data_[Nd18Np3S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1984]
_cell_length_b [12.1984]
_cell_length_c [11.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd6NpS12]
_chemical_formula_sum '[Nd18 Np3 S36]'
_cell_volume [1506.2514]
_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  18  0.0463  0.7781  0.6342  1
  Np  Np1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0328  0.8128  0.3966  1
  S  S3  18  0.0534  0.8564  0.8824  1
]