data_[Al3Ru36]
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 [R-3m]
_cell_length_a [5.0256]
_cell_length_b [5.0256]
_cell_length_c [25.7691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AlRu12]
_chemical_formula_sum '[Al3 Ru36]'
_cell_volume [563.6349]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Ru  Ru1  18  0.0057  0.5028  0.4127  1
  Ru  Ru2  6  0.0000  0.0000  0.1649  1
  Ru  Ru3  6  0.0000  0.0000  0.3510  1
  Ru  Ru4  6  0.0000  0.0000  0.4544  1
]