data_[Li4Ce4Nd8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0018]
_cell_length_b [16.5975]
_cell_length_c [11.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCeNd2S5]
_chemical_formula_sum '[Li4 Ce4 Nd8 S20]'
_cell_volume [796.4975]
_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
[
  Li  Li0  4  0.0000  0.4869  0.4814  1.0
  Ce  Ce1  4  0.0000  0.1972  0.0012  1.0
  Nd  Nd2  4  0.0000  0.1097  0.6847  1.0
  Nd  Nd3  4  0.0000  0.1221  0.2983  1.0
  S  S4  4  0.0000  0.0444  0.0715  1.0
  S  S5  4  0.0000  0.2904  0.6644  1.0
  S  S6  4  0.0000  0.3086  0.3390  1.0
  S  S7  4  0.0000  0.3648  0.9991  1.0
  S  S8  4  0.0000  0.4987  0.2844  1.0
]