data_[Hf2C1O1]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2747]
_cell_length_b [3.2747]
_cell_length_c [5.8422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Hf2CO]
_chemical_formula_sum '[Hf2 C1 O1]'
_cell_volume [54.2568]
_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  1  0.3333  0.6667  0.4093  1.0
  Hf  Hf1  1  0.6667  0.3333  0.9685  1.0
  C  C2  1  0.0000  0.0000  0.1966  1.0
  O  O3  1  0.6667  0.3333  0.6172  1.0
]