data_As2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   10.74
_cell_length_c   12.29
_cell_angle_alpha   90.0
_cell_angle_beta   111.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2S3
_chemical_formula_sum   'As8 S12'
_cell_volume   560.55
_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  0.49  0.39  0.26  1.0
  As  As1  1  0.38  0.76  0.92  1.0
  As  As2  1  0.61  0.35  0.19  1.0
  As  As3  1  0.72  0.98  0.54  1.0
  As  As4  1  0.75  0.09  0.81  1.0
  As  As5  1  0.12  0.46  0.38  1.0
  As  As6  1  0.35  0.65  0.65  1.0
  As  As7  1  0.98  0.28  0.08  1.0
  S  S8  1  0.44  0.06  0.13  1.0
  S  S9  1  0.43  0.43  0.05  1.0
  S  S10  1  0.66  0.68  0.33  1.0
  S  S11  1  0.67  0.31  0.4  1.0
  S  S12  1  0.79  0.44  0.32  1.0
  S  S13  1  0.08  0.81  0.86  1.0
  S  S14  1  0.31  0.29  0.13  1.0
  S  S15  1  0.02  0.92  0.6  1.0
  S  S16  1  0.06  0.08  0.72  1.0
  S  S17  1  0.8  0.45  0.46  1.0
  S  S18  1  0.03  0.66  0.74  1.0
  S  S19  1  0.29  0.29  0.99  1.0

data_As2S3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.56
_cell_length_b   10.74
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   As2S3
_chemical_formula_sum   'As8 S12'
_cell_volume   560.55
_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
  As  As0  2  0.09  0.52  0.54  1.0
  As  As1  2  0.14  0.11  0.81  1.0
  As  As2  2  0.38  0.22  0.08  1.0
  As  As3  2  0.42  0.41  0.35  1.0
  S  S4  2  0.01  0.19  0.4  1.0
  S  S5  2  0.02  0.42  0.26  1.0
  S  S6  2  0.03  0.79  0.01  1.0
  S  S7  2  0.05  0.44  0.67  1.0
  S  S8  2  0.1  0.94  0.13  1.0
  S  S9  2  0.14  0.42  0.4  1.0

As As As As As As As As S S S S S S S S S S S S