data_[Hg6Br12]
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 [P4bm]
_cell_length_a [12.7194]
_cell_length_b [12.7194]
_cell_length_c [20.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [HgBr2]
_chemical_formula_sum '[Hg6 Br12]'
_cell_volume [3379.6325]
_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  4  0.1115  0.3885  0.4720  1
  Hg  Hg1  2  0.0000  0.5000  0.7230  1
  Br  Br2  8  0.0120  0.7619  0.4558  1
  Br  Br3  2  0.0000  0.0000  0.4411  1
  Br  Br4  2  0.0000  0.5000  0.5687  1
]