data_CDO

#**************************************************************************
#
# 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                   7.5570(0)
_cell_length_b                  18.7150(0)
_cell_length_c                  14.0990(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number         63
_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,1/2+z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2-y,-z'
'+x,-y,-z'
'1/2+x,1/2-y,-z'
'-x,+y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'+x,+y,1/2-z'
'1/2+x,1/2+y,1/2-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.2500    0.2500    0.0000
    O2    O     0.1744    0.1157    0.0016
    O3    O     0.5000    0.1555    0.0428
    O4    O     0.2390    0.1903    0.1600
    O5    O     0.3277    0.3118    0.2500
    O6    O     0.0000    0.2654    0.2500
    O7    O     0.0000    0.0000    0.5000
    O8    O     0.0000    0.0875    0.6565
    T1    Si    0.2941    0.1758    0.0516
    T2    Si    0.2048    0.2415    0.2500
    T3    Si    0.0000    0.0795    0.5429
    T4    Si    0.0000    0.8626    0.2500

