data_Mo3S7Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   12.36
_cell_length_c   14.36
_cell_angle_alpha   90.0
_cell_angle_beta   122.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3S7Cl4
_chemical_formula_sum   'Mo12 S28 Cl16'
_cell_volume   1435.23
_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
  Mo  Mo0  1  0.17  0.21  0.56  1.0
  Mo  Mo1  1  0.76  0.7  0.63  1.0
  Mo  Mo2  1  0.11  0.98  0.7  1.0
  Mo  Mo3  1  0.62  0.16  0.36  1.0
  Mo  Mo4  1  0.97  0.88  0.42  1.0
  Mo  Mo5  1  0.9  0.47  0.69  1.0
  Mo  Mo6  1  0.26  0.2  0.76  1.0
  Mo  Mo7  1  0.56  0.03  0.5  1.0
  Mo  Mo8  1  0.12  0.65  0.48  1.0
  Mo  Mo9  1  0.76  0.38  0.41  1.0
  Mo  Mo10  1  0.71  0.15  0.56  1.0
  Mo  Mo11  1  0.31  0.32  0.61  1.0
  S  S12  1  0.18  0.91  0.42  1.0
  S  S13  1  0.03  0.58  0.64  1.0
  S  S14  1  0.73  0.68  0.27  1.0
  S  S15  1  0.18  0.47  0.15  1.0
  S  S16  1  0.53  0.65  0.57  1.0
  S  S17  1  0.18  0.6  0.7  1.0
  S  S18  1  0.58  0.86  0.22  1.0
  S  S19  1  0.9  0.74  0.1  1.0
  S  S20  1  0.48  0.83  0.6  1.0
  S  S21  1  0.17  0.69  0.14  1.0
  S  S22  1  0.04  0.27  0.36  1.0
  S  S23  1  0.98  0.62  0.01  1.0
  S  S24  1  0.56  0.51  0.92  1.0
  S  S25  1  0.84  0.09  0.75  1.0
  S  S26  1  0.15  0.68  0.84  1.0
  S  S27  1  0.33  0.71  0.2  1.0
  S  S28  1  0.31  0.84  0.19  1.0
  S  S29  1  0.29  0.5  0.9  1.0
  S  S30  1  0.69  0.89  0.97  1.0
  S  S31  1  0.7  0.76  0.42  1.0
  S  S32  1  0.55  0.65  0.91  1.0
  S  S33  1  0.34  0.71  0.55  1.0
  S  S34  1  0.75  0.8  0.05  1.0
  S  S35  1  0.39  0.53  0.51  1.0
  S  S36  1  0.71  0.67  0.98  1.0
  S  S37  1  0.84  0.77  0.47  1.0
  S  S38  1  0.69  0.45  0.7  1.0
  S  S39  1  0.12  0.56  0.07  1.0
  Cl  Cl40  1  0.9  0.76  0.5  1.0
  Cl  Cl41  1  0.0  0.44  0.78  1.0
  Cl  Cl42  1  0.76  0.77  0.44  1.0
  Cl  Cl43  1  0.75  0.69  0.96  1.0
  Cl  Cl44  1  0.6  0.85  0.9  1.0
  Cl  Cl45  1  0.34  0.21  0.54  1.0
  Cl  Cl46  1  0.27  0.51  0.21  1.0
  Cl  Cl47  1  0.2  0.33  0.48  1.0
  Cl  Cl48  1  0.53  0.15  0.57  1.0
  Cl  Cl49  1  0.97  0.6  0.62  1.0
  Cl  Cl50  1  0.86  0.1  0.72  1.0
  Cl  Cl51  1  0.02  0.26  0.39  1.0
  Cl  Cl52  1  0.13  0.67  0.16  1.0
  Cl  Cl53  1  0.68  0.03  0.63  1.0
  Cl  Cl54  1  0.12  0.58  0.67  1.0
  Cl  Cl55  1  0.87  0.92  0.34  1.0

data_Mo3S7Cl4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.59
_cell_length_b   12.26
_cell_length_c   12.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.79
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mo3S7Cl4
_chemical_formula_sum   'Mo12 S28 Cl16'
_cell_volume   1435.23
_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
  Mo  Mo0  2  0.18  0.56  0.15  1.0
  Mo  Mo1  2  0.24  0.42  0.47  1.0
  Mo  Mo2  2  0.27  0.5  0.03  1.0
  Mo  Mo3  2  0.33  0.37  0.7  1.0
  Mo  Mo4  2  0.38  0.7  0.02  1.0
  Mo  Mo5  2  0.47  0.64  0.8  1.0
  S  S6  2  0.0  0.45  0.35  1.0
  S  S7  2  0.08  0.05  0.56  1.0
  S  S8  2  0.08  0.49  0.53  1.0
  S  S9  2  0.12  0.36  0.73  1.0
  S  S10  2  0.15  0.92  0.49  1.0
  S  S11  2  0.16  0.91  0.71  1.0
  S  S12  2  0.17  0.99  0.62  1.0
  S  S13  2  0.2  0.3  0.09  1.0
  S  S14  2  0.24  0.86  0.33  1.0
  S  S15  2  0.25  0.85  0.47  1.0
  S  S16  2  0.4  0.64  0.42  1.0
  S  S17  2  0.43  0.22  0.5  1.0
  S  S18  2  0.49  0.84  0.32  1.0
  S  S19  2  0.49  0.58  0.4  1.0
  Cl  Cl20  2  0.08  0.48  0.03  1.0
  Cl  Cl21  2  0.09  0.9  0.51  1.0
  Cl  Cl22  2  0.17  0.43  0.15  1.0
  Cl  Cl23  2  0.18  0.84  0.67  1.0
  Cl  Cl24  2  0.26  0.34  0.08  1.0
  Cl  Cl25  2  0.35  0.28  0.74  1.0
  Cl  Cl26  2  0.44  0.62  0.4  1.0
  Cl  Cl27  2  0.48  0.44  0.58  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo S S S S S S S S S S S S S S S S S S S S S S S S S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl
Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo S S S S S S S S S S S S S S S S S S S S S S S S S S S S Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 51 o o o 0 45 o o o 0 47 o o o 0 11 o o o 0 2 o - o 0 6 o o o 0 9 - o o 1 16 o o o 2 40 - o o 2 37 - o o 2 4 - o o 2 53 - + o 2 50 - + o 2 25 - + o 2 10 - + o 2 6 o + o 3 7 o o o 3 10 o o o 3 9 o o o 4 55 o o o 4 12 + o o 5 41 + o o 5 9 o o o 5 38 o o o 6 11 o o o 7 48 o o o 7 53 o o o 7 10 o o o 8 33 o o o 9 10 o o o 9 51 + o o 9 47 + o o 9 22 + o o 9 13 + o o 9 49 o o o 10 53 o o o 10 48 o o o 10 50 o o o 11 47 o o o 11 45 o o o 13 49 - o o 13 26 o o o 14 18 o o o 14 31 o o o 14 42 o o o 14 40 o o o 14 37 o o o 15 46 o o o 15 39 o o o 16 35 o o o 16 33 o o o 17 54 o o o 17 26 o o o 17 29 o o o 18 28 o o o 18 27 o o o 18 42 o o o 18 31 o o o 18 55 o o o 19 34 o o o 20 33 o o o 21 52 o o o 21 27 o o o 22 51 o o o 22 47 o o o 23 39 + o o 24 32 o o o 24 29 o o o 25 50 o o o 25 53 o o o 26 54 o o o 26 49 - o o 26 29 o o o 27 28 o o o 29 41 o o o 29 54 o o o 29 32 o o o 30 44 o o o 30 34 o o + 31 42 o o o 32 36 o o o 36 43 o o o 37 40 o o o 45 47 o o o 45 48 o o o 47 51 o o o 48 53 o o o 50 53 o o o 