data_MAR

#**************************************************************************
#
# 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                  12.3920(0)
_cell_length_b                  12.3920(0)
_cell_length_c                  30.4690(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 63/m m c'
_symmetry_Int_Tables_number         194
_symmetry_cell_setting             hexagonal

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-y,+x-y,+z'
'-x+y,-x,+z'
'-x,-y,1/2+z'
'+y,-x+y,1/2+z'
'+x-y,+x,1/2+z'
'-y,-x,+z'
'-x+y,+y,+z'
'+x,+x-y,+z'
'+y,+x,1/2+z'
'+x-y,-y,1/2+z'
'-x,-x+y,1/2+z'
'-x,-y,-z'
'+y,-x+y,-z'
'+x-y,+x,-z'
'+x,+y,1/2-z'
'-y,+x-y,1/2-z'
'-x+y,-x,1/2-z'
'+y,+x,-z'
'+x-y,-y,-z'
'-x,-x+y,-z'
'-y,-x,1/2-z'
'-x+y,+y,1/2-z'
'+x,+x-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     0.1163    0.8837    0.0136
    O2    O     0.0245    0.6526    0.1227
    O3    O     0.8832    0.4416    0.0809
    O4    O     0.7929    0.5859    0.1030
    O5    O     0.4525    0.5475    0.1827
    O6    O     0.5813    0.7906    0.1765
    O7    O     0.6870    0.6679    0.2067
    O8    O     0.4695    0.9390    0.7500
    O9    O     0.5387    0.7693    0.7500
   O10    O     0.9613    0.6559    0.0408
    T1    Si    0.9156    0.5837    0.0869
    T2    Si    0.5876    0.6647    0.1718
    T3    Si    0.9163    0.5864    0.2500
    T4    Si    0.2494    0.0000    0.0000

