data_Ba2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   6.43
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScCl
_chemical_formula_sum   'Ba2 Sc1 Cl1'
_cell_volume   166.17
_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  0.97  0.0  0.54  1.0
  Ba  Ba1  1  0.96  0.21  0.41  1.0
  Sc  Sc3  1  0.98  0.21  0.59  1.0
  Cl  Cl2  1  0.13  0.0  0.36  1.0

data_Ba2ScCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   6.36
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScCl
_chemical_formula_sum   'Ba2 Sc1 Cl1'
_cell_volume   166.17
_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  0.03  0.46  0.0  1.0
  Ba  Ba1  1  0.04  0.59  0.79  1.0
  Sc  Sc2  1  0.02  0.41  0.79  1.0
  Cl  Cl3  1  0.87  0.64  0.0  1.0

Ba Ba Sc Cl
Ba2ScCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2ScCl cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Cl(1) atom. The Ba(1)-Sc(1) bond length is 1.40 Å. The Ba(1)-Cl(1) bond length is 1.33 Å. In the second Ba site, Ba(2) is bonded in a water-like geometry to one Sc(1) and one Cl(1) atom. The Ba(2)-Sc(1) bond length is 1.12 Å. The Ba(2)-Cl(1) bond length is 1.58 Å. Sc(1) is bonded in a distorted L-shaped geometry to one Ba(1) and one Ba(2) atom. Cl(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(2) atom.