data_[Li4Nb2S6]
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 [P-1]
_cell_length_a [6.2045]
_cell_length_b [6.2083]
_cell_length_c [6.4795]
_cell_angle_alpha [81.6710]
_cell_angle_beta [70.5929]
_cell_angle_gamma [60.5156]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2NbS3]
_chemical_formula_sum '[Li4 Nb2 S6]'
_cell_volume [204.8670]
_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  2  0.1358  0.6855  0.4966  1
  Li  Li1  1  0.0000  0.0000  0.0000  1
  Li  Li2  1  0.5000  0.0000  0.5000  1
  Nb  Nb3  2  0.3591  0.3605  0.0019  1
  S  S4  2  0.0742  0.3528  0.7711  1
  S  S5  2  0.2762  0.9973  0.2289  1
  S  S6  2  0.4248  0.6597  0.7396  1
]