data_DDR

#**************************************************************************
#
# 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                  13.7950(0)
_cell_length_b                  13.7950(0)
_cell_length_c                  40.7500(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma              120.0000(0)

_symmetry_space_group_name_H-M     'R -3 m'
_symmetry_Int_Tables_number         166
_symmetry_cell_setting             trigonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'2/3+x,1/3+y,1/3+z'
'1/3+x,2/3+y,2/3+z'
'-y,+x-y,+z'
'2/3-y,1/3+x-y,1/3+z'
'1/3-y,2/3+x-y,2/3+z'
'-x+y,-x,+z'
'2/3-x+y,1/3-x,1/3+z'
'1/3-x+y,2/3-x,2/3+z'
'-y,-x,+z'
'2/3-y,1/3-x,1/3+z'
'1/3-y,2/3-x,2/3+z'
'-x+y,+y,+z'
'2/3-x+y,1/3+y,1/3+z'
'1/3-x+y,2/3+y,2/3+z'
'+x,+x-y,+z'
'2/3+x,1/3+x-y,1/3+z'
'1/3+x,2/3+x-y,2/3+z'
'-x,-y,-z'
'2/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
'+y,-x+y,-z'
'2/3+y,1/3-x+y,1/3-z'
'1/3+y,2/3-x+y,2/3-z'
'+x-y,+x,-z'
'2/3+x-y,1/3+x,1/3-z'
'1/3+x-y,2/3+x,2/3-z'
'+y,+x,-z'
'2/3+y,1/3+x,1/3-z'
'1/3+y,2/3+x,2/3-z'
'+x-y,-y,-z'
'2/3+x-y,1/3-y,1/3-z'
'1/3+x-y,2/3-y,2/3-z'
'-x,-x+y,-z'
'2/3-x,1/3-x+y,1/3-z'
'1/3-x,2/3-x+y,2/3-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.6889    0.9394    0.0896
    O2    O     0.6439    0.0984    0.0793
    O3    O     0.8539    0.1461    0.0799
    O4    O     0.7223    0.0308    0.0310
    O5    O     0.1495    0.2991    0.1455
    O6    O     0.0638    0.1276    0.1041
    O7    O     0.1738    0.3477    0.2083
    O8    O     0.1423    0.4756    0.1667
    O9    O     0.0638    0.1275    0.2081
   O10    O     0.1055    0.8945    0.0091
   O11    O     0.0000    0.0000    0.1561
    T1    Si    0.7281    0.0539    0.0698
    T2    Si    0.1309    0.2618    0.1075
    T3    Si    0.1999    0.3999    0.1718
    T4    Si    0.1187    0.2374    0.2309
    T5    Si    0.2256    0.0000    0.0000
    T6    Si    0.0000    0.0000    0.1956
    T7    Si    0.0000    0.0000    0.1166

