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/c]
_cell_length_a [11.1429]
_cell_length_b [9.0205]
_cell_length_c [6.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cu4S3]
_chemical_formula_sum '[Li8 Cu16 S12]'
_cell_volume [545.5208]
_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  8  0.1521  0.4389  0.1893  1.0
  Cu  Cu1  8  0.1157  0.1391  0.9649  1.0
  Cu  Cu2  8  0.1387  0.2603  0.6040  1.0
  S  S3  8  0.1790  0.0885  0.3730  1.0
  S  S4  4  0.0000  0.3512  0.7500  1.0
]