data_MWW

#**************************************************************************
#
# 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                  14.3900(0)
_cell_length_b                  14.3900(0)
_cell_length_c                  25.1980(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     'P 6/m m m'
_symmetry_Int_Tables_number         191
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,+z'
'+y,-x+y,+z'
'+x-y,+x,+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'+y,+x,+z'
'+x-y,-y,+z'
'-x,-x+y,+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-z'
'+x,+y,-z'
'-y,+x-y,-z'
'-x+y,-x,-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'
'-y,-x,-z'
'-x+y,+y,-z'
'+x,+x-y,-z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.6667    0.3333    0.0000
    O2    O     0.5448    0.2724    0.0850
    O3    O     0.3953    0.1060    0.1374
    O4    O     0.5447    0.2724    0.1890
    O5    O     0.6667    0.3333    0.2739
    O6    O     0.3869    0.0000    0.2238
    O7    O     0.5000    0.0000    0.1419
    O8    O     0.5000    0.0000    0.3058
    O9    O     0.3935    0.1052    0.3101
   O10    O     0.5453    0.2726    0.3593
   O11    O     0.3520    0.1760    0.3986
   O12    O     0.1821    0.0000    0.4302
   O13    O     0.2989    0.1495    0.5000
    T1    Si    0.4696    0.2348    0.1370
    T2    Si    0.4198    0.2099    0.3443
    T3    Si    0.2540    0.1270    0.4401
    T4    Si    0.3927    0.0000    0.1601
    T5    Si    0.3927    0.0000    0.2876
    T6    Si    0.6667    0.3333    0.0637
    T7    Si    0.6667    0.3333    0.2101
    T8    Si    0.6667    0.3333    0.3377

