data_[Ca4Hg4Pb4]
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 [Cm]
_cell_length_a [10.0167]
_cell_length_b [5.0927]
_cell_length_c [6.8511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaHgPb]
_chemical_formula_sum '[Ca4 Hg4 Pb4]'
_cell_volume [346.0640]
_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  2  0.1157  0.5000  0.4966  1.0
  Ca  Ca1  2  0.3022  0.0000  0.8695  1.0
  Hg  Hg2  2  0.2894  0.0000  0.3865  1.0
  Hg  Hg3  2  0.4636  0.5000  0.6997  1.0
  Pb  Pb4  2  0.1278  0.5000  0.0038  1.0
  Pb  Pb5  2  0.4557  0.5000  0.2038  1.0
]