data_[Ca4Hg16Pb2]
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 [C2/m]
_cell_length_a [17.1310]
_cell_length_b [4.9509]
_cell_length_c [7.4282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Hg8Pb]
_chemical_formula_sum '[Ca4 Hg16 Pb2]'
_cell_volume [593.3065]
_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
[
  Ca  Ca0  4  0.2192  0.0000  0.6738  1.0
  Hg  Hg1  4  0.0321  0.0000  0.7187  1.0
  Hg  Hg2  4  0.1051  0.5000  0.4436  1.0
  Hg  Hg3  4  0.1504  0.0000  0.1937  1.0
  Hg  Hg4  4  0.1650  0.5000  0.8921  1.0
  Pb  Pb5  2  0.0000  0.5000  0.0000  1.0
]