data_[La20Al8Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [9.9747]
_cell_length_b [9.9747]
_cell_length_c [9.9747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [La5Al2Ru3]
_chemical_formula_sum '[La20 Al8 Ru12]'
_cell_volume [992.4166]
_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
[
  La  La0  12  0.0000  0.2500  0.8101  1.0
  La  La1  8  0.1444  0.1444  0.1444  1.0
  Al  Al2  8  0.0433  0.4567  0.5433  1.0
  Ru  Ru3  12  0.0000  0.2500  0.3828  1.0
]