data_Ba2ScNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41
_cell_length_b   10.41
_cell_length_c   10.41
_cell_angle_alpha   22.94
_cell_angle_beta   22.94
_cell_angle_gamma   22.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScNi
_chemical_formula_sum   'Ba2 Sc1 Ni1'
_cell_volume   150.59
_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  0.0  0.0  0.44  1.0
  Ba  Ba1  1  0.0  0.0  0.96  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.2  1.0

data_Ba2ScNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.17
_cell_length_b   4.14
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScNi
_chemical_formula_sum   'Ba4 Sc2 Ni2'
_cell_volume   301.19
_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  0.0  0.0  0.04  1.0
  Ba  Ba1  2  0.0  0.0  0.56  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.8  1.0

Ba Ba Sc Ni
Ba2ScNi is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2ScNi clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ni(1) atom. The Ba(1)-Ni(1) bond length is 2.51 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Sc(1) atom. The Ba(2)-Sc(1) bond length is 0.40 Å. Sc(1) is bonded in a distorted single-bond geometry to one Ba(2) and one Ni(1) atom. The Sc(1)-Ni(1) bond length is 2.11 Å. Ni(1) is bonded in a linear geometry to one Ba(1) and one Sc(1) atom.