data_Li3AsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   6.64
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3AsS3
_chemical_formula_sum   'Li12 As4 S12'
_cell_volume   522.85
_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  Li4  1  0.0  0.78  0.09  1.0
  Li  Li5  1  0.99  0.55  0.09  1.0
  Li  Li6  1  0.48  0.32  0.73  1.0
  Li  Li7  1  0.49  1.0  0.73  1.0
  Li  Li8  1  0.64  0.29  0.06  1.0
  Li  Li9  1  0.63  0.67  0.06  1.0
  Li  Li10  1  0.03  0.1  1.0  1.0
  Li  Li11  1  0.02  0.87  1.0  1.0
  Li  Li12  1  0.53  0.64  0.64  1.0
  Li  Li13  1  0.54  0.32  0.64  1.0
  Li  Li14  1  0.39  0.97  0.97  1.0
  Li  Li15  1  0.38  0.35  0.97  1.0
  As  As0  1  0.04  0.96  0.81  1.0
  As  As1  1  0.03  1.0  0.81  1.0
  As  As2  1  0.99  0.64  0.9  1.0
  As  As3  1  0.98  0.68  0.9  1.0
  S  S16  1  0.68  0.95  0.1  1.0
  S  S17  1  0.69  0.37  0.1  1.0
  S  S18  1  0.53  0.77  0.84  1.0
  S  S19  1  0.53  0.19  0.84  1.0
  S  S20  1  0.27  0.38  0.18  1.0
  S  S21  1  0.28  0.94  0.18  1.0
  S  S22  1  0.33  0.27  0.01  1.0
  S  S23  1  0.34  0.69  0.01  1.0
  S  S24  1  0.48  0.45  0.75  1.0
  S  S25  1  0.49  0.87  0.75  1.0
  S  S26  1  0.74  0.7  0.09  1.0
  S  S27  1  0.75  0.26  0.09  1.0

data_Li3AsS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.64
_cell_length_b   8.02
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3AsS3
_chemical_formula_sum   'Li12 As4 S12'
_cell_volume   522.85
_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  0.51  0.27  1.0
  Li  Li1  1  0.03  0.61  0.03  1.0
  Li  Li2  1  0.13  0.98  0.0  1.0
  Li  Li3  1  0.22  1.0  0.91  1.0
  Li  Li4  1  0.33  0.37  0.94  1.0
  Li  Li5  1  0.36  0.47  0.36  1.0
  Li  Li6  1  0.45  0.01  0.91  1.0
  Li  Li7  1  0.65  0.62  0.03  1.0
  Li  Li8  1  0.68  0.52  0.27  1.0
  Li  Li9  1  0.68  0.46  0.36  1.0
  Li  Li10  1  0.71  0.36  0.94  1.0
  Li  Li11  1  0.9  0.97  0.0  1.0
  As  As12  1  0.0  0.97  0.19  1.0
  As  As13  1  0.04  0.96  0.19  1.0
  As  As14  1  0.32  0.02  0.1  1.0
  As  As15  1  0.36  0.01  0.1  1.0
  S  S16  1  0.05  0.32  0.9  1.0
  S  S17  1  0.06  0.72  0.82  1.0
  S  S18  1  0.13  0.51  0.25  1.0
  S  S19  1  0.23  0.47  0.16  1.0
  S  S20  1  0.3  0.26  0.91  1.0
  S  S21  1  0.31  0.66  0.99  1.0
  S  S22  1  0.55  0.52  0.25  1.0
  S  S23  1  0.62  0.73  0.82  1.0
  S  S24  1  0.63  0.31  0.9  1.0
  S  S25  1  0.73  0.67  0.99  1.0
  S  S26  1  0.74  0.25  0.91  1.0
  S  S27  1  0.81  0.47  0.16  1.0

Li Li Li Li Li Li Li Li Li Li Li Li As As As As S S S S S S S S S S S S
Li Li Li Li Li Li Li Li Li Li Li Li As As As As S S S S S S S S S S S S 0 7 o o - 0 1 - o o 0 21 o o o 2 9 o o o 2 24 o o o 2 19 o o o 3 25 o o o 3 10 o o o 3 19 o + o 4 27 o o o 4 17 o o o 5 26 o o o 5 16 o o o 5 23 o o o 6 7 o - o 6 21 o - + 7 21 o o + 8 24 o o o 8 25 o o o 8 18 o o o 8 9 o o o 10 23 o o + 10 21 o o + 10 22 o + + 10 11 o + o 10 25 o o o 10 18 o o o 10 19 o + o 11 22 o o + 11 23 o o + 12 13 o o o 14 15 o o o 16 26 o o o 16 27 o + o 17 27 o o o 18 25 o o o 18 23 o o + 20 22 o o o 20 21 o - o 21 23 o o o 21 22 o + o 