data_[Nd3Sc6Ti3]
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
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2766]
_cell_length_b [3.2766]
_cell_length_c [31.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdSc2Ti]
_chemical_formula_sum '[Nd3 Sc6 Ti3]'
_cell_volume [296.4611]
_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  0.4992  1
  Sc  Sc1  3  0.0000  0.0000  0.7404  1
  Sc  Sc2  3  0.0000  0.0000  0.9266  1
  Ti  Ti3  3  0.0000  0.0000  0.3338  1
]