data_[Tl4Sn4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4856]
_cell_length_b [4.4786]
_cell_length_c [15.7608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlSnBr3]
_chemical_formula_sum '[Tl4 Sn4 Br12]'
_cell_volume [740.1321]
_cell_formula_units_Z [4]
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  4  0.0320  0.7500  0.6673  1.0
  Sn  Sn1  4  0.1758  0.2500  0.9461  1.0
  Br  Br2  4  0.0068  0.7500  0.8823  1.0
  Br  Br3  4  0.1562  0.2500  0.5154  1.0
  Br  Br4  4  0.1938  0.7500  0.2912  1.0
]