data_SOR

#**************************************************************************
#
# 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    20.9277
_cell_length_b    17.7028
_cell_length_c     7.5877
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000
_cell_volume 2811.09

_symmetry_space_group_name_H-M 'Cmmm'
_symmetry_Int_Tables_number         65
_symmetry_cell_setting             orthorhombic

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1  Si   0.26894   0.08644   0.29934 
Si2  Si   0.12072   0.08630   0.29933 
Si3  Si   0.18945   0.30578   0.00000 
Si4  Si   0.07142   0.19218   0.00000 
O1   O    0.19481   0.11014   0.28764 
O2   O    0.30953   0.14146   0.17291 
O3   O    0.27733   0.00000   0.23747 
O4   O    0.29294   0.09518   0.50000 
O5   O    0.11259   0.00000   0.23628 
O6   O    0.09664   0.09450   0.50000 
O7   O    0.07938   0.14072   0.17346 
O8   O    0.25000   0.25000   0.00000 
O9   O    0.12365   0.25877   0.00000 
O10  O    0.00000   0.22630   0.00000 
