data_[Nd1Sc5Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2434]
_cell_length_b [3.2434]
_cell_length_c [18.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdSc5Ru4]
_chemical_formula_sum '[Nd1 Sc5 Ru4]'
_cell_volume [191.3566]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Sc  Sc1  2  0.5000  0.5000  0.1540  1
  Sc  Sc2  2  0.5000  0.5000  0.3265  1
  Sc  Sc3  1  0.5000  0.5000  0.5000  1
  Ru  Ru4  2  0.0000  0.0000  0.2329  1
  Ru  Ru5  2  0.0000  0.0000  0.4117  1
]