data_[Ca22Hg8Pb18]
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 [15.3778]
_cell_length_b [23.1729]
_cell_length_c [3.9907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca11Hg4Pb9]
_chemical_formula_sum '[Ca22 Hg8 Pb18]'
_cell_volume [1422.0686]
_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  8  0.2427  0.1707  0.0000  1
  Ca  Ca1  4  0.0000  0.1610  0.0000  1
  Ca  Ca2  4  0.0000  0.3524  0.0000  1
  Ca  Ca3  4  0.2084  0.5000  0.0000  1
  Ca  Ca4  2  0.0000  0.0000  0.0000  1
  Hg  Hg5  8  0.1437  0.4015  0.5000  1
  Pb  Pb6  8  0.1136  0.2543  0.5000  1
  Pb  Pb7  8  0.1383  0.0741  0.5000  1
  Pb  Pb8  2  0.0000  0.5000  0.5000  1
]