data_JSW

#**************************************************************************
#
# 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                  16.0185
_cell_length_b                   9.6655
_cell_length_c                  16.8331
_cell_angle_alpha               90.0000
_cell_angle_beta                90.0000
_cell_angle_gamma               90.0000

_symmetry_space_group_name_H-M     'P 21/b 21/c 21/a'
_symmetry_Int_Tables_number         61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,-y,1/2+z'
'-x,1/2+y,1/2-z'
'1/2+x,1/2-y,-z'
'-x,-y,-z'
'1/2+x,+y,1/2-z'
'+x,1/2-y,1/2+z'
'1/2-x,1/2+y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.1826    0.0489    0.9946
    O2    O     0.2901    0.1604    0.0952
    O3    O     0.2168    0.9248    0.1298
    O4    O     0.1308    0.1554    0.1298
    O5    O     0.0762    0.7882    0.1504
    O6    O     0.2039    0.7403    0.2440
    O7    O     0.9577    0.7836    0.2595
    O8    O     0.9250    0.8743    0.1152
    O9    O     0.0190    0.0196    0.2126
   O10    O     0.1584    0.1054    0.2804
   O11    O     0.3000    0.0369    0.3477
   O12    O     0.2726    0.7746    0.3835
    T1    Si    0.2053    0.0722    0.0867
    T2    Si    0.9946    0.8659    0.1841
    T3    Si    0.2456    0.1639    0.3141
    T4    Si    0.3284    0.9091    0.4027
    T5    Si    0.1764    0.7785    0.1547
    T6    Si    0.0875    0.1413    0.2158

