data_BaSc2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2V
_chemical_formula_sum   'Ba1 Sc2 V1'
_cell_volume   104.92
_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  0.62  0.62  0.22  1.0
  Sc  Sc1  1  0.0  0.0  0.39  1.0
  Sc  Sc2  1  0.62  0.62  0.8  1.0
  V  V3  1  0.0  0.0  0.55  1.0

data_BaSc2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2V
_chemical_formula_sum   'Ba2 Sc4 V2'
_cell_volume   209.83
_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  0.12  0.5  0.22  1.0
  Sc  Sc1  2  0.0  0.0  0.39  1.0
  Sc  Sc2  2  0.12  0.5  0.8  1.0
  V  V3  2  0.0  0.0  0.55  1.0

Ba Sc Sc V
BaSc2V crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 1-coordinate geometry to one Sc(1) and one Sc(2) atom. The Ba(1)-Sc(1) bond length is 2.40 Å. The Ba(1)-Sc(2) bond length is 4.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to one Ba(1) and one V(1) atom. The Sc(1)-V(1) bond length is 1.57 Å. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to one Ba(1), four equivalent Sc(2), and four equivalent V(1) atoms. All Sc(2)-Sc(2) bond lengths are 3.24 Å. There are a spread of Sc(2)-V(1) bond distances ranging from 3.01-3.76 Å. V(1) is bonded in a single-bond geometry to one Sc(1) and four equivalent Sc(2) atoms.