data_Ba2ScSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.64
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScSb
_chemical_formula_sum   'Ba2 Sc1 Sb1'
_cell_volume   149.38
_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  0.25  0.32  0.89  1.0
  Ba  Ba1  1  0.16  0.32  0.22  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.94  0.0  0.56  1.0

data_Ba2ScSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.64
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScSb
_chemical_formula_sum   'Ba2 Sc1 Sb1'
_cell_volume   149.38
_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  0.16  0.32  0.22  1.0
  Ba  Ba1  1  0.25  0.32  0.89  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.94  0.0  0.56  1.0

Ba Ba Sc Sb
Ba2ScSb crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one Sc(1) and three equivalent Sb(1) atoms. The Ba(1)-Sc(1) bond length is 2.03 Å. There are a spread of Ba(1)-Sb(1) bond distances ranging from 3.10-4.24 Å. In the second Ba site, Ba(2) is bonded in a distorted water-like geometry to one Sc(1) and two equivalent Sb(1) atoms. The Ba(2)-Sc(1) bond length is 2.30 Å. There is one shorter (2.98 Å) and one longer (4.08 Å) Ba(2)-Sb(1) bond length. Sc(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), and one Sb(1) atom. The Sc(1)-Sb(1) bond length is 3.16 Å. Sb(1) is bonded in a 6-coordinate geometry to two equivalent Ba(2), three equivalent Ba(1), and one Sc(1) atom.