data_AsS3(ClF2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.46
_cell_length_c   9.61
_cell_angle_alpha   81.03
_cell_angle_beta   69.2
_cell_angle_gamma   65.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsS3(ClF2)3
_chemical_formula_sum   'As2 S6 Cl6 F12'
_cell_volume   439.76
_cell_formula_units_Z   2
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  0.71  0.81  0.7  1.0
  As  As1  1  0.05  0.04  0.28  1.0
  S  S20  1  0.62  0.08  0.67  1.0
  S  S21  1  0.72  0.7  0.5  1.0
  S  S22  1  0.62  0.64  0.75  1.0
  S  S23  1  0.14  0.21  0.23  1.0
  S  S24  1  0.04  0.16  0.48  1.0
  S  S25  1  0.13  0.78  0.31  1.0
  Cl  Cl2  1  0.96  0.04  0.72  1.0
  Cl  Cl3  1  0.79  0.56  0.23  1.0
  Cl  Cl4  1  0.31  0.93  0.17  1.0
  Cl  Cl5  1  0.45  0.92  0.81  1.0
  Cl  Cl6  1  0.96  0.3  0.75  1.0
  Cl  Cl7  1  0.8  0.81  0.26  1.0
  F  F8  1  0.34  0.83  0.98  1.0
  F  F9  1  0.54  0.1  0.08  1.0
  F  F10  1  0.03  0.8  0.41  1.0
  F  F11  1  0.45  0.87  0.49  1.0
  F  F12  1  0.3  0.06  0.31  1.0
  F  F13  1  0.17  0.82  0.7  1.0
  F  F14  1  0.59  0.04  0.28  1.0
  F  F15  1  0.45  0.79  0.67  1.0
  F  F16  1  0.31  0.98  0.49  1.0
  F  F17  1  0.72  0.05  0.57  1.0
  F  F18  1  0.22  0.75  0.9  1.0
  F  F19  1  0.42  0.02  1.0  1.0

data_AsS3(ClF2)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.23
_cell_length_b   7.46
_cell_length_c   9.61
_cell_angle_alpha   81.03
_cell_angle_beta   69.2
_cell_angle_gamma   65.3
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AsS3(ClF2)3
_chemical_formula_sum   'As2 S6 Cl6 F12'
_cell_volume   439.76
_cell_formula_units_Z   2
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
  As  As0  2  0.33  0.38  0.21  1.0
  S  S1  2  0.24  0.21  0.26  1.0
  S  S2  2  0.24  0.65  0.18  1.0
  S  S3  2  0.34  0.27  0.01  1.0
  Cl  Cl4  2  0.07  0.49  0.32  1.0
  Cl  Cl5  2  0.41  0.13  0.74  1.0
  Cl  Cl6  2  0.42  0.38  0.77  1.0
  F  F7  2  0.04  0.6  0.51  1.0
  F  F8  2  0.07  0.45  1.0  1.0
  F  F9  2  0.08  0.37  0.18  1.0
  F  F10  2  0.16  0.68  0.59  1.0
  F  F11  2  0.21  0.61  0.79  1.0
  F  F12  2  0.34  0.62  0.08  1.0

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