data_SSZ-31_G

#***********************************************************************************************
#
# 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    24.70000
_cell_length_b     8.40000
_cell_length_c    16.58000
_cell_angle_alpha   90.00000
_cell_angle_beta   119.80000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 	'1 C2/m 1'
_symmetry_Int_Tables_number     12
_symmetry_cell_setting          monoclinic

loop_
_symmetry_equiv_pos_as_xyz
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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1   Si    0.42405    0.31483    0.59785 
Si2   Si    0.94330    0.31871    0.29902 
Si3   Si    0.78661    0.31599    0.90649 
Si4   Si    0.30753    0.18346    0.59473 
Si5   Si    0.73651    0.31899    0.27701 
Si6   Si    0.84642    0.18365    0.10959 
Si7   Si    0.87005    0.18288    0.38611 
O1    O     0.44314    0.50000    0.60967 
O2    O     0.48417    0.21116    0.66751 
O3    O     0.36901    0.28733    0.62167 
O4    O     0.40054    0.25983    0.49254 
O5    O     0.93398    0.50000    0.32133 
O6    O     0.90214    0.28812    0.18882 
O7    O     0.92092    0.19958    0.35279 
O8    O     0.80309    0.50000    0.90208 
O9    O     0.79737    0.21504    0.83304 
O10   O     0.71482    0.29947    0.88035 
O11   O     0.83174    0.24714    0.00915 
O12   O     0.32033    0.00000    0.58158 
O13   O     0.25000    0.25000    0.50000 
O14   O     0.29059    0.19774    0.67653 
O15   O     0.72331    0.50000    0.29431 
O16   O     0.81050    0.29258    0.32177 
O17   O     0.86761    0.00000    0.12121 
O18   O     0.84839    0.00000    0.37765 
