data_[Li4Ce8Nd4S20]
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 [4.0102]
_cell_length_b [16.5922]
_cell_length_c [11.9778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiCe2NdS5]
_chemical_formula_sum '[Li4 Ce8 Nd4 S20]'
_cell_volume [796.9855]
_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  0.4886  0.4829  1.0
  Ce  Ce1  4  0.0000  0.1099  0.6829  1.0
  Ce  Ce2  4  0.0000  0.1220  0.2974  1.0
  Nd  Nd3  4  0.0000  0.1963  0.9998  1.0
  S  S4  4  0.0000  0.0418  0.0738  1.0
  S  S5  4  0.0000  0.2915  0.6655  1.0
  S  S6  4  0.0000  0.3093  0.3369  1.0
  S  S7  4  0.0000  0.3640  0.9998  1.0
  S  S8  4  0.0000  0.4993  0.2848  1.0
]