data_[Li6Ce4Nd2S12]
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 [C2/m]
_cell_length_a [7.0477]
_cell_length_b [12.2090]
_cell_length_c [6.6235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Ce2NdS6]
_chemical_formula_sum '[Li6 Ce4 Nd2 S12]'
_cell_volume [532.9430]
_cell_formula_units_Z [2]
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  0.1668  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Ce  Ce2  4  0.0000  0.3334  0.0000  1.0
  Nd  Nd3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2474  0.3327  0.7435  1.0
  S  S5  4  0.2487  0.0000  0.7425  1.0
]