data_[Pu2Sn2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3740]
_cell_length_b [3.8622]
_cell_length_c [6.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuSnS4]
_chemical_formula_sum '[Pu2 Sn2 S8]'
_cell_volume [331.4029]
_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  0.0000  0.5000  0.5000  1
  Sn  Sn1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1120  0.0000  0.4368  1
  S  S3  4  0.1129  0.5000  0.9533  1
]