data_Al2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   140.36
_cell_angle_beta   140.36
_cell_angle_gamma   57.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuBr
_chemical_formula_sum   'Al2 Cu1 Br1'
_cell_volume   77.7
_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  0.0  0.96  0.53  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.07  1.0
  Br  Br2  1  0.96  0.0  0.53  1.0

data_Al2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.77
_cell_angle_alpha   109.82
_cell_angle_beta   109.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuBr
_chemical_formula_sum   'Al2 Cu1 Br1'
_cell_volume   77.7
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.42  0.96  0.42  1.0
  Cu  Cu2  1  0.93  0.0  0.93  1.0
  Br  Br3  1  0.47  0.0  0.42  1.0

Al Al Cu Br
Al Al Cu Br 0 3 - + o 1 2 o o o 
CuAlAlBr is beta oxygen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one aluminium--copper (1/1) molecule and one AlBr cluster. In the AlBr cluster, Al(1) is bonded in a single-bond geometry to one Br(1) atom. The Al(1)-Br(1) bond length is 0.23 Å. Br(1) is bonded in a single-bond geometry to one Al(1) atom.