data_ScCo4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo4Sb
_chemical_formula_sum   'Sc1 Co4 Sb1'
_cell_volume   80.81
_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  Sc5  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.29  0.29  0.58  1.0
  Co  Co1  1  0.29  0.58  0.29  1.0
  Co  Co2  1  0.58  0.29  0.29  1.0
  Co  Co3  1  0.58  0.58  0.58  1.0
  Sb  Sb4  1  0.15  0.15  0.15  1.0

data_ScCo4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScCo4Sb
_chemical_formula_sum   'Sc3 Co12 Sb3'
_cell_volume   242.44
_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  3  0.0  0.0  0.0  1.0
  Co  Co1  9  0.1  0.19  0.62  1.0
  Co  Co2  3  0.0  0.0  0.42  1.0
  Sb  Sb3  3  0.0  0.0  0.85  1.0

Sc Co Co Co Co Sb
Sc Co Co Co Co Sb 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 0 4 o - - 0 4 - o - 0 4 - - o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 3 4 o o o 3 4 o o - 3 4 o - o 4 5 o o + 4 5 o + o 4 5 + o o 
ScCo4Sb crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 4-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and one Sb(1) atom. All Sc(1)-Co(1) bond lengths are 2.07 Å. All Sc(1)-Co(2) bond lengths are 3.00 Å. The Sc(1)-Sb(1) bond length is 1.75 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Sc(1), two equivalent Co(1), three equivalent Co(2), and one Sb(1) atom. Both Co(1)-Co(1) bond lengths are 1.42 Å. There is one shorter (2.46 Å) and two longer (2.99 Å) Co(1)-Co(2) bond lengths. The Co(1)-Sb(1) bond length is 2.30 Å. In the second Co site, Co(2) is bonded in a 15-coordinate geometry to three equivalent Sc(1), nine equivalent Co(1), and three equivalent Sb(1) atoms. All Co(2)-Sb(1) bond lengths are 3.03 Å. Sb(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Co(1), and three equivalent Co(2) atoms.