data_[Hg6Pb2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7068]
_cell_length_b [9.2110]
_cell_length_c [8.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3PbBr8]
_chemical_formula_sum '[Hg6 Pb2 Br16]'
_cell_volume [881.5647]
_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  4  0.2500  0.2500  0.5000  1
  Hg  Hg1  2  0.0000  0.5000  0.0000  1
  Pb  Pb2  2  0.0000  0.0000  0.0000  1
  Br  Br3  8  0.0101  0.7653  0.2599  1
  Br  Br4  4  0.2261  0.5000  0.6963  1
  Br  Br5  4  0.2314  0.5000  0.2205  1
]