data_[Hf8Ti16Fe12N12]
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
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9699]
_cell_length_b [5.1707]
_cell_length_c [13.2191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2Ti4(FeN)3]
_chemical_formula_sum '[Hf8 Ti16 Fe12 N12]'
_cell_volume [597.6603]
_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  8  0.0442  0.4169  0.3813  1
  Ti  Ti1  8  0.1116  0.0858  0.5880  1
  Ti  Ti2  8  0.2228  0.0832  0.9120  1
  Fe  Fe3  8  0.2454  0.3373  0.7502  1
  Fe  Fe4  4  0.0000  0.0735  0.7500  1
  N  N5  8  0.0810  0.2572  1.0000  1
  N  N6  4  0.2500  0.2500  0.5000  1
]