data_SWY

#**************************************************************************
#
# 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    13.07205
_cell_length_b    13.07205
_cell_length_c    30.26179
_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
Si1  Si   0.09562   0.42596   0.12506 
Si2  Si   0.99987   0.23435   0.19912 
Si3  Si   0.00048   0.23475   0.05092 
O1   O    0.23454   0.46908   0.12485 
O2   O    0.03509   0.34799   0.16856 
O3   O    0.07660   0.53830   0.12512 
O4   O    0.03413   0.34761   0.08173 
O5   O    0.09688   0.19376   0.19344 
O6   O    0.99539   0.26786   0.25000 
O7   O    0.87216   0.12784   0.18465 
O8   O    0.09679   0.19358   0.05760 
O9   O    0.00000   0.27011   0.00000 
O10  O    0.87164   0.12836   0.06426 
