data_[Li4Ti6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9463]
_cell_length_b [10.2997]
_cell_length_c [6.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2(TiS2)3]
_chemical_formula_sum '[Li4 Ti6 S12]'
_cell_volume [381.5582]
_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  0.1666  0.5000  1
  Ti  Ti1  4  0.0000  0.3334  0.0000  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
  S  S3  8  0.2445  0.8334  0.2332  1
  S  S4  4  0.2441  0.5000  0.2331  1
]