data_MOZ

#**************************************************************************
#
# 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                  31.2020(0)
_cell_length_b                  31.2020(0)
_cell_length_c                   7.5510(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
    O7    O     0.1631    0.1631    0.5000
    O8    O     0.1896    0.0948    0.5000
    O9    O     0.2421    0.1783    0.3259
   O10    O     0.3075    0.1538    0.2241
   O11    O     0.2761    0.1965    0.0000
   O12    O     0.3341    0.2476    0.2639
   O13    O     0.3854    0.3055    0.0000
   O14    O     0.4037    0.3395    0.3259
   O15    O     0.4278    0.2737    0.2244
   O16    O     0.4183    0.4183    0.5000
   O17    O     0.4871    0.3926    0.5000
   O18    O     0.5816    0.4184    0.5000
   O19    O     0.5176    0.3396    0.3260
   O20    O     0.4954    0.2477    0.2627
   O21    O     0.5019    0.3059    0.0000
    T1    Si    0.2900    0.1940    0.2037
    T2    Si    0.3877    0.2916    0.2038
    T3    Si    0.4857    0.2917    0.2037
    T4    Si    0.2092    0.1533    0.5000
    T5    Si    0.4285    0.3725    0.5000
    T6    Si    0.5258    0.3727    0.5000

