data_[Li8Nb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0913]
_cell_length_b [10.8310]
_cell_length_c [6.4740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2NbS3]
_chemical_formula_sum '[Li8 Nb4 S12]'
_cell_volume [403.8147]
_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  0.1531  0.5000  1.0
  Li  Li1  2  0.0000  0.0000  0.0000  1.0
  Li  Li2  2  0.0000  0.5000  0.5000  1.0
  Nb  Nb3  4  0.0000  0.3189  0.0000  1.0
  S  S4  8  0.2460  0.3279  0.7515  1.0
  S  S5  4  0.2316  0.5000  0.2253  1.0
]