data_[Tl18In12Br54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.3078]
_cell_length_b [13.3078]
_cell_length_c [19.7538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Tl3In2Br9]
_chemical_formula_sum '[Tl18 In12 Br54]'
_cell_volume [3029.6685]
_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  18  0.0000  0.2971  0.7500  1
  In  In1  12  0.0000  0.0000  0.1508  1
  Br  Br2  36  0.0131  0.1829  0.9067  1
  Br  Br3  18  0.0000  0.1575  0.2500  1
]