data_[Ce4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7197]
_cell_length_b [7.6710]
_cell_length_c [5.3193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeNiO3]
_chemical_formula_sum '[Ce4 Ni4 O12]'
_cell_volume [233.3891]
_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
[
  Ce  Ce0  4  0.0766  0.7500  0.5241  1
  Ni  Ni1  4  0.0000  0.0000  0.0000  1
  O  O2  8  0.1879  0.0643  0.3179  1
  O  O3  4  0.0475  0.2500  0.8728  1
]