data_[Na6Ti3Tl3Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0438]
_cell_length_b [7.0438]
_cell_length_c [19.2982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na2TiTlCl6]
_chemical_formula_sum '[Na6 Ti3 Tl3 Cl18]'
_cell_volume [829.2124]
_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  0.4772  1
  Na  Na1  3  0.0000  0.0000  0.9964  1
  Ti  Ti2  3  0.0000  0.0000  0.6723  1
  Tl  Tl3  3  0.0000  0.0000  0.1919  1
  Cl  Cl4  9  0.0352  0.7448  0.5930  1
  Cl  Cl5  9  0.0434  0.3744  0.4073  1
]