data_[Li6Sn8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7014]
_cell_length_b [11.0164]
_cell_length_c [7.5461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3(SnS2)4]
_chemical_formula_sum '[Li6 Sn8 S16]'
_cell_volume [636.5538]
_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  0.2500  0.2500  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn2  4  0.2500  0.2500  0.0000  1.0
  Sn  Sn3  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn4  2  0.0000  0.0000  0.5000  1.0
  S  S5  4  0.0000  0.2381  0.0000  1.0
  S  S6  4  0.0000  0.2459  0.5000  1.0
  S  S7  4  0.2300  0.0000  0.4699  1.0
  S  S8  4  0.2494  0.0000  0.0048  1.0
]