data_[Ca6Pr6Pd45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.3069]
_cell_length_b [9.3069]
_cell_length_c [14.0523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Pr2Pd15]
_chemical_formula_sum '[Ca6 Pr6 Pd45]'
_cell_volume [1054.1175]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1034  1.0
  Pr  Pr1  6  0.0000  0.0000  0.3578  1.0
  Pd  Pd2  18  0.0000  0.3140  0.0000  1.0
  Pd  Pd3  18  0.0073  0.5036  0.1563  1.0
  Pd  Pd4  9  0.0000  0.5000  0.5000  1.0
]