data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.42
_cell_length_b   7.92
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3PS4
_chemical_formula_sum   'Li12 P4 S16'
_cell_volume   661.82
_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  0.28  0.97  0.36  1.0
  Li  Li1  1  0.85  0.96  0.25  1.0
  Li  Li2  1  0.14  0.0  0.86  1.0
  Li  Li3  1  0.57  0.92  0.97  1.0
  Li  Li4  1  0.14  0.96  0.86  1.0
  Li  Li5  1  0.57  0.97  0.97  1.0
  Li  Li6  1  0.28  0.92  0.36  1.0
  Li  Li7  1  0.85  0.0  0.25  1.0
  Li  Li8  1  0.65  0.98  0.9  1.0
  Li  Li9  1  0.49  0.94  0.79  1.0
  Li  Li10  1  0.77  0.94  0.32  1.0
  Li  Li11  1  0.94  0.98  0.43  1.0
  P  P12  1  0.95  0.94  0.33  1.0
  P  P13  1  0.24  0.94  0.0  1.0
  P  P14  1  0.47  0.98  0.89  1.0
  P  P15  1  0.18  0.98  0.22  1.0
  S  S16  1  0.43  0.98  0.96  1.0
  S  S17  1  0.92  0.64  0.99  1.0
  S  S18  1  0.28  0.94  0.85  1.0
  S  S19  1  0.99  0.94  0.26  1.0
  S  S20  1  0.92  0.25  0.99  1.0
  S  S21  1  0.22  0.29  0.88  1.0
  S  S22  1  0.5  0.67  0.23  1.0
  S  S23  1  0.21  0.25  0.34  1.0
  S  S24  1  0.5  0.29  0.23  1.0
  S  S25  1  0.21  0.64  0.34  1.0
  S  S26  1  0.0  0.94  0.98  1.0
  S  S27  1  0.22  0.67  0.88  1.0
  S  S28  1  0.72  0.94  0.36  1.0
  S  S29  1  0.42  0.98  0.24  1.0
  S  S30  1  0.71  0.98  0.87  1.0
  S  S31  1  0.14  0.98  0.37  1.0

data_Li3PS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.22
_cell_length_b   7.92
_cell_length_c   13.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li3PS4
_chemical_formula_sum   'Li12 P4 S16'
_cell_volume   661.82
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.98  0.77  1.0
  Li  Li1  2  0.25  0.04  0.43  1.0
  Li  Li2  2  0.25  1.0  0.43  1.0
  Li  Li3  2  0.29  0.02  0.94  1.0
  Li  Li4  2  0.36  0.96  0.86  1.0
  Li  Li5  2  0.36  0.0  0.86  1.0
  P  P6  2  0.28  0.02  0.76  1.0
  P  P7  2  0.39  0.98  0.53  1.0
  S  S8  2  0.24  0.98  0.57  1.0
  S  S9  2  0.26  0.02  1.0  1.0
  S  S10  2  0.27  0.33  0.5  1.0
  S  S11  2  0.27  0.71  0.5  1.0
  S  S12  2  0.35  0.02  0.72  1.0
  S  S13  2  0.37  0.98  0.29  1.0
  S  S14  2  0.38  0.29  0.21  1.0
  S  S15  2  0.38  0.67  0.21  1.0

Li Li Li Li Li Li Li Li Li Li Li Li P P P P S S S S S S S S S S S S S S S S
Li Li Li Li Li Li Li Li Li Li Li Li P P P P S S S S S S S S S S S S S S S S 0 6 o o o 0 23 o + o 0 25 o o o 0 29 o o o 1 7 o + o 1 17 o o - 1 20 o + - 2 4 o - o 2 21 o o o 2 26 o - o 2 27 o - o 3 5 o o o 3 22 o o + 3 24 o + + 4 21 o + o 4 26 o o o 4 27 o o o 5 22 o o + 5 24 o + + 6 23 o + o 6 25 o o o 6 29 o o o 7 17 o - - 7 20 o o - 8 30 o o o 9 14 o o o 10 28 o o o 11 12 o o o 12 19 o o o 12 17 o o - 12 20 o + - 13 18 o o - 13 21 o + - 13 25 o o o 13 27 o o - 14 16 o o o 14 22 o o + 14 24 o + + 15 31 o o o 15 21 o + - 15 23 o + o 15 25 o o o 16 22 o o + 16 24 o + + 16 29 o o + 17 20 o o o 17 26 + o o 17 19 o o + 18 21 o + o 18 27 o o o 19 20 o + - 19 26 + o - 20 26 + - o 21 23 o o + 21 27 o o o 22 29 o o o 22 24 o o o 23 31 o - o 23 25 o o o 24 29 o - o 25 31 o o o 25 27 o o - 