data_[Li4Ta4Ti2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  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 [5.9669]
_cell_length_b [10.2964]
_cell_length_c [6.6059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ta2TiS6]
_chemical_formula_sum '[Li4 Ta4 Ti2 S12]'
_cell_volume [391.1160]
_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  0.1756  0.0000  1.0
  Ta  Ta1  4  0.0000  0.3576  0.5000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2337  0.1696  0.7270  1.0
  S  S4  4  0.2431  0.0000  0.2465  1.0
]