data_[Na3Ti3Tl6I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3071]
_cell_length_b [8.3071]
_cell_length_c [20.4789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaTi(TlI3)2]
_chemical_formula_sum '[Na3 Ti3 Tl6 I18]'
_cell_volume [1223.8861]
_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  3  0.0000  0.0000  0.8185  1
  Ti  Ti1  3  0.0000  0.0000  0.3240  1
  Tl  Tl2  3  0.0000  0.0000  0.0273  1
  Tl  Tl3  3  0.0000  0.0000  0.5363  1
  I  I4  9  0.0328  0.6102  0.0724  1
  I  I5  9  0.0918  0.3577  0.9128  1
]