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]
_cell_length_a [14.7939]
_cell_length_b [3.7966]
_cell_length_c [10.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Cu4S3]
_chemical_formula_sum '[Li8 Cu16 S12]'
_cell_volume [533.6131]
_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  0.1633  0.0071  0.3472  1
  Li  Li1  4  0.1932  0.4937  0.8545  1
  Cu  Cu2  4  0.0168  0.4930  0.3821  1
  Cu  Cu3  4  0.0305  0.4996  0.1335  1
  Cu  Cu4  4  0.1008  0.9995  0.0115  1
  Cu  Cu5  4  0.1035  0.9953  0.6009  1
  S  S6  4  0.0291  0.9930  0.7732  1
  S  S7  4  0.1630  0.4956  0.5420  1
  S  S8  4  0.1825  0.4992  0.1192  1
]