data_[Tl4H4Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.9488]
_cell_length_b [5.0676]
_cell_length_c [9.4995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TlHBr2]
_chemical_formula_sum '[Tl4 H4 Br8]'
_cell_volume [592.1618]
_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  4  0.2368  0.7629  0.2757  1.0
  H  H1  4  0.0193  0.0364  0.7679  1.0
  Br  Br2  4  0.1122  0.2606  0.3061  1.0
  Br  Br3  4  0.1174  0.8567  0.8269  1.0
]