data_[Hf12C6N2O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6417]
_cell_length_b [9.7760]
_cell_length_c [5.6597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf6C3NO2]
_chemical_formula_sum '[Hf12 C6 N2 O4]'
_cell_volume [294.3436]
_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  0.2499  0.6615  0.7326  1.0
  Hf  Hf1  4  0.2353  0.0000  0.7392  1.0
  C  C2  4  0.0000  0.1675  0.5000  1.0
  C  C3  2  0.0000  0.5000  0.5000  1.0
  N  N4  2  0.0000  0.0000  0.0000  1.0
  O  O5  4  0.0000  0.3333  0.0000  1.0
]