data_[Pu6Np2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8835]
_cell_length_b [3.9660]
_cell_length_c [11.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pu3NpS6]
_chemical_formula_sum '[Pu6 Np2 S12]'
_cell_volume [467.5464]
_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  2  0.1591  0.2500  0.0820  1
  Pu  Pu1  2  0.3215  0.7500  0.4985  1
  Pu  Pu2  2  0.4283  0.2500  0.8347  1
  Np  Np3  2  0.0467  0.2500  0.6901  1
  S  S4  2  0.0851  0.7500  0.9025  1
  S  S5  2  0.1115  0.2500  0.4590  1
  S  S6  2  0.1861  0.7500  0.2474  1
  S  S7  2  0.2520  0.7500  0.7235  1
  S  S8  2  0.4023  0.2500  0.0655  1
  S  S9  2  0.4826  0.2500  0.6152  1
]