data_[Hg4Br2]
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 [P-1]
_cell_length_a [5.1481]
_cell_length_b [6.4780]
_cell_length_c [6.6059]
_cell_angle_alpha [88.5640]
_cell_angle_beta [74.7974]
_cell_angle_gamma [70.6219]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2Br]
_chemical_formula_sum '[Hg4 Br2]'
_cell_volume [200.0853]
_cell_formula_units_Z [2]
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  2  0.1323  0.1865  0.8009  1.0
  Hg  Hg1  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  1  0.5000  0.5000  0.5000  1.0
  Br  Br3  2  0.2885  0.2971  0.1226  1.0
]