data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   12.08
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CuS2
_chemical_formula_sum   'Li12 Cu4 S8'
_cell_volume   341.2
_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  1  0.0  0.03  0.33  1.0
  Li  Li1  1  0.0  0.04  0.0  1.0
  Li  Li2  1  0.28  0.91  0.58  1.0
  Li  Li3  1  0.28  0.17  0.25  1.0
  Li  Li4  1  0.37  0.2  0.25  1.0
  Li  Li5  1  0.37  0.87  0.58  1.0
  Li  Li6  1  0.65  0.0  0.0  1.0
  Li  Li7  1  0.65  0.07  0.33  1.0
  Li  Li8  1  0.92  0.2  0.75  1.0
  Li  Li9  1  0.92  0.87  0.08  1.0
  Li  Li10  1  0.02  0.91  0.08  1.0
  Li  Li11  1  0.02  0.17  0.75  1.0
  Cu  Cu12  1  0.0  0.12  0.33  1.0
  Cu  Cu13  1  0.0  0.95  0.0  1.0
  Cu  Cu14  1  0.65  0.99  0.0  1.0
  Cu  Cu15  1  0.65  0.08  0.33  1.0
  S  S16  1  0.31  0.59  0.02  1.0
  S  S17  1  0.31  0.49  0.69  1.0
  S  S18  1  0.34  0.55  0.02  1.0
  S  S19  1  0.34  0.53  0.69  1.0
  S  S20  1  0.96  0.53  0.31  1.0
  S  S21  1  0.96  0.55  0.65  1.0
  S  S22  1  0.98  0.59  0.65  1.0
  S  S23  1  0.98  0.49  0.31  1.0

data_Li3CuS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.34
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CuS2
_chemical_formula_sum   'Li12 Cu4 S8'
_cell_volume   341.2
_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  1  0.0  0.67  0.97  1.0
  Li  Li1  1  0.0  1.0  0.96  1.0
  Li  Li2  1  0.08  0.25  0.8  1.0
  Li  Li3  1  0.08  0.92  0.13  1.0
  Li  Li4  1  0.35  0.67  0.93  1.0
  Li  Li5  1  0.35  1.0  1.0  1.0
  Li  Li6  1  0.63  0.42  0.13  1.0
  Li  Li7  1  0.63  0.75  0.8  1.0
  Li  Li8  1  0.72  0.42  0.09  1.0
  Li  Li9  1  0.72  0.75  0.83  1.0
  Li  Li10  1  0.98  0.25  0.83  1.0
  Li  Li11  1  0.98  0.92  0.09  1.0
  Cu  Cu12  1  0.0  0.67  0.88  1.0
  Cu  Cu13  1  0.0  1.0  0.05  1.0
  Cu  Cu14  1  0.35  0.67  0.92  1.0
  Cu  Cu15  1  0.35  1.0  0.01  1.0
  S  S16  1  0.02  0.35  0.41  1.0
  S  S17  1  0.02  0.69  0.51  1.0
  S  S18  1  0.04  0.35  0.45  1.0
  S  S19  1  0.04  0.69  0.47  1.0
  S  S20  1  0.66  0.31  0.47  1.0
  S  S21  1  0.66  0.98  0.45  1.0
  S  S22  1  0.69  0.31  0.51  1.0
  S  S23  1  0.69  0.98  0.41  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Cu Cu Cu Cu S S S S S S S S