data_[Pr6Al16Pd6]
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 [Immm]
_cell_length_a [4.4228]
_cell_length_b [10.0781]
_cell_length_c [12.5537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr3Al8Pd3]
_chemical_formula_sum '[Pr6 Al16 Pd6]'
_cell_volume [559.5624]
_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
[
  Pr  Pr0  4  0.0000  0.0000  0.1878  1.0
  Pr  Pr1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  8  0.0000  0.2830  0.3799  1.0
  Al  Al3  8  0.0000  0.3627  0.1651  1.0
  Pd  Pd4  4  0.0000  0.2159  0.0000  1.0
  Pd  Pd5  2  0.0000  0.5000  0.5000  1.0
]