data_[Nd9Sc27]
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 [R-3m]
_cell_length_a [6.7780]
_cell_length_b [6.7780]
_cell_length_c [24.3825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdSc3]
_chemical_formula_sum '[Nd9 Sc27]'
_cell_volume [970.0757]
_cell_formula_units_Z [9]
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  6  0.0000  0.0000  0.2206  1.0
  Nd  Nd1  3  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  18  0.0083  0.5041  0.2223  1.0
  Sc  Sc3  9  0.0000  0.5000  0.0000  1.0
]