data_[Nd4Al4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.6053]
_cell_length_b [7.7610]
_cell_length_c [5.7562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NdAlRu]
_chemical_formula_sum '[Nd4 Al4 Ru4]'
_cell_volume [250.4096]
_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
[
  Nd  Nd0  4  0.3588  0.5950  0.2500  1.0
  Al  Al1  4  0.1058  0.2500  0.0000  1.0
  Ru  Ru2  4  0.1346  0.5194  0.7500  1.0
]