data_[Tl6Br18F72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.1584]
_cell_length_b [11.1584]
_cell_length_c [17.0917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Tl(BrF4)3]
_chemical_formula_sum '[Tl6 Br18 F72]'
_cell_volume [1842.9808]
_cell_formula_units_Z [6]
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
[
  Tl  Tl0  6  0.0000  0.0000  0.5000  1
  Br  Br1  18  0.0000  0.3381  0.7500  1
  F  F2  36  0.0413  0.5090  0.4099  1
  F  F3  36  0.0625  0.1810  0.0766  1
]