data_BaSc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   149.45
_cell_angle_beta   122.45
_cell_angle_gamma   66.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Br
_chemical_formula_sum   'Ba1 Sc2 Br1'
_cell_volume   134.02
_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  0.28  0.36  1.0
  Sc  Sc2  1  0.0  0.28  0.42  1.0
  Sc  Sc3  1  0.0  0.0  0.31  1.0
  Br  Br1  1  0.0  0.0  0.99  1.0

data_BaSc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   6.56
_cell_length_c   6.81
_cell_angle_alpha   118.78
_cell_angle_beta   105.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Br
_chemical_formula_sum   'Ba1 Sc2 Br1'
_cell_volume   134.02
_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  0.64  0.92  0.92  1.0
  Sc  Sc1  1  0.58  0.86  0.86  1.0
  Sc  Sc2  1  0.69  0.69  0.69  1.0
  Br  Br3  1  0.01  0.01  0.01  1.0

Ba Sc Sc Br
Ba Sc Sc Br 0 1 o o o 0 3 o o - 1 2 o o o 
BaSc2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaSc2Br cluster. Ba(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Br(1) atom. The Ba(1)-Sc(1) bond length is 0.39 Å. The Ba(1)-Br(1) bond length is 1.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Ba(1) and one Sc(2) atom. The Sc(1)-Sc(2) bond length is 1.30 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one Sc(1) and one Br(1) atom. The Sc(2)-Br(1) bond length is 2.15 Å. Br(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Sc(2) atom.