data_[Nd24C3Se9S9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1782]
_cell_length_b [8.1782]
_cell_length_c [20.5789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd8C(SeS)3]
_chemical_formula_sum '[Nd24 C3 Se9 S9]'
_cell_volume [1191.9878]
_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  0.0282  0.5141  0.2382  1.0
  Nd  Nd1  6  0.0000  0.0000  0.2430  1.0
  Se  Se2  9  0.0000  0.5000  0.0000  1.0
  C  C3  3  -0.0000  -0.0000  0.5000  1.0
  S  S4  9  0.0000  0.5000  0.5000  1.0
]