data_Al2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   2.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuB
_chemical_formula_sum   'Al2 Cu1 B1'
_cell_volume   49.5
_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
  Al  Al0  1  0.35  0.31  0.36  1.0
  Al  Al1  1  0.35  0.69  0.36  1.0
  Cu  Cu3  1  0.7  0.0  0.0  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_Al2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   102.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuB
_chemical_formula_sum   'Al2 Cu1 B1'
_cell_volume   49.5
_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
  Al  Al0  1  0.36  0.35  0.31  1.0
  Al  Al1  1  0.36  0.35  0.69  1.0
  Cu  Cu2  1  -0.0  0.7  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Al Al Cu B
Al Al Cu B 0 1 o o o 2 3 + o o 
CuAl2B crystallizes in the triclinic P1 space group. Cu(1) is bonded in a 2-coordinate geometry to one Al(1), two equivalent Al(2), and one B(1) atom. The Cu(1)-Al(1) bond length is 2.43 Å. There is one shorter (2.03 Å) and one longer (2.50 Å) Cu(1)-Al(2) bond length. The Cu(1)-B(1) bond length is 1.30 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one Cu(1), one Al(2), and two equivalent B(1) atoms. The Al(1)-Al(2) bond length is 1.65 Å. There is one shorter (2.03 Å) and one longer (2.50 Å) Al(1)-B(1) bond length. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1), one Al(1), and one B(1) atom. The Al(2)-B(1) bond length is 2.43 Å. B(1) is bonded in a 4-coordinate geometry to one Cu(1), one Al(2), and two equivalent Al(1) atoms.