data_[Tl8Hg4Br24]
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 [15.1007]
_cell_length_b [14.3492]
_cell_length_c [8.5691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2HgBr6]
_chemical_formula_sum '[Tl8 Hg4 Br24]'
_cell_volume [1700.8449]
_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  0.2299  0.0874  0.4419  1.0
  Hg  Hg1  4  0.0000  0.3352  0.2500  1.0
  Br  Br2  8  0.0760  0.0256  0.1217  1.0
  Br  Br3  8  0.1183  0.2556  0.5378  1.0
  Br  Br4  8  0.1367  0.4391  0.1963  1.0
]