data_[Ca4Hg12Pb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.2223]
_cell_length_b [15.8141]
_cell_length_c [8.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaHg3Pb2]
_chemical_formula_sum '[Ca4 Hg12 Pb8]'
_cell_volume [661.5208]
_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
[
  Ca  Ca0  4  0.0000  0.3445  0.0000  1
  Hg  Hg1  8  0.0000  0.1748  0.2379  1
  Hg  Hg2  4  0.0000  0.5000  0.2566  1
  Pb  Pb3  4  0.0000  0.3352  0.5000  1
  Pb  Pb4  2  0.0000  0.0000  0.0000  1
  Pb  Pb5  2  0.0000  0.0000  0.5000  1
]