data_[Tl12H4Br24]
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 [Cmc2_1]
_cell_length_a [12.7808]
_cell_length_b [15.9526]
_cell_length_c [7.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3HBr6]
_chemical_formula_sum '[Tl12 H4 Br24]'
_cell_volume [1544.6989]
_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  0.2183  0.1113  0.4794  1
  Tl  Tl1  4  0.0000  0.3354  0.4846  1
  H  H2  4  0.0000  0.1247  0.9906  1
  Br  Br3  8  0.1482  0.2756  0.2490  1
  Br  Br4  8  0.1495  0.4373  0.6263  1
  Br  Br5  4  0.0000  0.0512  0.1044  1
  Br  Br6  4  0.0000  0.1961  0.6964  1
]