data_[Na4Pu2Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pu  1.2800  1.7500  0.9675
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5909]
_cell_length_b [11.4782]
_cell_length_c [7.0879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Pu(ScS3)2]
_chemical_formula_sum '[Na4 Pu2 Sc4 S12]'
_cell_volume [509.8919]
_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
[
  Na  Na0  4  0.0000  0.1662  0.0000  1
  Pu  Pu1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  4  0.0000  0.3333  0.5000  1
  S  S3  8  0.2392  0.1716  0.7135  1
  S  S4  4  0.2316  0.5000  0.7138  1
]