data_[Li4Nd4Sm8S20]
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
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9919]
_cell_length_b [16.6032]
_cell_length_c [11.9685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNdSm2S5]
_chemical_formula_sum '[Li4 Nd4 Sm8 S20]'
_cell_volume [793.2521]
_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  0.4885  0.4843  1.0
  Nd  Nd1  4  0.0000  0.1963  0.9991  1.0
  Sm  Sm2  4  0.0000  0.1090  0.6837  1.0
  Sm  Sm3  4  0.0000  0.1207  0.2954  1.0
  S  S4  4  0.0000  0.0427  0.0752  1.0
  S  S5  4  0.0000  0.2903  0.6655  1.0
  S  S6  4  0.0000  0.3088  0.3345  1.0
  S  S7  4  0.0000  0.3650  0.0003  1.0
  S  S8  4  0.0000  0.4982  0.2860  1.0
]