data_[Tl16S6Br4]
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 [C2/m]
_cell_length_a [15.8467]
_cell_length_b [8.3544]
_cell_length_c [7.4183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl8S3Br2]
_chemical_formula_sum '[Tl16 S6 Br4]'
_cell_volume [939.0394]
_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  0.1057  0.2620  0.7251  1
  Tl  Tl1  4  0.0984  0.5000  0.2531  1
  Tl  Tl2  4  0.1144  0.0000  0.2419  1
  S  S3  4  0.0000  0.2496  0.0000  1
  S  S4  2  0.0000  0.0000  0.5000  1
  Br  Br5  4  0.2443  0.0000  0.9149  1
]