data_[Tl6H8S4Br6]
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 [Imm2]
_cell_length_a [6.5776]
_cell_length_b [21.3785]
_cell_length_c [5.2854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Tl3H4S2Br3]
_chemical_formula_sum '[Tl6 H8 S4 Br6]'
_cell_volume [743.2219]
_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  4  0.0000  0.3758  0.5743  1
  Tl  Tl1  2  0.0000  0.0000  0.7160  1
  H  H2  4  0.0000  0.1342  0.3239  1
  H  H3  4  0.0000  0.2005  0.0562  1
  S  S4  4  0.0000  0.1334  0.0687  1
  Br  Br5  4  0.0000  0.2966  0.0768  1
  Br  Br6  2  0.0000  0.5000  0.1121  1
]