data_SSZ-70_B

#***********************************************************************************************
#
# 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    14.39621
_cell_length_b    14.39621
_cell_length_c    75.58753
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000

_symmetry_space_group_name_H-M 		'R -3m'
_symmetry_Int_Tables_number     	166
_symmetry_cell_setting        		hexagonal

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-Y,X-Y,Z
-X+Y,-X,Z
-Y,-X,Z
X,X-Y,Z
-X+Y,Y,Z
-X,-Y,-Z
Y,-X+Y,-Z
X-Y,X,-Z
Y,X,-Z
-X,-X+Y,-Z
X-Y,-Y,-Z
X+1/3,Y+2/3,Z+2/3
-Y+1/3,X-Y+2/3,Z+2/3
-X+Y+1/3,-X+2/3,Z+2/3
-Y+1/3,-X+2/3,Z+2/3
X+1/3,X-Y+2/3,Z+2/3
-X+Y+1/3,Y+2/3,Z+2/3
-X+1/3,-Y+2/3,-Z+2/3
Y+1/3,-X+Y+2/3,-Z+2/3
X-Y+1/3,X+2/3,-Z+2/3
Y+1/3,X+2/3,-Z+2/3
-X+1/3,-X+Y+2/3,-Z+2/3
X-Y+1/3,-Y+2/3,-Z+2/3
X+2/3,Y+1/3,Z+1/3
-Y+2/3,X-Y+1/3,Z+1/3
-X+Y+2/3,-X+1/3,Z+1/3
-Y+2/3,-X+1/3,Z+1/3
X+2/3,X-Y+1/3,Z+1/3
-X+Y+2/3,Y+1/3,Z+1/3
-X+2/3,-Y+1/3,-Z+1/3
Y+2/3,-X+Y+1/3,-Z+1/3
X-Y+2/3,X+1/3,-Z+1/3
Y+2/3,X+1/3,-Z+1/3
-X+2/3,-X+Y+1/3,-Z+1/3
X-Y+2/3,-Y+1/3,-Z+1/3


loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si3    Si    0.27409   0.33334   0.72016 
Si5    Si    0.05930   0.72596   0.76268 
Si1    Si    0.13630   0.56815   0.71231 
Si2    Si    0.90147   0.09853   0.71231 
Si7    Si    0.54312   0.45688   0.11484 
Si8    Si    0.45687   0.54313   0.78151 
Si9    Si    0.53997   0.46003   0.81319 
Si10   Si    0.79336   0.20664   0.81319 
Si25   Si    0.00000   0.00000   0.97875 
Si22   Si    0.00000   0.00000   0.68795 
Si23   Si    0.00000   0.00000   0.77918 
Si24   Si    0.00000   0.00000   0.88749 
Si26   Si    0.00000   0.00000   0.73663 
Si27   Si    0.00000   0.00000   0.93003 
O1     O     0.06238   0.43944   0.71256 
O2     O     0.21138   0.60569   0.72965 
O3     O     0.21150   0.60575   0.69499 
O4     O     0.95626   0.22724   0.71256 
O5     O     0.93902   0.06098   0.72964 
O6     O     0.93905   0.06095   0.69499 
O7     O     0.16666   0.33332   0.71422 
O8     O     0.28009   0.33334   0.74142 
O9     O     0.05943   0.62131   0.77015 
O10    O     0.95463   0.72608   0.77014 
O11    O     0.16666   0.83334   0.76865 
O12    O     0.51017   0.48983   0.13314 
O13    O     0.60597   0.39403   0.11972 
O14    O     0.39403   0.60597   0.78639 
O15    O     0.48984   0.51016   0.79980 
O16    O     0.66667   0.51534   0.80952 
O17    O     0.51905   0.48095   0.83333 
O18    O     0.00000   0.00000   0.00000 
O19    O     0.00000   0.00000   0.75791 
O20    O     0.00000   0.00000   0.90875 
OH30   O     0.00000   0.00000   0.66665 
