data_[Hg24Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.8732]
_cell_length_b [13.4945]
_cell_length_c [8.1419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Hg3Br2]
_chemical_formula_sum '[Hg24 Br16]'
_cell_volume [1304.5144]
_cell_formula_units_Z [8]
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
[
  Hg  Hg0  16  0.0559  0.1678  0.4193  1.0
  Hg  Hg1  8  0.0000  0.0000  0.0529  1.0
  Br  Br2  16  0.1126  0.1514  0.8042  1.0
]