data_[Pr4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4668]
_cell_length_b [7.7453]
_cell_length_c [5.4854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrNiO3]
_chemical_formula_sum '[Pr4 Ni4 O12]'
_cell_volume [232.2616]
_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
[
  Pr  Pr0  4  0.0375  0.7500  0.9916  1.0
  Ni  Ni1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.2190  0.0412  0.2203  1.0
  O  O3  4  0.0103  0.2500  0.5746  1.0
]