data_[Th2Tl6Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.2049]
_cell_length_b [7.2049]
_cell_length_c [14.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [ThTl3Cl8]
_chemical_formula_sum '[Th2 Tl6 Cl16]'
_cell_volume [778.3829]
_cell_formula_units_Z [2]
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
[
  Th  Th0  2  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0000  0.5000  0.2500  1
  Tl  Tl2  2  0.0000  0.0000  0.5000  1
  Cl  Cl3  8  0.1885  0.1885  0.1306  1
  Cl  Cl4  8  0.2400  0.2400  0.4103  1
]