data_[Ce16Hf16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.5555]
_cell_length_b [10.5555]
_cell_length_c [10.5555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CeHfO4]
_chemical_formula_sum '[Ce16 Hf16 O64]'
_cell_volume [1176.0906]
_cell_formula_units_Z [16]
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
[
  Ce  Ce0  12  0.1240  0.3751  0.3741  1
  Ce  Ce1  4  0.1252  0.1252  0.1252  1
  Hf  Hf2  12  0.1223  0.1245  0.6232  1
  Hf  Hf3  4  0.1307  0.8693  0.3693  1
  O  O4  12  0.0000  0.5010  0.7587  1
  O  O5  12  0.0014  0.9966  0.2641  1
  O  O6  12  0.0109  0.7462  0.2486  1
  O  O7  12  0.0124  0.2511  0.7501  1
  O  O8  4  0.0012  0.0012  0.0012  1
  O  O9  4  0.0051  0.5051  0.9949  1
  O  O10  4  0.2482  0.7518  0.2518  1
  O  O11  4  0.2499  0.7499  0.7501  1
]