0.07125   0.90270   0.10909 
O6   O    0.00000   0.00000   0.00000 
O7   O    0.91721   0.00392   0.12810 
O8   O    0.52434   0.25000   0.31072 
O9   O    0.59770   0.09770   0.25000 
O10  O    0.25000   0.59363   0.15488 
O11  O    0.11158   0.61158   0.25000 
O12  O    0.15227   0.75000   0.15943 
