data_BaSc2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.63
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2In
_chemical_formula_sum   'Ba1 Sc2 In1'
_cell_volume   122.05
_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  0.02  0.31  0.84  1.0
  Sc  Sc2  1  0.47  0.31  0.46  1.0
  Sc  Sc3  1  0.72  0.0  0.43  1.0
  In  In1  1  0.78  0.0  0.99  1.0

data_BaSc2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.63
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2In
_chemical_formula_sum   'Ba1 Sc2 In1'
_cell_volume   122.05
_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  0.02  0.31  0.84  1.0
  Sc  Sc1  1  0.47  0.31  0.46  1.0
  Sc  Sc2  1  0.72  0.0  0.43  1.0
  In  In3  1  0.78  0.0  0.99  1.0

Ba Sc Sc In
BaSc2In crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one In(1) atom. There is one shorter (3.27 Å) and one longer (3.46 Å) Ba(1)-Sc(1) bond length. The Ba(1)-In(1) bond length is 2.02 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Sc(2) atoms. There are a spread of Sc(1)-Sc(2) bond distances ranging from 1.72-3.31 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to three equivalent Sc(1) and one In(1) atom. The Sc(2)-In(1) bond length is 3.26 Å. In(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Sc(2) atom.