data_[Hf4O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2738]
_cell_length_b [5.2970]
_cell_length_c [6.0110]
_cell_angle_alpha [68.2765]
_cell_angle_beta [64.9722]
_cell_angle_gamma [63.1955]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf2O3]
_chemical_formula_sum '[Hf4 O6]'
_cell_volume [132.4219]
_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  0.3013  0.2985  0.0504  1
  Hf  Hf1  1  0.0000  0.0000  0.0000  1
  Hf  Hf2  1  0.5000  0.5000  0.5000  1
  O  O3  2  0.1054  0.4080  0.7494  1
  O  O4  2  0.2906  0.8687  0.2534  1
  O  O5  2  0.4019  0.7077  0.7861  1
]