data_[Ce8Nd4Ni4S20]
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 [3.8501]
_cell_length_b [16.7840]
_cell_length_c [11.9222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2NdNiS5]
_chemical_formula_sum '[Ce8 Nd4 Ni4 S20]'
_cell_volume [770.4096]
_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  0.1109  0.3519  1.0
  Ce  Ce1  4  0.0000  0.1142  0.6952  1.0
  Nd  Nd2  4  0.0000  0.1739  0.0295  1.0
  Ni  Ni3  4  0.0000  0.4527  0.4150  1.0
  S  S4  4  0.0000  0.0094  0.0062  1.0
  S  S5  4  0.0000  0.3015  0.7007  1.0
  S  S6  4  0.0000  0.3242  0.3564  1.0
  S  S7  4  0.0000  0.3431  0.0219  1.0
  S  S8  4  0.0000  0.4929  0.7471  1.0
]