data_NiC3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC3S
_chemical_formula_sum   'Ni1 C3 S1'
_cell_volume   54.65
_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
  Ni  Ni0  1  0.9  0.9  0.9  1.0
  C  C2  1  0.9  0.0  0.9  1.0
  C  C3  1  0.9  0.9  0.0  1.0
  C  C4  1  0.0  0.9  0.9  1.0
  S  S1  1  0.0  0.0  0.0  1.0

data_NiC3S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiC3S
_chemical_formula_sum   'Ni3 C9 S3'
_cell_volume   163.95
_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
  Ni  Ni0  3  0.0  0.0  0.9  1.0
  C  C1  9  0.07  0.03  0.93  1.0
  S  S2  3  0.0  0.0  0.0  1.0

Ni C C C S
NiC3S is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three NiC3S clusters. Ni(1) is bonded in a distorted T-shaped geometry to three equivalent C(1) atoms. All Ni(1)-C(1) bond lengths are 0.39 Å. C(1) is bonded in a single-bond geometry to one Ni(1) and one S(1) atom. The C(1)-S(1) bond length is 0.55 Å. S(1) is bonded in a 3-coordinate geometry to three equivalent C(1) atoms.