data_JSY

#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D. H. Brouwer 
# 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    13.12210
_cell_length_b    13.12210
_cell_length_c    25.37670
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000
_cell_volume 3784.18

_symmetry_space_group_name_H-M 'P 63/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   0.43534   0.09860   0.04333 
Si2  Si   0.43240   0.09728   0.16182 
Si3  Si   0.23984   0.00294   0.25000 
O1   O    0.57344   0.14688   0.03402 
O2   O    0.35987   0.00000   0.00000 
O3   O    0.40702   0.20351   0.03566 
O4   O    0.40033   0.04806   0.10237 
O5   O    0.46702   0.23351   0.16301 
O6   O    0.31901   0.02133   0.19850 
O7   O    0.54260   0.08520   0.18160 
O8   O    0.19700   0.09850   0.25000 
O9   O    0.12808   0.87192   0.25000 
