data_[Tl1Sn1Br3]
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 [P1]
_cell_length_a [5.9404]
_cell_length_b [5.9768]
_cell_length_c [6.0083]
_cell_angle_alpha [84.8437]
_cell_angle_beta [86.8766]
_cell_angle_gamma [88.2393]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlSnBr3]
_chemical_formula_sum '[Tl1 Sn1 Br3]'
_cell_volume [212.0693]
_cell_formula_units_Z [1]
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  1  0.0705  0.0976  0.1091  1.0
  Sn  Sn1  1  0.4944  0.4985  0.4838  1.0
  Br  Br2  1  0.4699  0.4570  0.9516  1.0
  Br  Br3  1  0.4790  0.9758  0.4444  1.0
  Br  Br4  1  0.9861  0.4812  0.4510  1.0
]