data_[Li8Cu16S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5619]
_cell_length_b [3.7778]
_cell_length_c [9.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cu4S3]
_chemical_formula_sum '[Li8 Cu16 S12]'
_cell_volume [551.4713]
_cell_formula_units_Z [4]
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  0.1750  0.5000  0.4157  1.0
  Li  Li1  4  0.2256  0.0000  0.8588  1.0
  Cu  Cu2  4  0.0411  0.0000  0.4047  1.0
  Cu  Cu3  4  0.0442  0.0000  0.1371  1.0
  Cu  Cu4  4  0.0860  0.5000  0.9694  1.0
  Cu  Cu5  4  0.0871  0.5000  0.6142  1.0
  S  S6  4  0.0110  0.5000  0.2575  1.0
  S  S7  4  0.1671  0.0000  0.0648  1.0
  S  S8  4  0.1705  0.0000  0.5932  1.0
]