data_[Hf8C1N6]
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 [P-3]
_cell_length_a [8.4086]
_cell_length_b [8.4086]
_cell_length_c [3.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Hf8CN6]
_chemical_formula_sum '[Hf8 C1 N6]'
_cell_volume [197.7659]
_cell_formula_units_Z [1]
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  6  0.0334  0.6950  0.2601  1
  Hf  Hf1  2  0.3333  0.6667  0.7528  1
  C  C2  1  0.0000  0.0000  0.5000  1
  N  N3  6  0.1377  0.4829  0.2489  1
]