data_[Nd3Ho36Sc21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ho  1.2300  1.7500  1.0410
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [16.1022]
_cell_length_b [16.1022]
_cell_length_c [7.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdHo12Sc7]
_chemical_formula_sum '[Nd3 Ho36 Sc21]'
_cell_volume [1788.9260]
_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  3  0.0000  0.0000  0.0000  1
  Ho  Ho1  18  0.0000  0.2828  0.0000  1
  Ho  Ho2  18  0.1106  0.2211  0.3121  1
  Sc  Sc3  18  0.1096  0.5548  0.3964  1
  Sc  Sc4  3  0.0000  0.0000  0.5000  1
]