data_[Pr1Sc5Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3866]
_cell_length_b [3.3866]
_cell_length_c [18.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrSc5Al4]
_chemical_formula_sum '[Pr1 Sc5 Al4]'
_cell_volume [213.9542]
_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  1  0.0000  0.0000  0.0000  1
  Sc  Sc1  2  0.5000  0.5000  0.1370  1
  Sc  Sc2  2  0.5000  0.5000  0.3201  1
  Sc  Sc3  1  0.5000  0.5000  0.5000  1
  Al  Al4  2  0.0000  0.0000  0.2280  1
  Al  Al5  2  0.0000  0.0000  0.4099  1
]