data_ReTeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTeS
_chemical_formula_sum   'Re4 Te4 S4'
_cell_volume   261.72
_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
  Re  Re0  1  0.09  0.07  0.09  1.0
  Re  Re1  1  0.09  0.09  0.07  1.0
  Re  Re2  1  0.07  0.09  0.09  1.0
  Re  Re3  1  0.07  0.07  0.07  1.0
  Te  Te8  1  0.37  0.37  0.86  1.0
  Te  Te9  1  0.86  0.37  0.37  1.0
  Te  Te10  1  0.37  0.86  0.37  1.0
  Te  Te11  1  0.86  0.86  0.86  1.0
  S  S4  1  0.77  0.77  0.77  1.0
  S  S5  1  0.77  0.39  0.39  1.0
  S  S6  1  0.39  0.39  0.77  1.0
  S  S7  1  0.39  0.77  0.39  1.0

data_ReTeS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   17.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ReTeS
_chemical_formula_sum   'Re12 Te12 S12'
_cell_volume   785.15
_cell_formula_units_Z   12
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
  Re  Re0  9  0.01  0.01  0.92  1.0
  Re  Re1  3  0.0  0.0  0.93  1.0
  Te  Te2  9  0.01  0.5  0.13  1.0
  Te  Te3  3  0.0  0.0  0.14  1.0
  S  S4  9  0.08  0.54  0.15  1.0
  S  S5  3  0.0  0.0  0.23  1.0

Re Re Re Re Te Te Te Te S S S S
Re Re Re Re Te Te Te Te S S S S 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 4 10 o o o 5 9 o o o 6 11 o o o 7 8 o o o 
ReTeS crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of twelve tellurosulfide molecules and three Re clusters. In each Re cluster, there are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to one Re(2) and two equivalent Re(1) atoms. The Re(1)-Re(2) bond length is 0.22 Å. Both Re(1)-Re(1) bond lengths are 0.13 Å. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to three equivalent Re(1) atoms.