data_ScGa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Bi
_chemical_formula_sum   'Sc1 Ga2 Bi1'
_cell_volume   92.14
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.79  0.79  0.79  1.0
  Ga  Ga2  1  0.38  0.38  0.38  1.0
  Bi  Bi0  1  0.58  0.58  0.58  1.0

data_ScGa2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScGa2Bi
_chemical_formula_sum   'Sc3 Ga6 Bi3'
_cell_volume   276.43
_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
  Ga  Ga1  3  0.0  0.0  0.21  1.0
  Ga  Ga2  3  0.0  0.0  0.62  1.0
  Bi  Bi3  3  0.0  0.0  0.42  1.0

Sc Ga Ga Bi
Sc Ga Ga Bi 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
ScGa2Bi is Heusler structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 10-coordinate geometry to three equivalent Ga(2), four equivalent Ga(1), and three equivalent Bi(1) atoms. All Sc(1)-Ga(2) bond lengths are 2.98 Å. There is one shorter (2.58 Å) and three longer (3.32 Å) Sc(1)-Ga(1) bond lengths. All Sc(1)-Bi(1) bond lengths are 3.10 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted linear geometry to four equivalent Sc(1) and one Bi(1) atom. The Ga(1)-Bi(1) bond length is 2.58 Å. In the second Ga site, Ga(2) is bonded in a 4-coordinate geometry to three equivalent Sc(1) and one Bi(1) atom. The Ga(2)-Bi(1) bond length is 2.58 Å. Bi(1) is bonded in a 5-coordinate geometry to three equivalent Sc(1), one Ga(1), and one Ga(2) atom.