data_[Tl12Hg4Br24]
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 [Cmc2_1]
_cell_length_a [12.9158]
_cell_length_b [15.7087]
_cell_length_c [7.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3HgBr6]
_chemical_formula_sum '[Tl12 Hg4 Br24]'
_cell_volume [1530.5601]
_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  0.1820  0.1013  0.5229  1.0
  Tl  Tl1  4  0.0000  0.4253  0.6301  1.0
  Hg  Hg2  4  0.0000  0.2037  0.9678  1.0
  Br  Br3  8  0.1525  0.2833  0.7756  1.0
  Br  Br4  8  0.1559  0.4582  0.3375  1.0
  Br  Br5  4  0.0000  0.0450  0.8365  1.0
  Br  Br6  4  0.0000  0.2197  0.3080  1.0
]