data_ZrSc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2B
_chemical_formula_sum   'Zr1 Sc2 B1'
_cell_volume   70.02
_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
  Zr  Zr3  1  0.04  0.04  0.0  1.0
  Sc  Sc1  1  0.0  0.04  0.1  1.0
  Sc  Sc2  1  0.04  0.0  0.1  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZrSc2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSc2B
_chemical_formula_sum   'Zr2 Sc4 B2'
_cell_volume   140.04
_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
  Zr  Zr0  2  0.04  0.0  0.0  1.0
  Sc  Sc1  4  0.02  0.02  0.1  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Zr Sc Sc B
Sc2ZrB is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc2ZrB clusters. Sc(1) is bonded in a 3-coordinate geometry to one Sc(1), one Zr(1), and one B(1) atom. The Sc(1)-Sc(1) bond length is 0.24 Å. The Sc(1)-Zr(1) bond length is 0.46 Å. The Sc(1)-B(1) bond length is 0.46 Å. Zr(1) is bonded in a single-bond geometry to two equivalent Sc(1) and one B(1) atom. The Zr(1)-B(1) bond length is 0.24 Å. B(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one Zr(1) atom.