data_[Nd10Pu2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [7.0072]
_cell_length_b [12.1577]
_cell_length_c [7.0277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5PuS6]
_chemical_formula_sum '[Nd10 Pu2 S12]'
_cell_volume [564.4924]
_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
[
  Nd  Nd0  4  0.0000  0.1698  0.5000  1
  Nd  Nd1  4  0.0000  0.3326  0.0000  1
  Nd  Nd2  2  0.0000  0.5000  0.5000  1
  Pu  Pu3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2459  0.1636  0.2462  1
  S  S5  4  0.2448  0.0000  0.7520  1
]