data_P4S3I2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.95
_cell_length_b   16.76
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P4S3I2
_chemical_formula_sum   'P16 S12 I8'
_cell_volume   1160.11
_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
  P  P0  1  0.76  0.88  0.15  1.0
  P  P1  1  0.73  0.88  0.32  1.0
  P  P2  1  0.32  0.57  0.63  1.0
  P  P3  1  0.65  0.19  0.15  1.0
  P  P4  1  0.22  0.88  0.63  1.0
  P  P5  1  0.43  0.57  0.69  1.0
  P  P6  1  0.19  0.88  0.8  1.0
  P  P7  1  0.19  0.26  0.8  1.0
  P  P8  1  0.55  0.19  0.17  1.0
  P  P9  1  0.4  0.57  0.79  1.0
  P  P10  1  0.22  0.26  0.63  1.0
  P  P11  1  0.76  0.5  0.15  1.0
  P  P12  1  0.52  0.19  0.27  1.0
  P  P13  1  0.29  0.57  0.81  1.0
  P  P14  1  0.63  0.19  0.33  1.0
  P  P15  1  0.73  0.5  0.32  1.0
  S  S16  1  0.85  0.51  0.33  1.0
  S  S17  1  0.87  0.51  0.1  1.0
  S  S18  1  0.1  0.25  0.63  1.0
  S  S19  1  0.14  0.57  0.77  1.0
  S  S20  1  0.07  0.25  0.85  1.0
  S  S21  1  0.85  0.87  0.33  1.0
  S  S22  1  0.78  0.19  0.29  1.0
  S  S23  1  0.07  0.89  0.85  1.0
  S  S24  1  0.87  0.87  0.1  1.0
  S  S25  1  0.16  0.57  0.67  1.0
  S  S26  1  0.81  0.19  0.19  1.0
  S  S27  1  0.1  0.89  0.63  1.0
  I  I28  1  0.42  0.06  0.02  1.0
  I  I29  1  0.53  0.7  0.93  1.0
  I  I30  1  0.53  0.68  0.93  1.0
  I  I31  1  0.45  0.06  0.41  1.0
  I  I32  1  0.45  0.08  0.41  1.0
  I  I33  1  0.5  0.7  0.55  1.0
  I  I34  1  0.5  0.68  0.55  1.0
  I  I35  1  0.42  0.08  0.02  1.0

data_P4S3I2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.96
_cell_length_b   9.95
_cell_length_c   16.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   P4S3I2
_chemical_formula_sum   'P16 S12 I8'
_cell_volume   1160.11
_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
  P  P0  2  0.15  0.85  0.19  1.0
  P  P1  2  0.15  0.74  0.88  1.0
  P  P2  2  0.15  0.74  0.5  1.0
  P  P3  2  0.21  0.95  0.19  1.0
  P  P4  2  0.31  0.93  0.19  1.0
  P  P5  2  0.32  0.72  0.5  1.0
  P  P6  2  0.32  0.72  0.88  1.0
  P  P7  2  0.33  0.82  0.19  1.0
  S  S8  2  0.15  0.63  0.51  1.0
  S  S9  2  0.15  0.63  0.87  1.0
  S  S10  2  0.19  0.69  0.19  1.0
  S  S11  2  0.29  0.66  0.19  1.0
  S  S12  2  0.37  0.6  0.51  1.0
  S  S13  2  0.37  0.6  0.87  1.0
  I  I14  2  0.07  0.03  0.3  1.0
  I  I15  2  0.07  0.03  0.32  1.0
  I  I16  2  0.45  0.05  0.3  1.0
  I  I17  2  0.45  0.05  0.32  1.0

P P P P P P P P P P P P P P P P S S S S S S S S S S S S I I I I I I I I