data_[Nd36Er21Sc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.1577]
_cell_length_b [15.1577]
_cell_length_c [10.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12Er7Sc]
_chemical_formula_sum '[Nd36 Er21 Sc3]'
_cell_volume [2011.6753]
_cell_formula_units_Z [3]
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  18  0.0429  0.1949  0.2522  1
  Nd  Nd1  18  0.0434  0.2512  0.5741  1
  Er  Er2  18  0.0674  0.2413  0.9271  1
  Er  Er3  3  0.0000  0.0000  0.5000  1
  Sc  Sc4  3  0.0000  0.0000  0.0000  1
]