data_[Nd4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5149]
_cell_length_b [7.7263]
_cell_length_c [5.4304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdNiO3]
_chemical_formula_sum '[Nd4 Ni4 O12]'
_cell_volume [231.3833]
_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
[
  Nd  Nd0  4  0.0504  0.2500  0.9887  1.0
  Ni  Ni1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.2103  0.5432  0.2123  1.0
  O  O3  4  0.0143  0.7500  0.5794  1.0
]