data_Sb3PS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3PS
_chemical_formula_sum   'Sb3 P1 S1'
_cell_volume   137.31
_cell_formula_units_Z   1
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
  Sb  Sb0  1  0.58  0.0  0.58  1.0
  Sb  Sb1  1  0.58  0.58  0.0  1.0
  Sb  Sb2  1  0.0  0.58  0.58  1.0
  P  P4  1  0.0  0.0  0.0  1.0
  S  S3  1  0.58  0.58  0.58  1.0

data_Sb3PS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sb3PS
_chemical_formula_sum   'Sb9 P3 S3'
_cell_volume   411.92
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sb  Sb0  9  0.19  0.81  0.39  1.0
  P  P1  3  0.0  0.0  0.0  1.0
  S  S2  3  0.0  0.0  0.58  1.0

Sb Sb Sb P S
Sb Sb Sb P S 0 4 o - o 0 3 + o + 0 3 + o o 0 3 o o + 1 4 o o - 1 3 + + o 1 3 + o o 1 3 o + o 2 4 - o o 2 3 o + + 2 3 o + o 2 3 o o + 3 4 - - - 
Sb3PS crystallizes in the trigonal R3m space group. Sb(1) is bonded in a distorted single-bond geometry to one P(1) and two equivalent S(1) atoms. The Sb(1)-P(1) bond length is 3.07 Å. There is one shorter (2.17 Å) and one longer (2.99 Å) Sb(1)-S(1) bond length. P(1) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. S(1) is bonded to six equivalent Sb(1) atoms to form distorted corner-sharing SSb6 octahedra. The corner-sharing octahedra are not tilted.