data_[Nd2Pu1Ni1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pu  1.2800  1.7500  0.9675
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3147]
_cell_length_b [5.3057]
_cell_length_c [7.5468]
_cell_angle_alpha [80.3335]
_cell_angle_beta [85.6336]
_cell_angle_gamma [80.0817]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd2PuNiO8]
_chemical_formula_sum '[Nd2 Pu1 Ni1 O8]'
_cell_volume [167.5686]
_cell_formula_units_Z [1]
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  2  0.4630  0.4400  0.2689  1
  Pu  Pu1  1  0.0000  0.0000  0.0000  1
  Ni  Ni2  1  0.0000  0.0000  0.5000  1
  O  O3  2  0.0371  0.1809  0.2596  1
  O  O4  2  0.0952  0.2798  0.8241  1
  O  O5  2  0.3287  0.7508  0.4591  1
  O  O6  2  0.4099  0.7769  0.9905  1
]