data_[Pr4Al4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2245]
_cell_length_b [4.1007]
_cell_length_c [8.3763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAlRu]
_chemical_formula_sum '[Pr4 Al4 Ru4]'
_cell_volume [248.1527]
_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  0.0312  0.2500  0.6820  1.0
  Al  Al1  4  0.1343  0.2500  0.0556  1.0
  Ru  Ru2  4  0.2240  0.7500  0.8797  1.0
]