data_JSR

#**************************************************************************
#
# 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    19.84503
_cell_length_b    19.84503
_cell_length_c    19.84503
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma   90.00000

_symmetry_space_group_name_H-M 'Pa-3'
_symmetry_Int_Tables_number         205
_symmetry_cell_setting             cubic

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

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
T1   Si  0.06865   0.36877   0.42815 
T2   Si  0.03477   0.22959   0.46249 
T3   Si  0.15790   0.48463   0.45593 
T4   Si  0.10222   0.10446   0.50344 
O1   O   0.01928   0.38643   0.49028 
O2   O   0.13909   0.40777   0.43809 
O3   O   0.03280   0.39290   0.35941 
O4   O   0.07873   0.28821   0.42743 
O5   O   0.00063   0.18273   0.40560 
O6   O   0.08270   0.18308   0.50869 
O7   O   0.97680   0.26400   0.50778 
O8   O   0.06800   0.07436   0.43620 
