data_[Pu4Se4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.4149]
_cell_length_b [10.7002]
_cell_length_c [8.1491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PuSeCl3]
_chemical_formula_sum '[Pu4 Se4 Cl12]'
_cell_volume [733.7542]
_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  0.0000  0.4899  0.2500  1
  Se  Se1  4  0.0000  0.2689  0.7500  1
  Cl  Cl2  8  0.2103  0.5000  0.0000  1
  Cl  Cl3  4  0.0000  0.2573  0.2500  1
]