data_[Pu5Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.7423]
_cell_length_b [10.7423]
_cell_length_c [19.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Pu5Cl12]
_chemical_formula_sum '[Pu5 Cl12]'
_cell_volume [1918.9591]
_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  3  0.0000  0.7457  0.5025  1
  Pu  Pu1  2  0.3333  0.6667  0.4934  1
  Cl  Cl2  6  0.1971  0.4219  0.5790  1
  Cl  Cl3  3  0.0000  0.5190  0.4520  1
  Cl  Cl4  2  0.3333  0.6667  0.3602  1
  Cl  Cl5  1  0.0000  0.0000  0.4551  1
]