data_[Pu4Sc4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8481]
_cell_length_b [4.1277]
_cell_length_c [11.9838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuScI]
_chemical_formula_sum '[Pu4 Sc4 I4]'
_cell_volume [338.6485]
_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  0.1687  0.5000  0.5043  1
  Sc  Sc1  4  0.0098  0.0000  0.6812  1
  I  I2  4  0.1814  0.5000  0.8377  1
]