data_SZR

#**************************************************************************
#
# 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                  18.8700(250)
_cell_length_b                  14.4010(170)
_cell_length_c                   7.5140(120)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(700)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'C m m m'
_symmetry_Int_Tables_number         65
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2+y,+z'
'-x,+y,+z'
'1/2-x,1/2+y,+z'
'+x,-y,+z'
'1/2+x,1/2-y,+z'
'-x,-y,+z'
'1/2-x,1/2-y,+z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,+y,-z'
'1/2-x,1/2+y,-z'
'+x,+y,-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     0.0000    0.2145    0.2464
    O2    O     0.1029    0.0912    0.2474
    O3    O     0.2201    0.0000    0.1751
    O4    O     0.2500    0.2500    0.0000
    O5    O     0.3186    0.0911    0.0000
    O6    O     0.1302    0.2663    0.1751
    O7    O     0.1699    0.0000    0.5000
    O8    O     0.0962    0.2176    0.5000
    T1    Si    0.0822    0.1971    0.2925
    T2    Si    0.1730    0.2977    0.0000
    T3    Si    0.1488    0.0000    0.2925
    T4    Si    0.2692    0.0000    0.0000

