data_[Hf16C4N4]
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 [I4_1md]
_cell_length_a [7.6167]
_cell_length_b [7.6167]
_cell_length_c [6.6089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [Hf4CN]
_chemical_formula_sum '[Hf16 C4 N4]'
_cell_volume [383.4030]
_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  0.0000  0.2959  0.5028  1.0
  Hf  Hf1  8  0.0000  0.2975  0.9973  1.0
  C  C2  4  0.0000  0.0000  0.0035  1.0
  N  N3  4  0.0000  0.0000  0.4963  1.0
]