data_[Hg4Br8]
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 [Cm]
_cell_length_a [13.9916]
_cell_length_b [4.0709]
_cell_length_c [8.0385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgBr2]
_chemical_formula_sum '[Hg4 Br8]'
_cell_volume [457.8564]
_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  2  0.1613  0.0000  0.0479  1.0
  Hg  Hg1  2  0.3974  0.5000  0.3600  1.0
  Br  Br2  2  0.1959  0.5000  0.8310  1.0
  Br  Br3  2  0.1962  0.5000  0.2999  1.0
  Br  Br4  2  0.4219  0.0000  0.5709  1.0
  Br  Br5  2  0.4607  0.5000  0.0568  1.0
]