data_[Hf6Ta2Ti4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  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 [5.4478]
_cell_length_b [9.4268]
_cell_length_c [5.4026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3Ta(TiN3)2]
_chemical_formula_sum '[Hf6 Ta2 Ti4 N12]'
_cell_volume [261.2483]
_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  0.0000  0.1681  0.5000  1.0
  Hf  Hf1  2  0.0000  0.5000  0.5000  1.0
  Ta  Ta2  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti3  4  0.0000  0.3340  0.0000  1.0
  N  N4  8  0.2495  0.1681  0.2436  1.0
  N  N5  4  0.2460  0.5000  0.2454  1.0
]