data_[Pu2Bi6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.5679]
_cell_length_b [4.0037]
_cell_length_c [11.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pu(BiS2)3]
_chemical_formula_sum '[Pu2 Bi6 S12]'
_cell_volume [519.1953]
_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  0.3197  0.7500  0.9624  1
  Bi  Bi1  2  0.0895  0.2500  0.1524  1
  Bi  Bi2  2  0.1639  0.7500  0.5738  1
  Bi  Bi3  2  0.4834  0.2500  0.6921  1
  S  S4  2  0.0906  0.2500  0.4139  1
  S  S5  2  0.1179  0.2500  0.9332  1
  S  S6  2  0.2487  0.7500  0.1890  1
  S  S7  2  0.2844  0.2500  0.7674  1
  S  S8  2  0.3848  0.7500  0.5338  1
  S  S9  2  0.4591  0.2500  0.1058  1
]