data_BaScBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScBi2
_chemical_formula_sum   'Ba1 Sc1 Bi2'
_cell_volume   131.54
_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
  Ba  Ba0  1  0.75  0.75  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.75  0.0  0.18  1.0
  Bi  Bi2  1  0.0  0.75  0.18  1.0

data_BaScBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.77
_cell_length_b   7.77
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScBi2
_chemical_formula_sum   'Ba2 Sc2 Bi4'
_cell_volume   263.08
_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
  Ba  Ba0  2  0.25  0.5  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  4  0.37  0.37  0.18  1.0

Ba Sc Bi Bi
BaScBi2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BaScBi2 clusters. Ba(1) is bonded in a 2-coordinate geometry to two equivalent Bi(1) atoms. Both Ba(1)-Bi(1) bond lengths are 1.59 Å. Sc(1) is bonded in a 2-coordinate geometry to two equivalent Bi(1) atoms. Both Sc(1)-Bi(1) bond lengths are 1.59 Å. Bi(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Sc(1) atom.