data_Cd4P6SN12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd4P6SN12
_chemical_formula_sum   'Cd4 P6 S1 N12'
_cell_volume   313.27
_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
  Cd  Cd0  1  0.16  0.84  0.84  1.0
  Cd  Cd1  1  0.84  0.84  0.16  1.0
  Cd  Cd2  1  0.84  0.16  0.84  1.0
  Cd  Cd3  1  0.44  0.44  0.44  1.0
  P  P4  1  0.28  0.0  0.14  1.0
  P  P5  1  0.0  0.28  0.14  1.0
  P  P6  1  0.0  0.14  0.28  1.0
  P  P7  1  0.28  0.14  0.0  1.0
  P  P8  1  0.14  0.0  0.28  1.0
  P  P9  1  0.14  0.28  0.0  1.0
  S  S10  1  0.0  0.0  0.0  1.0
  N  N11  1  0.4  0.04  0.04  1.0
  N  N12  1  0.04  0.4  0.04  1.0
  N  N13  1  0.68  0.24  0.24  1.0
  N  N14  1  0.24  0.24  0.68  1.0
  N  N15  1  0.24  0.76  0.88  1.0
  N  N16  1  0.88  0.76  0.24  1.0
  N  N17  1  0.24  0.68  0.24  1.0
  N  N18  1  0.76  0.88  0.24  1.0
  N  N19  1  0.24  0.88  0.76  1.0
  N  N20  1  0.76  0.24  0.88  1.0
  N  N21  1  0.04  0.04  0.4  1.0
  N  N22  1  0.88  0.24  0.76  1.0

data_Cd4P6SN12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.1
_cell_length_b   12.1
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd4P6SN12
_chemical_formula_sum   'Cd12 P18 S3 N36'
_cell_volume   939.81
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Cd  Cd0  9  0.21  0.11  0.95  1.0
  Cd  Cd1  3  0.0  0.0  0.44  1.0
  P  P2  18  0.0  0.14  0.14  1.0
  S  S3  3  0.0  0.0  0.0  1.0
  N  N4  18  0.13  0.39  0.63  1.0
  N  N5  9  0.19  0.37  0.05  1.0
  N  N6  9  0.21  0.43  0.83  1.0

Cd Cd Cd Cd P P P P P P S N N N N N N N N N N N N
Cd4P6N12S is Tungsten structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Cd4P6N12S clusters. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to one N(1), two equivalent N(3), and one S(1) atom. The Cd(1)-N(1) bond length is 1.60 Å. Both Cd(1)-N(3) bond lengths are 1.01 Å. The Cd(1)-S(1) bond length is 2.27 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to six equivalent P(1) atoms. All Cd(2)-P(1) bond lengths are 2.78 Å. P(1) is bonded in a distorted single-bond geometry to one Cd(2), one N(1), and one S(1) atom. The P(1)-N(1) bond length is 1.37 Å. The P(1)-S(1) bond length is 1.98 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cd(1), two equivalent P(1), and one N(2) atom. The N(1)-N(2) bond length is 1.77 Å. In the second N site, N(2) is bonded in a single-bond geometry to one N(1) atom. In the third N site, N(3) is bonded in a single-bond geometry to one Cd(1) atom. S(1) is bonded in a 9-coordinate geometry to three equivalent Cd(1) and six equivalent P(1) atoms.