data_[Pr3Al36Pd18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.3805]
_cell_length_b [11.3805]
_cell_length_c [8.7979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr(Al2Pd)6]
_chemical_formula_sum '[Pr3 Al36 Pd18]'
_cell_volume [986.8172]
_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
[
  Pr  Pr0  3  0.0000  0.0000  0.0000  1.0
  Al  Al1  18  0.0000  0.3853  0.5000  1.0
  Al  Al2  18  0.0856  0.1712  0.3199  1.0
  Pd  Pd3  18  0.0466  0.5233  0.2445  1.0
]