data_[Hf6Ti4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  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 [10.2416]
_cell_length_b [3.1164]
_cell_length_c [7.6264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3(TiN2)2]
_chemical_formula_sum '[Hf6 Ti4 N8]'
_cell_volume [231.3063]
_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  0.1217  0.5000  0.3640  1
  Hf  Hf1  2  0.0000  0.0000  0.0000  1
  Ti  Ti2  4  0.1807  0.5000  0.8220  1
  N  N3  4  0.0305  0.0000  0.7209  1
  N  N4  4  0.1613  0.5000  0.0969  1
]