data_[Nd3Tm9Sc9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.3748]
_cell_length_b [10.3748]
_cell_length_c [6.6981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nd(TmSc)3]
_chemical_formula_sum '[Nd3 Tm9 Sc9]'
_cell_volume [624.3715]
_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  0.5085  1
  Tm  Tm1  9  0.0575  0.5288  0.5055  1
  Sc  Sc2  9  0.0225  0.5113  0.9834  1
]