data_[Nd8Sc16]
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
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [7.9113]
_cell_length_b [7.9113]
_cell_length_c [11.2223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NdSc2]
_chemical_formula_sum '[Nd8 Sc16]'
_cell_volume [702.3918]
_cell_formula_units_Z [8]
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  8  0.0000  0.2143  0.9918  1
  Sc  Sc1  8  0.0000  0.1796  0.2842  1
  Sc  Sc2  8  0.0000  0.2981  0.7238  1
]