data_[Tl10S2Br8]
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 [I4/m]
_cell_length_a [10.5419]
_cell_length_b [10.5419]
_cell_length_c [6.4518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Tl5SBr4]
_chemical_formula_sum '[Tl10 S2 Br8]'
_cell_volume [717.0055]
_cell_formula_units_Z [2]
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  8  0.0881  0.7258  0.0000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  S  S2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.0990  0.7004  0.5000  1.0
]