data_[Hf6Ni2C2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2425]
_cell_length_b [3.2425]
_cell_length_c [18.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Hf3NiCN]
_chemical_formula_sum '[Hf6 Ni2 C2 N2]'
_cell_volume [165.5197]
_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  2  0.3333  0.6667  0.1458  1
  Hf  Hf1  2  0.3333  0.6667  0.3550  1
  Hf  Hf2  1  0.0000  0.0000  0.0000  1
  Hf  Hf3  1  0.0000  0.0000  0.5000  1
  Ni  Ni4  2  0.0000  0.0000  0.2463  1
  C  C5  2  0.3333  0.6667  0.5759  1
  N  N6  2  0.3333  0.6667  0.9298  1
]