data_[Ca12Pd12Pb8]
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 [Cmcm]
_cell_length_a [4.6648]
_cell_length_b [11.4519]
_cell_length_c [14.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Pd3Pb2]
_chemical_formula_sum '[Ca12 Pd12 Pb8]'
_cell_volume [792.3157]
_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  0.0000  0.0663  0.6105  1.0
  Ca  Ca1  4  0.0000  0.3528  0.7500  1.0
  Pd  Pd2  8  0.0000  0.3967  0.5472  1.0
  Pd  Pd3  4  0.0000  0.3760  0.2500  1.0
  Pb  Pb4  8  0.0000  0.2296  0.0951  1.0
]