data_[Nd2Pu2Cu4S8]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.5780]
_cell_length_b [6.6130]
_cell_length_c [7.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [NdPu(CuS2)2]
_chemical_formula_sum '[Nd2 Pu2 Cu4 S8]'
_cell_volume [319.5259]
_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  2  0.0000  0.0000  0.5000  1
  Pu  Pu1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  4  0.0000  0.5000  0.3098  1
  S  S3  8  0.2414  0.2615  0.7254  1
]