data_[Li4Nd8Er4S20]
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
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9749]
_cell_length_b [16.4702]
_cell_length_c [11.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNd2ErS5]
_chemical_formula_sum '[Li4 Nd8 Er4 S20]'
_cell_volume [777.7547]
_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  0.4853  0.4812  1.0
  Nd  Nd1  4  0.0000  0.1079  0.6854  1.0
  Nd  Nd2  4  0.0000  0.1248  0.2973  1.0
  Er  Er3  4  0.0000  0.1978  0.0027  1.0
  S  S4  4  0.0000  0.0477  0.0697  1.0
  S  S5  4  0.0000  0.2864  0.6592  1.0
  S  S6  4  0.0000  0.3076  0.3464  1.0
  S  S7  4  0.0000  0.3625  0.9985  1.0
  S  S8  4  0.0000  0.4997  0.2836  1.0
]