data_As4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   6.85
_cell_length_c   28.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As4S3
_chemical_formula_sum   'As8 S6'
_cell_volume   1405.11
_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  0.07  0.15  0.08  1.0
  As  As1  1  0.43  0.15  0.08  1.0
  As  As2  1  0.25  0.96  0.14  1.0
  As  As3  1  0.75  0.52  0.21  1.0
  As  As4  1  0.25  0.48  0.16  1.0
  As  As5  1  0.75  0.04  0.24  1.0
  As  As6  1  0.57  0.85  0.3  1.0
  As  As7  1  0.93  0.85  0.3  1.0
  S  S8  1  0.75  0.82  0.18  1.0
  S  S9  1  0.01  0.43  0.11  1.0
  S  S10  1  0.49  0.43  0.11  1.0
  S  S11  1  0.51  0.57  0.27  1.0
  S  S12  1  0.99  0.57  0.27  1.0
  S  S13  1  0.25  0.18  0.2  1.0

As As As As As As As As S S S S S S 0 9 o o o 0 2 o - o 0 1 o o o 1 2 o - o 1 10 o o o 2 13 o + o 3 11 o o o 3 8 o o o 3 12 o o o 4 9 o o o 4 10 o o o 4 13 o o o 5 6 o - o 5 8 o - o 5 7 o - o 6 11 o o o 6 7 o o o 7 12 o o o 
data_As4S3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   6.85
_cell_length_b   7.09
_cell_length_c   28.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   As4S3
_chemical_formula_sum   'As8 S6'
_cell_volume   1405.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  4  0.15  0.07  0.39  1.0
  As  As1  2  0.04  0.75  0.55  1.0
  As  As2  2  0.48  0.25  0.48  1.0
  S  S3  4  0.43  0.01  0.42  1.0
  S  S4  2  0.18  0.25  0.51  1.0
