data_[Ca20Al8Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2053]
_cell_length_b [8.2053]
_cell_length_c [15.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Al2Pb]
_chemical_formula_sum '[Ca20 Al8 Pb4]'
_cell_volume [1012.0234]
_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  16  0.1765  0.3235  0.6404  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Al  Al2  8  0.1120  0.6120  0.5000  1
  Pb  Pb3  4  0.0000  0.0000  0.2500  1
]