data_[Li4Nd8Al4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8747]
_cell_length_b [16.8955]
_cell_length_c [11.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNd2AlS5]
_chemical_formula_sum '[Li4 Nd8 Al4 S20]'
_cell_volume [742.5859]
_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  0.2148  0.0190  1.0
  Nd  Nd1  4  0.0000  0.1220  0.6831  1.0
  Nd  Nd2  4  0.0000  0.1319  0.3047  1.0
  Al  Al3  4  0.0000  0.4301  0.4550  1.0
  S  S4  4  0.0000  0.0446  0.0577  1.0
  S  S5  4  0.0000  0.2937  0.6655  1.0
  S  S6  4  0.0000  0.3140  0.3563  1.0
  S  S7  4  0.0000  0.3580  0.0002  1.0
  S  S8  4  0.0000  0.4983  0.2825  1.0
]