data_[Ba2Hg2Pb2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2384]
_cell_length_b [4.4266]
_cell_length_c [10.0504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaHgPbSe3]
_chemical_formula_sum '[Ba2 Hg2 Pb2 Se6]'
_cell_volume [407.2212]
_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
[
  Ba  Ba0  2  0.1650  0.2500  0.2110  1.0
  Hg  Hg1  2  0.1171  0.2500  0.6069  1.0
  Pb  Pb2  2  0.3569  0.7500  0.8630  1.0
  Se  Se3  2  0.1078  0.2500  0.8698  1.0
  Se  Se4  2  0.2075  0.7500  0.4845  1.0
  Se  Se5  2  0.4109  0.7500  0.1491  1.0
]