data_[Pr6Al6Pd16]
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 [4.4059]
_cell_length_b [9.5592]
_cell_length_c [13.0368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr3Al3Pd8]
_chemical_formula_sum '[Pr6 Al6 Pd16]'
_cell_volume [549.0648]
_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  0.2066  1.0
  Pr  Pr1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  4  0.0000  0.2235  0.0000  1.0
  Al  Al3  2  0.0000  0.5000  0.5000  1.0
  Pd  Pd4  8  0.0000  0.2971  0.3882  1.0
  Pd  Pd5  8  0.0000  0.3532  0.1721  1.0
]