data_[Hf16C4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5952]
_cell_length_b [6.4900]
_cell_length_c [5.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8C2N3]
_chemical_formula_sum '[Hf16 C4 N6]'
_cell_volume [382.1669]
_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  8  0.1290  0.2443  0.6665  1.0
  Hf  Hf1  4  0.1167  0.0000  0.1766  1.0
  Hf  Hf2  4  0.1217  0.5000  0.1623  1.0
  C  C3  4  0.2414  0.5000  0.5000  1.0
  N  N4  4  0.0000  0.2490  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]