data_[Pu2Mg1Ni1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Mg  1.3100  1.5000  0.8600
  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 [5.4215]
_cell_length_b [5.7076]
_cell_length_c [5.7405]
_cell_angle_alpha [61.3971]
_cell_angle_beta [84.1301]
_cell_angle_gamma [65.7145]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pu2MgNiO6]
_chemical_formula_sum '[Pu2 Mg1 Ni1 O6]'
_cell_volume [141.1567]
_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
[
  Pu  Pu0  2  0.4097  0.3787  0.8158  1
  Mg  Mg1  1  0.5000  0.0000  0.5000  1
  Ni  Ni2  1  0.0000  0.0000  0.0000  1
  O  O3  2  0.2695  0.0594  0.1427  1
  O  O4  2  0.2892  0.8079  0.8336  1
  O  O5  2  0.3215  0.4242  0.4308  1
]