data_[Na6Tl3I3O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.7477]
_cell_length_b [5.7477]
_cell_length_c [13.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na2TlIO6]
_chemical_formula_sum '[Na6 Tl3 I3 O18]'
_cell_volume [394.6164]
_cell_formula_units_Z [3]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Na  Na0  6  0.0000  0.0000  0.2377  1.0
  Tl  Tl1  3  -0.0000  0.0000  0.5000  1.0
  I  I2  3  0.0000  0.0000  0.0000  1.0
  O  O3  18  0.0417  0.6223  0.7467  1.0
]