data_SSZ-31_H

#***********************************************************************************************
#
# CIF taken from the IZA-SC Database of Disordered Zeolite Structures
# Ch. Baerlocher, L.B. McCusker, H. Gies und B. Marler
# 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     8.39000
_cell_length_b    24.70100
_cell_length_c    28.91000
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 		'C m c a'
_symmetry_Int_Tables_number         64
_symmetry_cell_setting              orthorhombic

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
X,-Y,-Z
X,-Y+1/2,Z+1/2
X,Y+1/2,-Z+1/2
-X,-Y,-Z
-X,Y,Z
-X,Y+1/2,-Z+1/2
-X,-Y+1/2,Z+1/2
X+1/2,Y+1/2,Z
X+1/2,-Y+1/2,-Z
X+1/2,-Y+1,Z+1/2
X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1/2,-Z
-X+1/2,Y+1/2,Z
-X+1/2,Y+1,-Z+1/2
-X+1/2,-Y+1,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    0.18335   0.07788   0.05530 
Si2   Si    0.18458   0.01422   0.19975 
Si3   Si    0.18165   0.47574   0.10626 
Si4   Si    0.31637   0.38650   0.04486 
Si5   Si    0.31811   0.17704   0.10661 
Si6   Si    0.18582   0.26959   0.04960 
Si7   Si    0.18435   0.14266   0.19978 
O1    O     0.19924   0.13502   0.08170 
O2    O     0.00000   0.05868   0.05559 
O3    O     0.29099   0.03267   0.08038 
O4    O     0.24177   0.08578   0.00267 
O5    O     0.20364   0.07845   0.19247 
O6    O     0.28622   0.98291   0.16081 
O7    O     0.00000   0.99733   0.19521 
O8    O     0.25000   0.99717   0.25000 
O9    O     0.29950   0.43012   0.08596 
O10   O     0.00000   0.45666   0.09856 
O11   O     0.20935   0.33388   0.05555 
O12   O     0.50000   0.36853   0.03989 
O13   O     0.28358   0.23781   0.08913 
O14   O     0.28893   0.17415   0.16160 
O15   O     0.50000   0.16108   0.09526 
O16   O     0.00000   0.25447   0.05438 
O17   O     0.25000   0.25000   0.00000 
O18   O     0.00000   0.15969   0.19487 
O19   O     0.25000   0.15968   0.25000 
