data_Li2CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91
_cell_length_b   7.91
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuS2
_chemical_formula_sum   'Li8 Cu4 S8'
_cell_volume   365.01
_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  0.02  0.02  0.92  1.0
  Li  Li1  1  0.89  0.02  0.92  1.0
  Li  Li2  1  0.02  0.89  0.92  1.0
  Li  Li3  1  0.89  0.89  0.92  1.0
  Li  Li4  1  0.97  0.97  0.0  1.0
  Li  Li5  1  0.93  0.97  0.0  1.0
  Li  Li6  1  0.97  0.93  0.0  1.0
  Li  Li7  1  0.93  0.93  0.0  1.0
  Cu  Cu8  1  0.0  0.95  0.04  1.0
  Cu  Cu9  1  0.0  0.95  0.96  1.0
  Cu  Cu10  1  0.95  0.0  0.8  1.0
  Cu  Cu11  1  0.95  0.0  0.88  1.0
  S  S12  1  0.0  0.17  0.51  1.0
  S  S13  1  0.12  0.95  0.43  1.0
  S  S14  1  0.78  0.95  0.43  1.0
  S  S15  1  0.0  0.74  0.51  1.0
  S  S16  1  0.95  0.12  0.41  1.0
  S  S17  1  0.17  0.0  0.33  1.0
  S  S18  1  0.74  0.0  0.33  1.0
  S  S19  1  0.95  0.78  0.41  1.0

data_Li2CuS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.84
_cell_length_b   7.91
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuS2
_chemical_formula_sum   'Li8 Cu4 S8'
_cell_volume   365.01
_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  0.93  0.93  1.0
  Li  Li1  1  0.0  0.93  0.97  1.0
  Li  Li2  1  0.0  0.97  0.93  1.0
  Li  Li3  1  0.0  0.97  0.97  1.0
  Li  Li4  1  0.92  0.02  0.02  1.0
  Li  Li5  1  0.92  0.02  0.89  1.0
  Li  Li6  1  0.92  0.89  0.02  1.0
  Li  Li7  1  0.92  0.89  0.89  1.0
  Cu  Cu8  1  0.04  0.0  0.95  1.0
  Cu  Cu9  1  0.8  0.95  0.0  1.0
  Cu  Cu10  1  0.88  0.95  0.0  1.0
  Cu  Cu11  1  0.96  0.0  0.95  1.0
  S  S12  1  0.33  0.17  0.0  1.0
  S  S13  1  0.33  0.74  0.0  1.0
  S  S14  1  0.41  0.95  0.12  1.0
  S  S15  1  0.41  0.95  0.78  1.0
  S  S16  1  0.43  0.12  0.95  1.0
  S  S17  1  0.43  0.78  0.95  1.0
  S  S18  1  0.51  0.0  0.17  1.0
  S  S19  1  0.51  0.0  0.74  1.0

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