data_LIO

#**************************************************************************
#
# 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                  12.2810(0)
_cell_length_b                  12.2810(0)
_cell_length_c                  15.6320(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 2'
_symmetry_Int_Tables_number         187
_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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
    O1    O     0.3166    0.9770    0.0840
    O2    O     0.2314    0.7686    0.1732
    O3    O     0.3004    0.9830    0.2512
    O4    O     0.4708    0.9416    0.1813
    O5    O     0.2588    0.1294    0.3521
    O6    O     0.1158    0.8842    0.3632
    O7    O     0.3503    0.9941    0.4159
    O8    O     0.3929    0.1964    0.5000
    O9    O     0.5627    0.1255    0.5000
   O10    O     0.2736    0.1368    0.0000
   O11    O     0.1043    0.8957    0.0000
    T1    Si    0.3299    0.9174    0.1724
    T2    Si    0.2563    0.9975    0.3453
    T3    Si    0.4145    0.0777    0.5000
    T4    Si    0.2525    0.9966    0.0000

