data_[Hf4Sc6Ti2N12]
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 [13.8424]
_cell_length_b [3.1661]
_cell_length_c [6.3409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Sc3TiN6]
_chemical_formula_sum '[Hf4 Sc6 Ti2 N12]'
_cell_volume [270.1030]
_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  4  0.1636  0.0000  0.3273  1
  Sc  Sc1  4  0.1638  0.0000  0.8350  1
  Sc  Sc2  2  0.0000  0.5000  0.5000  1
  Ti  Ti3  2  0.0000  0.5000  0.0000  1
  N  N4  4  0.0008  0.0000  0.2437  1
  N  N5  4  0.1639  0.5000  0.0845  1
  N  N6  4  0.1678  0.5000  0.5792  1
]