data_[Na2Sm4Pu6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sm  1.1700  1.8500  1.2290
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3954]
_cell_length_b [3.9894]
_cell_length_c [7.9957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaSm2(PuS2)3]
_chemical_formula_sum '[Na2 Sm4 Pu6 S12]'
_cell_volume [540.6802]
_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  2  0.0000  0.5000  0.0000  1
  Sm  Sm1  4  0.1671  0.0000  0.3345  1
  Pu  Pu2  4  0.1653  0.0000  0.8338  1
  Pu  Pu3  2  0.0000  0.5000  0.5000  1
  S  S4  4  0.0001  0.0000  0.7431  1
  S  S5  4  0.1649  0.5000  0.5871  1
  S  S6  4  0.1686  0.5000  0.0821  1
]