data_[Pr36Y21Sc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [19.7609]
_cell_length_b [19.7609]
_cell_length_c [6.2672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr12Y7Sc]
_chemical_formula_sum '[Pr36 Y21 Sc3]'
_cell_volume [2119.4324]
_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  18  0.0000  0.4120  0.5000  1
  Pr  Pr1  18  0.0977  0.5488  0.9678  1
  Y  Y2  18  0.0802  0.1604  0.7986  1
  Y  Y3  3  0.0000  0.0000  0.5000  1
  Sc  Sc4  3  0.0000  0.0000  0.0000  1
]