data_[Hf8Ti4N8]
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 [Pnma]
_cell_length_a [6.1660]
_cell_length_b [4.6104]
_cell_length_c [9.2141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hf2TiN2]
_chemical_formula_sum '[Hf8 Ti4 N8]'
_cell_volume [261.9387]
_cell_formula_units_Z [4]
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  0.0714  0.7500  0.2720  1.0
  Hf  Hf1  4  0.1544  0.7500  0.9288  1.0
  Ti  Ti2  4  0.1695  0.7500  0.6050  1.0
  N  N3  4  0.0875  0.2500  0.2556  1.0
  N  N4  4  0.1390  0.2500  0.9220  1.0
]