data_[Ca16Mg8Pb20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.1144]
_cell_length_b [19.9429]
_cell_length_c [6.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca4Mg2Pb5]
_chemical_formula_sum '[Ca16 Mg8 Pb20]'
_cell_volume [1318.3886]
_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  8  0.1087  0.1381  0.5000  1
  Ca  Ca1  8  0.2496  0.4398  0.5000  1
  Mg  Mg2  8  0.0000  0.3006  0.2500  1
  Pb  Pb3  8  0.0727  0.4262  0.0000  1
  Pb  Pb4  8  0.2059  0.2224  0.0000  1
  Pb  Pb5  4  0.0000  0.0000  0.2500  1
]