data_[Pr4Y12Al8]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0116]
_cell_length_b [5.2797]
_cell_length_c [9.0087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrY3Al2]
_chemical_formula_sum '[Pr4 Y12 Al8]'
_cell_volume [670.1901]
_cell_formula_units_Z [4]
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  0.1315  0.0000  0.1855  1
  Y  Y1  4  0.0616  0.0000  0.7159  1
  Y  Y2  4  0.1179  0.5000  0.5269  1
  Y  Y3  4  0.1873  0.5000  0.9931  1
  Al  Al4  4  0.0197  0.5000  0.1559  1
  Al  Al5  4  0.2293  0.0000  0.6036  1
]