data_Sc2AlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlBi
_chemical_formula_sum   'Sc2 Al1 Bi1'
_cell_volume   90.9
_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  Sc2  1  0.64  0.64  0.57  1.0
  Sc  Sc3  1  0.64  0.64  0.85  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.0  0.21  1.0

data_Sc2AlBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2AlBi
_chemical_formula_sum   'Sc4 Al2 Bi2'
_cell_volume   181.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sc0  2  0.14  0.5  0.57  1.0
  Sc  Sc1  2  0.14  0.5  0.85  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Bi  Bi3  2  0.0  0.0  0.21  1.0

Sc Sc Al Bi
Sc Sc Al Bi 0 1 o o o 1 2 + + + 2 3 o o o 
Sc2AlBi crystallizes in the monoclinic Cm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to one Sc(2), four equivalent Sc(1), and three equivalent Bi(1) atoms. The Sc(1)-Sc(2) bond length is 2.38 Å. All Sc(1)-Sc(1) bond lengths are 3.29 Å. There is one shorter (3.45 Å) and two longer (3.87 Å) Sc(1)-Bi(1) bond lengths. In the second Sc site, Sc(2) is bonded in a 1-coordinate geometry to one Sc(1) and one Al(1) atom. The Sc(2)-Al(1) bond length is 2.07 Å. Al(1) is bonded in a 2-coordinate geometry to one Sc(2) and one Bi(1) atom. The Al(1)-Bi(1) bond length is 1.78 Å. Bi(1) is bonded in a single-bond geometry to three equivalent Sc(1) and one Al(1) atom.