data_[La2Nd20Sc8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [12.2610]
_cell_length_b [12.2610]
_cell_length_c [6.9984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [La(Nd5Sc2)2]
_chemical_formula_sum '[La2 Nd20 Sc8]'
_cell_volume [1052.0789]
_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
[
  La  La0  2  0.0000  0.0000  0.0000  1
  Nd  Nd1  16  0.1214  0.2765  0.2388  1
  Nd  Nd2  4  0.0000  0.5000  0.2500  1
  Sc  Sc3  8  0.0688  0.8208  0.5000  1
]