data_SSZ-70_A

#***********************************************************************************************
#
# 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    14.23040
_cell_length_b    14.23040
_cell_length_c    49.78000
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000

_symmetry_space_group_name_H-M 		'P63/m m c'
_symmetry_Int_Tables_number         194
_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+1/2
Y,-X+Y,Z+1/2
X-Y,X,Z+1/2
Y,X,Z+1/2
-X,-X+Y,Z+1/2
X-Y,-Y,Z+1/2
-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+1/2
-Y,X-Y,-Z+1/2
-X+Y,-X,-Z+1/2
-Y,-X,-Z+1/2
X,X-Y,-Z+1/2
-X+Y,Y,-Z+1/2

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si11   Si    0.00000   0.00000   0.96775 
Si12   Si    0.66667   0.33333   0.97548 
Si21   Si    0.09982   0.90018   0.93132 
Si22   Si    0.86448   0.43224   0.56185 
Si3    Si    0.72390   0.66224   0.92283 
Si41   Si    0.00000   0.00000   0.89468 
Si42   Si    0.66667   0.33333   0.90090 
Si51   Si    0.00000   0.00000   0.83010 
Si52   Si    0.66667   0.33333   0.83632 
Si6    Si    0.93920   0.27459   0.85850 
Si71   Si    0.12279   0.87721   0.82974 
Si72   Si    0.54078   0.45922   0.82955 
Si81   Si    0.46177   0.53823   0.78040 
Si82   Si    0.79473   0.20527   0.28011 
O1     O     0.62194   0.05980   0.93734 
O2     O     0.72359   0.77045   0.93201 
O3     O     0.71555   0.65329   0.89065 
O4     O     0.95537   0.38570   0.84585 
O5     O     0.03972   0.26248   0.84823 
O6     O     0.51682   0.66649   0.78538 
O33    O     0.00000   0.00000   0.00000 
O43    O     0.66667   0.33333   0.00782 
O44    O     0.87600   0.93800   0.95767 
O45    O     0.66828   0.83414   0.43297 
O47    O     0.60511   0.39489   0.96466 
O48    O     0.06120   0.93880   0.68105 
O49    O     0.06187   0.93813   0.59498 
O53    O     0.84076   0.15924   0.30296 
O54    O     0.81860   0.18140   0.25000 
O66    O     0.97376   0.48688   0.80030 
O75    O     0.60508   0.21016   0.91162 
O76    O     0.48400   0.96800   0.75000 
O78    O     0.66667   0.33333   0.86861 
O86    O     0.82663   0.17337   0.84832 
O92    O     0.39458   0.60542   0.32522 
OH34   O     0.00000   0.00000   0.86238 
