data_[Nd20S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [23.6307]
_cell_length_b [5.5264]
_cell_length_c [9.9294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nd5S9]
_chemical_formula_sum '[Nd20 S36]'
_cell_volume [1283.1246]
_cell_formula_units_Z [4]
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  0.0074  0.4521  0.7352  1
  Nd  Nd1  4  0.0946  0.9616  0.4587  1
  Nd  Nd2  4  0.1049  0.9491  0.9284  1
  Nd  Nd3  4  0.1993  0.4506  0.6520  1
  Nd  Nd4  4  0.2036  0.4358  0.1321  1
  S  S5  4  0.0237  0.9510  0.6789  1
  S  S6  4  0.0763  0.4578  0.5131  1
  S  S7  4  0.0873  0.2014  0.1735  1
  S  S8  4  0.1249  0.4514  0.8747  1
  S  S9  4  0.1776  0.9517  0.7140  1
  S  S10  4  0.1887  0.6978  0.3758  1
  S  S11  4  0.1947  0.2019  0.3882  1
  S  S12  4  0.2204  0.9371  0.0778  1
  S  S13  2  0.0000  0.2014  0.0000  1
  S  S14  2  0.0000  0.7001  0.0000  1
]