data_[Ce4Nd8Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8579]
_cell_length_b [16.6642]
_cell_length_c [12.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CeNd2NiS5]
_chemical_formula_sum '[Ce4 Nd8 Ni4 S20]'
_cell_volume [773.7046]
_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
[
  Ce  Ce0  4  0.0000  0.1744  0.0268  1.0
  Nd  Nd1  4  0.0000  0.1127  0.3504  1.0
  Nd  Nd2  4  0.0000  0.1154  0.6938  1.0
  Ni  Ni3  4  0.0000  0.4485  0.4201  1.0
  S  S4  4  0.0000  0.0145  0.0075  1.0
  S  S5  4  0.0000  0.3015  0.6940  1.0
  S  S6  4  0.0000  0.3200  0.3603  1.0
  S  S7  4  0.0000  0.3421  0.0202  1.0
  S  S8  4  0.0000  0.4947  0.7509  1.0
]