data_Ba2ScP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScP
_chemical_formula_sum   'Ba2 Sc1 P1'
_cell_volume   145.33
_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  0.99  0.99  0.5  1.0
  Ba  Ba1  1  0.99  0.99  0.71  1.0
  Sc  Sc3  1  0.0  0.0  0.6  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Ba2ScP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScP
_chemical_formula_sum   'Ba4 Sc2 P2'
_cell_volume   290.67
_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  0.49  0.5  0.5  1.0
  Ba  Ba1  2  0.49  0.5  0.71  1.0
  Sc  Sc2  2  0.0  0.0  0.6  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Ba Ba Sc P
Ba Ba Sc P 0 2 + + o 1 2 + + o 1 3 + + + 
Ba2ScP is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2ScP clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Sc(1) atom. The Ba(1)-Sc(1) bond length is 0.97 Å. In the second Ba site, Ba(2) is bonded in a distorted linear geometry to one Sc(1) and one P(1) atom. The Ba(2)-Sc(1) bond length is 0.97 Å. The Ba(2)-P(1) bond length is 2.68 Å. Sc(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom. P(1) is bonded in a single-bond geometry to one Ba(2) atom.