data_Ba2ScNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScNb
_chemical_formula_sum   'Ba2 Sc1 Nb1'
_cell_volume   128.82
_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  0.46  0.67  1.0
  Ba  Ba1  1  0.46  0.0  0.67  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.46  0.46  0.0  1.0

data_Ba2ScNb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScNb
_chemical_formula_sum   'Ba4 Sc2 Nb2'
_cell_volume   257.64
_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  4  0.23  0.23  0.67  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Nb  Nb2  2  0.46  0.0  0.0  1.0

Ba Ba Sc Nb
Ba Ba Sc Nb 0 1 - o o 0 1 o o o 0 1 o + o 0 3 - o + 0 3 o o + 0 2 o o + 0 2 o + + 1 2 o o + 1 2 + o + 1 3 o - + 1 3 o o + 2 3 - o o 2 3 o - o 2 3 o o o 
Ba2ScNb crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent Sc(1) and two equivalent Nb(1) atoms. There are a spread of Ba(1)-Sc(1) bond distances ranging from 2.86-4.45 Å. There is one shorter (2.86 Å) and one longer (3.20 Å) Ba(1)-Nb(1) bond length. Sc(1) is bonded in a 12-coordinate geometry to eight equivalent Ba(1) and four equivalent Nb(1) atoms. There are a spread of Sc(1)-Nb(1) bond distances ranging from 3.17-3.78 Å. Nb(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Sc(1) atoms.