data_[Ca6Hg8Pb4]
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 [11.4549]
_cell_length_b [5.0777]
_cell_length_c [9.7196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(Hg2Pb)2]
_chemical_formula_sum '[Ca6 Hg8 Pb4]'
_cell_volume [506.9906]
_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  0.1641  0.5000  0.6705  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  4  0.0879  0.0000  0.4284  1.0
  Hg  Hg3  4  0.1973  0.5000  0.0171  1.0
  Pb  Pb4  4  0.1078  0.5000  0.2687  1.0
]