data_DON

#**************************************************************************
#
# 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                  18.8900(0)
_cell_length_b                  23.3650(0)
_cell_length_c                   8.4690(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     0.5000    0.3133    0.4506
    O2    O     0.5696    0.2217    0.5410
    O3    O     0.5000    0.2829    0.7500
    O4    O     0.0695    0.0926    0.4815
    O5    O     0.2070    0.1013    0.5219
    O6    O     0.1479    0.0000    0.5000
    O7    O     0.1565    0.0663    0.2500
    O8    O     0.8840    0.7297    0.2500
    O9    O     0.8227    0.7887    0.4761
   O10    O     0.8070    0.6769    0.4639
   O11    O     0.7555    0.6669    0.7500
   O12    O     0.0000    0.8994    0.2500
    T1    Si    0.8608    0.7291    0.4328
    T2    Si    0.7365    0.6640    0.5650
    T3    Si    0.1451    0.0650    0.4381
    T4    Si    0.5000    0.2599    0.5707
    T5    Si    0.0000    0.8820    0.4338

