data_Sc5Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Bi
_chemical_formula_sum   'Sc5 Bi1'
_cell_volume   153.35
_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  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.17  0.17  0.17  1.0
  Sc  Sc3  1  0.32  0.17  0.32  1.0
  Sc  Sc4  1  0.32  0.32  0.17  1.0
  Sc  Sc5  1  0.17  0.32  0.32  1.0
  Bi  Bi0  1  0.37  0.37  0.37  1.0

data_Sc5Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   14.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc5Bi
_chemical_formula_sum   'Sc15 Bi3'
_cell_volume   460.06
_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  0.1  0.05  0.73  1.0
  Sc  Sc1  3  0.0  0.0  -0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.83  1.0
  Bi  Bi3  3  0.0  0.0  0.63  1.0

Sc Sc Sc Sc Sc Bi
Sc5Bi crystallizes in the trigonal R3m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to one Sc(2), six equivalent Sc(3), and three equivalent Bi(1) atoms. The Sc(1)-Sc(2) bond length is 2.57 Å. All Sc(1)-Sc(3) bond lengths are 3.36 Å. All Sc(1)-Bi(1) bond lengths are 3.52 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Sc(3) atoms. All Sc(2)-Sc(3) bond lengths are 1.54 Å. In the third Sc site, Sc(3) is bonded in a 3-coordinate geometry to one Sc(2), two equivalent Sc(1), two equivalent Sc(3), and one Bi(1) atom. Both Sc(3)-Sc(3) bond lengths are 0.89 Å. The Sc(3)-Bi(1) bond length is 1.55 Å. Bi(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and three equivalent Sc(3) atoms.