data_[Nd12Al12Ru8]
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 [Pnma]
_cell_length_a [7.7795]
_cell_length_b [15.4790]
_cell_length_c [5.9918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3Al3Ru2]
_chemical_formula_sum '[Nd12 Al12 Ru8]'
_cell_volume [721.5229]
_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  8  0.0345  0.6067  0.6019  1
  Nd  Nd1  4  0.1744  0.7500  0.1223  1
  Al  Al2  8  0.1549  0.5349  0.0919  1
  Al  Al3  4  0.1722  0.2500  0.1063  1
  Ru  Ru4  8  0.1391  0.1049  0.8661  1
]