data_[Tl8H4S4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [8.5135]
_cell_length_b [8.5135]
_cell_length_c [8.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Tl2HSBr]
_chemical_formula_sum '[Tl8 H4 S4 Br4]'
_cell_volume [599.3095]
_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  8  0.2120  0.7120  0.5253  1.0
  H  H1  4  0.0000  0.0000  0.2469  1.0
  S  S2  4  0.0000  0.0000  0.4104  1.0
  Br  Br3  4  0.0000  0.5000  0.2918  1.0
]