data_[Ca16Pd2Pb4]
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 [C2/m]
_cell_length_a [19.0333]
_cell_length_b [5.4434]
_cell_length_c [7.3301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8PdPb2]
_chemical_formula_sum '[Ca16 Pd2 Pb4]'
_cell_volume [716.5669]
_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  4  0.0207  0.0000  0.7912  1.0
  Ca  Ca1  4  0.0951  0.5000  0.4192  1.0
  Ca  Ca2  4  0.1482  0.5000  0.9434  1.0
  Ca  Ca3  4  0.2032  0.0000  0.2817  1.0
  Pd  Pd4  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb5  4  0.1832  0.0000  0.7052  1.0
]