data_Sc4ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4ReSe
_chemical_formula_sum   'Sc4 Re1 Se1'
_cell_volume   121.91
_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
  Sc  Sc1  1  0.97  0.97  0.9  1.0
  Sc  Sc2  1  0.97  0.9  0.97  1.0
  Sc  Sc3  1  0.9  0.97  0.97  1.0
  Sc  Sc4  1  0.9  0.9  0.9  1.0
  Re  Re0  1  0.97  0.97  0.97  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_Sc4ReSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   13.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc4ReSe
_chemical_formula_sum   'Sc12 Re3 Se3'
_cell_volume   365.74
_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
  Sc  Sc0  9  0.05  0.03  0.05  1.0
  Sc  Sc1  3  0.0  0.0  0.1  1.0
  Re  Re2  3  0.0  0.0  0.03  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Sc Sc Sc Sc Re Se
Sc Sc Sc Sc Re Se 0 4 o o o 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 4 o o o 1 3 o o o 2 4 o o o 2 3 o o o 4 5 + + + 
Sc4ReSe is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Sc4ReSe clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Sc(2) and one Re(1) atom. The Sc(1)-Sc(2) bond length is 0.72 Å. The Sc(1)-Re(1) bond length is 0.36 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) atoms. Re(1) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one Se(1) atom. The Re(1)-Se(1) bond length is 0.44 Å. Se(1) is bonded in a single-bond geometry to one Re(1) atom.