data_[Pu1V1O3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.3763]
_cell_length_b [4.3763]
_cell_length_c [4.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [PuVO3]
_chemical_formula_sum '[Pu1 V1 O3]'
_cell_volume [82.2570]
_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  1  0.0000  0.0000  0.5861  1
  V  V1  1  0.5000  0.5000  0.8092  1
  O  O2  2  0.0000  0.5000  0.7026  1
  O  O3  1  0.0000  0.0000  0.0994  1
]