data_[Pu4Ge1Se2S1]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0976]
_cell_length_b [4.1344]
_cell_length_c [7.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pu4GeSe2S]
_chemical_formula_sum '[Pu4 Ge1 Se2 S1]'
_cell_volume [198.3710]
_cell_formula_units_Z [1]
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  0.2417  0.5000  0.2389  1
  Pu  Pu1  2  0.2479  0.0000  0.7571  1
  Ge  Ge2  1  0.5000  0.5000  0.0000  1
  Se  Se3  1  0.0000  0.5000  0.5000  1
  Se  Se4  1  0.5000  0.0000  0.5000  1
  S  S5  1  0.0000  0.0000  0.0000  1
]