data_[Ba1Hg1Pb2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P-1]
_cell_length_a [7.1139]
_cell_length_b [7.3073]
_cell_length_c [9.1877]
_cell_angle_alpha [91.6034]
_cell_angle_beta [92.4623]
_cell_angle_gamma [90.3751]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaHg(PbBr4)2]
_chemical_formula_sum '[Ba1 Hg1 Pb2 Br8]'
_cell_volume [476.9628]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.4912  0.4875  0.7634  1.0
  Br  Br3  2  0.2145  0.1377  0.2092  1.0
  Br  Br4  2  0.2522  0.6511  0.9962  1.0
  Br  Br5  2  0.2641  0.6396  0.4938  1.0
  Br  Br6  2  0.2745  0.1503  0.7656  1.0
]