data_As2S2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   17.48
_cell_angle_alpha   90.0
_cell_angle_beta   95.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2S2O9
_chemical_formula_sum   'As8 S8 O36'
_cell_volume   820.71
_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
  As  As0  1  0.04  0.1  0.75  1.0
  As  As1  1  0.84  0.77  0.04  1.0
  As  As2  1  0.01  0.98  0.62  1.0
  As  As3  1  0.81  0.89  0.92  1.0
  As  As4  1  0.32  0.57  0.22  1.0
  As  As5  1  0.12  0.3  0.51  1.0
  As  As6  1  0.3  0.54  0.11  1.0
  As  As7  1  0.1  0.33  0.4  1.0
  S  S8  1  0.92  0.71  0.29  1.0
  S  S9  1  0.73  0.16  0.58  1.0
  S  S10  1  0.67  0.21  0.16  1.0
  S  S11  1  0.47  0.66  0.46  1.0
  S  S12  1  0.41  0.22  0.54  1.0
  S  S13  1  0.21  0.64  0.83  1.0
  S  S14  1  0.66  0.66  0.73  1.0
  S  S15  1  0.46  0.21  0.02  1.0
  O  O16  1  0.26  0.95  0.22  1.0
  O  O17  1  0.06  0.91  0.51  1.0
  O  O18  1  0.19  0.55  0.61  1.0
  O  O19  1  0.99  0.32  0.91  1.0
  O  O20  1  0.2  0.8  0.38  1.0
  O  O21  1  0.4  0.07  0.08  1.0
  O  O22  1  0.38  0.07  0.63  1.0
  O  O23  1  0.18  0.8  0.92  1.0
  O  O24  1  0.03  0.77  0.65  1.0
  O  O25  1  0.23  0.1  0.35  1.0
  O  O26  1  0.4  0.16  0.53  1.0
  O  O27  1  0.2  0.7  0.83  1.0
  O  O28  1  0.85  0.77  0.68  1.0
  O  O29  1  0.65  0.09  0.97  1.0
  O  O30  1  0.08  0.99  0.93  1.0
  O  O31  1  0.88  0.88  0.22  1.0
  O  O32  1  0.65  0.24  0.19  1.0
  O  O33  1  0.45  0.63  0.49  1.0
  O  O34  1  0.09  0.55  0.71  1.0
  O  O35  1  0.9  0.32  0.01  1.0
  O  O36  1  0.93  0.51  0.24  1.0
  O  O37  1  0.73  0.36  0.54  1.0
  O  O38  1  0.14  0.35  0.45  1.0
  O  O39  1  0.94  0.52  0.74  1.0
  O  O40  1  0.32  0.33  0.22  1.0
  O  O41  1  0.12  0.54  0.52  1.0
  O  O42  1  0.93  0.54  0.22  1.0
  O  O43  1  0.73  0.33  0.52  1.0
  O  O44  1  0.38  0.47  0.02  1.0
  O  O45  1  0.18  0.4  0.32  1.0
  O  O46  1  0.43  0.23  0.21  1.0
  O  O47  1  0.23  0.64  0.5  1.0
  O  O48  1  0.62  0.75  0.72  1.0
  O  O49  1  0.42  0.12  0.02  1.0
  O  O50  1  0.38  0.91  0.12  1.0
  O  O51  1  0.18  0.96  0.41  1.0

data_As2S2O9
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   17.48
_cell_angle_alpha   90.0
_cell_angle_beta   95.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2S2O9
_chemical_formula_sum   'As8 S8 O36'
_cell_volume   820.71
_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
  As  As0  1  0.01  0.98  0.62  1.0
  As  As1  1  0.04  0.1  0.75  1.0
  As  As2  1  0.1  0.33  0.4  1.0
  As  As3  1  0.12  0.3  0.51  1.0
  As  As4  1  0.3  0.54  0.11  1.0
  As  As5  1  0.32  0.57  0.22  1.0
  As  As6  1  0.81  0.89  0.92  1.0
  As  As7  1  0.84  0.77  0.04  1.0
  S  S8  1  0.21  0.64  0.83  1.0
  S  S9  1  0.41  0.22  0.54  1.0
  S  S10  1  0.46  0.21  0.02  1.0
  S  S11  1  0.47  0.66  0.46  1.0
  S  S12  1  0.66  0.66  0.73  1.0
  S  S13  1  0.67  0.21  0.16  1.0
  S  S14  1  0.73  0.16  0.58  1.0
  S  S15  1  0.92  0.71  0.29  1.0
  O  O16  1  0.03  0.77  0.65  1.0
  O  O17  1  0.06  0.91  0.51  1.0
  O  O18  1  0.08  0.99  0.93  1.0
  O  O19  1  0.09  0.55  0.71  1.0
  O  O20  1  0.12  0.54  0.52  1.0
  O  O21  1  0.14  0.35  0.45  1.0
  O  O22  1  0.18  0.96  0.41  1.0
  O  O23  1  0.18  0.4  0.32  1.0
  O  O24  1  0.18  0.8  0.92  1.0
  O  O25  1  0.19  0.55  0.61  1.0
  O  O26  1  0.2  0.8  0.38  1.0
  O  O27  1  0.2  0.7  0.83  1.0
  O  O28  1  0.23  0.1  0.35  1.0
  O  O29  1  0.23  0.64  0.5  1.0
  O  O30  1  0.26  0.95  0.22  1.0
  O  O31  1  0.32  0.33  0.22  1.0
  O  O32  1  0.38  0.91  0.12  1.0
  O  O33  1  0.38  0.47  0.02  1.0
  O  O34  1  0.38  0.07  0.63  1.0
  O  O35  1  0.4  0.07  0.08  1.0
  O  O36  1  0.4  0.16  0.53  1.0
  O  O37  1  0.42  0.12  0.02  1.0
  O  O38  1  0.43  0.23  0.21  1.0
  O  O39  1  0.45  0.63  0.49  1.0
  O  O40  1  0.62  0.75  0.72  1.0
  O  O41  1  0.65  0.09  0.97  1.0
  O  O42  1  0.65  0.24  0.19  1.0
  O  O43  1  0.73  0.33  0.52  1.0
  O  O44  1  0.73  0.36  0.54  1.0
  O  O45  1  0.85  0.77  0.68  1.0
  O  O46  1  0.88  0.88  0.22  1.0
  O  O47  1  0.9  0.32  0.01  1.0
  O  O48  1  0.93  0.54  0.22  1.0
  O  O49  1  0.93  0.51  0.24  1.0
  O  O50  1  0.94  0.52  0.74  1.0
  O  O51  1  0.99  0.32  0.91  1.0

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