data_[Pu4In2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.0174]
_cell_length_b [11.3919]
_cell_length_c [4.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Pu2InS4]
_chemical_formula_sum '[Pu4 In2 S8]'
_cell_volume [321.3161]
_cell_formula_units_Z [2]
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  0.0872  0.1790  0.5000  1
  In  In1  2  0.0000  0.5000  0.0000  1
  S  S2  4  0.1328  0.7133  0.0000  1
  S  S3  4  0.2469  0.4507  0.5000  1
]