data_[Hf4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9778]
_cell_length_b [5.3384]
_cell_length_c [9.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfNiO3]
_chemical_formula_sum '[Hf4 Ni4 O12]'
_cell_volume [216.2532]
_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  4  0.2069  0.5757  0.7484  1
  Ni  Ni1  2  0.0000  0.0000  0.5000  1
  Ni  Ni2  2  0.5000  0.0000  0.0000  1
  O  O3  4  0.1009  0.6933  0.4124  1
  O  O4  4  0.2181  0.1903  0.4108  1
  O  O5  4  0.4243  0.5802  0.2556  1
]