data_[Pr8Sm6Al1]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.4773]
_cell_length_b [9.4773]
_cell_length_c [6.6191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Pr8Sm6Al]
_chemical_formula_sum '[Pr8 Sm6 Al1]'
_cell_volume [514.8726]
_cell_formula_units_Z [1]
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  6  0.0435  0.2656  0.1882  1
  Pr  Pr1  2  0.3333  0.6667  0.1397  1
  Sm  Sm2  6  0.0957  0.4475  0.6685  1
  Al  Al3  1  0.0000  0.0000  0.5000  1
]