data_ZrAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2B
_chemical_formula_sum   'Zr1 Al2 B1'
_cell_volume   60.93
_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  0.0  0.0  0.35  1.0
  Al  Al0  1  0.88  0.0  0.45  1.0
  Al  Al1  1  0.88  0.0  0.26  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_ZrAl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2B
_chemical_formula_sum   'Zr1 Al2 B1'
_cell_volume   60.93
_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  Zr0  1  0.0  0.0  0.35  1.0
  Al  Al1  1  0.88  0.0  0.26  1.0
  Al  Al2  1  0.88  0.0  0.45  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zr Al Al B
ZrAl2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrAl2B cluster. Zr(1) is bonded in a bent 120 degrees geometry to one Al(1) and one Al(2) atom. The Zr(1)-Al(1) bond length is 0.74 Å. The Zr(1)-Al(2) bond length is 0.74 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Zr(1) and one B(1) atom. The Al(2)-B(1) bond length is 1.76 Å. B(1) is bonded in a single-bond geometry to one Al(2) atom.