data_[Pu4I4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8547]
_cell_length_b [4.2151]
_cell_length_c [7.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuICl]
_chemical_formula_sum '[Pu4 I4 Cl4]'
_cell_volume [451.5328]
_cell_formula_units_Z [4]
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  4  0.2487  0.0000  0.2582  1
  I  I1  4  0.1153  0.0000  0.8126  1
  Cl  Cl2  4  0.1481  0.5000  0.3356  1
]