data_[Pu10Ge2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9731]
_cell_length_b [8.9731]
_cell_length_c [5.6724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Pu5GeS4]
_chemical_formula_sum '[Pu10 Ge2 S8]'
_cell_volume [456.7249]
_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  8  0.1040  0.3074  0.0000  1
  Pu  Pu1  2  0.0000  0.0000  0.5000  1
  Ge  Ge2  2  0.0000  0.0000  0.0000  1
  S  S3  8  0.1028  0.3007  0.5000  1
]