data_Ba2ScZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScZn
_chemical_formula_sum   'Ba2 Sc1 Zn1'
_cell_volume   146.34
_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  0.0  0.05  1.0
  Ba  Ba1  1  0.0  0.99  0.05  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.99  0.99  0.0  1.0

data_Ba2ScZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScZn
_chemical_formula_sum   'Ba4 Sc2 Zn2'
_cell_volume   292.68
_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  0.49  0.49  0.05  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Zn  Zn2  2  0.49  0.5  -0.0  1.0

Ba Ba Sc Zn
Ba2ScZn crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2ScZn clusters. Ba(1) is bonded in a 3-coordinate geometry to one Ba(1), one Sc(1), and one Zn(1) atom. The Ba(1)-Ba(1) bond length is 0.11 Å. The Ba(1)-Sc(1) bond length is 0.22 Å. The Ba(1)-Zn(1) bond length is 0.22 Å. Sc(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Zn(1) atom. The Sc(1)-Zn(1) bond length is 0.11 Å. Zn(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Sc(1) atom.