data_[Hg8Br8]
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 [P2_12_12_1]
_cell_length_a [6.4236]
_cell_length_b [8.0884]
_cell_length_c [11.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HgBr]
_chemical_formula_sum '[Hg8 Br8]'
_cell_volume [584.6277]
_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  4  0.1046  0.3873  0.3546  1.0
  Hg  Hg1  4  0.2441  0.0214  0.0721  1.0
  Br  Br2  4  0.0707  0.7793  0.7964  1.0
  Br  Br3  4  0.0764  0.4172  0.0484  1.0
]