data_[Tl4Hg8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8867]
_cell_length_b [13.0210]
_cell_length_c [7.6430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl(HgBr3)2]
_chemical_formula_sum '[Tl4 Hg8 Br24]'
_cell_volume [1360.5959]
_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  0.0000  0.1201  0.7500  1.0
  Hg  Hg1  8  0.1884  0.4206  0.8186  1.0
  Br  Br2  8  0.1122  0.0674  0.1157  1.0
  Br  Br3  8  0.1248  0.4102  0.1281  1.0
  Br  Br4  8  0.1344  0.2590  0.6128  1.0
]