data_[Ca8Pd12Pb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [8.7951]
_cell_length_b [8.7951]
_cell_length_c [8.7951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Ca2Pd3Pb2]
_chemical_formula_sum '[Ca8 Pd12 Pb8]'
_cell_volume [680.3296]
_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  0.0062  0.0062  0.0062  1
  Pd  Pd1  12  0.0000  0.2500  0.2275  1
  Pb  Pb2  8  0.1983  0.3017  0.6983  1
]