data_[Nd3Pu3P3S3]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0688]
_cell_length_b [4.0688]
_cell_length_c [19.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdPuPS]
_chemical_formula_sum '[Nd3 Pu3 P3 S3]'
_cell_volume [282.9229]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6951  1
  Pu  Pu1  3  0.0000  0.0000  0.1933  1
  P  P2  3  0.0000  0.0000  0.4480  1
  S  S3  3  0.0000  0.0000  0.9400  1
]