data_[Hg6Ge18Br72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [13.3935]
_cell_length_b [13.3935]
_cell_length_c [34.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Hg(GeBr4)3]
_chemical_formula_sum '[Hg6 Ge18 Br72]'
_cell_volume [5288.1141]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.4451  1
  Ge  Ge1  18  0.0226  0.3428  0.3327  1
  Br  Br2  18  0.0611  0.7186  0.4379  1
  Br  Br3  18  0.1415  0.4638  0.0406  1
  Br  Br4  18  0.1711  0.3975  0.6916  1
  Br  Br5  18  0.1986  0.0841  0.6613  1
]