data_[Ba8Hg16Pb12]
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
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.8787]
_cell_length_b [18.0654]
_cell_length_c [9.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2Hg4Pb3]
_chemical_formula_sum '[Ba8 Hg16 Pb12]'
_cell_volume [1174.1368]
_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
[
  Ba  Ba0  8  0.0000  0.1159  0.5840  1.0
  Hg  Hg1  8  0.0000  0.1788  0.9607  1.0
  Hg  Hg2  8  0.2500  0.0480  0.2500  1.0
  Pb  Pb3  8  0.2500  0.2169  0.2500  1.0
  Pb  Pb4  4  0.0000  0.0000  0.0000  1.0
]