data_[Pr3Sm36Y21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1501]
_cell_length_b [12.1501]
_cell_length_c [16.2049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PrSm12Y7]
_chemical_formula_sum '[Pr3 Sm36 Y21]'
_cell_volume [2071.7493]
_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
  Sm  Sm1  18  0.0223  0.4485  0.2202  1
  Sm  Sm2  18  0.0550  0.1892  0.2913  1
  Y  Y3  18  0.0501  0.5879  0.5842  1
  Y  Y4  3  -0.0000  0.0000  0.5000  1
]