data_[Ac12Nd20Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Nd  1.1400  1.8500  1.2765
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.6132]
_cell_length_b [14.8092]
_cell_length_c [7.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ac3Nd5Ru2]
_chemical_formula_sum '[Ac12 Nd20 Ru8]'
_cell_volume [1355.8339]
_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
[
  Ac  Ac0  8  0.2421  0.1735  0.5000  1
  Ac  Ac1  4  0.0000  0.0000  0.2500  1
  Nd  Nd2  8  0.0000  0.2693  0.2500  1
  Nd  Nd3  8  0.2141  0.4299  0.5000  1
  Nd  Nd4  4  0.0000  0.5000  0.2500  1
  Ru  Ru5  8  0.1060  0.1597  0.0000  1
]