data_[Tl3S1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.1648]
_cell_length_b [19.5103]
_cell_length_c [9.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl3SBr3]
_chemical_formula_sum '[Tl3 S1 Br3]'
_cell_volume [765.5436]
_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  2  0.5623  0.1156  0.1456  1
  Tl  Tl1  1  0.5734  0.0000  0.5457  1
  S  S2  1  0.0685  0.0000  0.0919  1
  Br  Br3  2  0.0648  0.1063  0.4019  1
  Br  Br4  1  0.0943  0.0000  0.8539  1
]