data_[Cs1Pu2Cu1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pu  1.2800  1.7500  0.9675
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6787]
_cell_length_b [9.2119]
_cell_length_c [9.4844]
_cell_angle_alpha [73.9692]
_cell_angle_beta [65.9138]
_cell_angle_gamma [80.4915]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsPu2CuI8]
_chemical_formula_sum '[Cs1 Pu2 Cu1 I8]'
_cell_volume [664.1221]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.0000  1
  Pu  Pu1  2  0.0290  0.7584  0.4688  1
  Cu  Cu2  1  0.0000  0.0000  0.0000  1
  I  I3  2  0.1793  0.1665  0.7597  1
  I  I4  2  0.1962  0.0648  0.2719  1
  I  I5  2  0.2147  0.4960  0.2931  1
  I  I6  2  0.2980  0.6929  0.6010  1
]