data_[Nd2Sc4Al12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2935]
_cell_length_b [7.0685]
_cell_length_c [12.9940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nd(ScAl3)2]
_chemical_formula_sum '[Nd2 Sc4 Al12]'
_cell_volume [394.3492]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.5000  0.1204  1
  Al  Al2  8  0.0000  0.3014  0.3100  1
  Al  Al3  4  0.0000  0.1796  0.5000  1
]