data_[Hf2Sc4Ti6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3686]
_cell_length_b [9.2949]
_cell_length_c [5.3699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfSc2(TiN2)3]
_chemical_formula_sum '[Hf2 Sc4 Ti6 N12]'
_cell_volume [252.7168]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  4  0.0000  0.3333  0.0000  1.0
  Ti  Ti2  4  0.0000  0.1699  0.5000  1.0
  Ti  Ti3  2  0.0000  0.5000  0.5000  1.0
  N  N4  8  0.2471  0.3339  0.7395  1.0
  N  N5  4  0.2445  0.0000  0.7382  1.0
]