data_[Hg20I8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [18.4142]
_cell_length_b [10.3090]
_cell_length_c [7.2740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Hg5(IBr)2]
_chemical_formula_sum '[Hg20 I8 Br8]'
_cell_volume [1380.8371]
_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
[
  Hg  Hg0  8  0.1147  0.0964  0.6867  1
  Hg  Hg1  8  0.1157  0.7052  0.3223  1
  Hg  Hg2  4  0.2500  0.6588  0.6002  1
  I  I3  4  0.0000  0.0000  0.4557  1
  I  I4  4  0.2500  0.0422  0.5060  1
  Br  Br5  8  0.1032  0.1390  0.0421  1
]