data_[Pu4Ge1P1S2]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9493]
_cell_length_b [4.0371]
_cell_length_c [7.0236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pu4GePS2]
_chemical_formula_sum '[Pu4 Ge1 P1 S2]'
_cell_volume [185.6454]
_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  0.2525  0.0000  0.7453  1
  Pu  Pu1  2  0.2576  0.5000  0.2586  1
  Ge  Ge2  1  0.0000  0.0000  0.0000  1
  P  P3  1  0.0000  0.5000  0.5000  1
  S  S4  1  0.5000  0.0000  0.5000  1
  S  S5  1  0.5000  0.5000  0.0000  1
]