data_[Li2Nb4S12]
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 [12.6746]
_cell_length_b [4.6647]
_cell_length_c [8.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(NbS3)2]
_chemical_formula_sum '[Li2 Nb4 S12]'
_cell_volume [387.9704]
_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  0.0000  0.5000  0.5000  1
  Nb  Nb1  4  0.0765  0.0000  0.9150  1
  S  S2  4  0.0657  0.0000  0.4676  1
  S  S3  4  0.1577  0.5000  0.9488  1
  S  S4  4  0.1670  0.0000  0.2540  1
]