data_[Gd4Al40Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.1169]
_cell_length_b [10.2588]
_cell_length_c [9.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Gd(Al5Ru)2]
_chemical_formula_sum '[Gd4 Al40 Ru8]'
_cell_volume [856.9077]
_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
[
  Gd  Gd0  4  0.0000  0.1267  0.2500  1
  Al  Al1  8  0.0000  0.1574  0.6004  1
  Al  Al2  8  0.0000  0.3768  0.0489  1
  Al  Al3  8  0.1502  0.3695  0.7500  1
  Al  Al4  8  0.2223  0.3642  0.2500  1
  Al  Al5  8  0.2256  0.0000  0.0000  1
  Ru  Ru6  8  0.2500  0.2500  0.0000  1
]