data_[Nd4Ni8O16]
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 [Cmce]
_cell_length_a [6.0307]
_cell_length_b [11.5439]
_cell_length_c [5.5779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Nd(NiO2)2]
_chemical_formula_sum '[Nd4 Ni8 O16]'
_cell_volume [388.3207]
_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  0.0000  0.0000  0.0000  1
  Ni  Ni1  8  0.0000  0.1879  0.5933  1
  O  O2  8  0.0000  0.1666  0.2569  1
  O  O3  8  0.2500  0.1034  0.7500  1
]