data_[Al2Ru56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.3869]
_cell_length_b [9.3869]
_cell_length_c [9.3869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [AlRu28]
_chemical_formula_sum '[Al2 Ru56]'
_cell_volume [827.1291]
_cell_formula_units_Z [2]
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
[
  Al  Al0  2  0.0000  0.0000  0.0000  1
  Ru  Ru1  24  0.0390  0.3559  0.6441  1
  Ru  Ru2  24  0.0906  0.0906  0.7170  1
  Ru  Ru3  8  0.1714  0.8286  0.8286  1
]