data_[Pu2Cu2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [5.0627]
_cell_length_b [4.9033]
_cell_length_c [6.1603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [PuCuO4]
_chemical_formula_sum '[Pu2 Cu2 O8]'
_cell_volume [152.9227]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.1412  1
  Cu  Cu1  2  0.5000  0.0000  0.8394  1
  O  O2  4  0.1858  0.7246  0.3792  1
  O  O3  4  0.2992  0.2292  0.1305  1
]