data_Al2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   4.42
_cell_angle_alpha   104.28
_cell_angle_beta   104.28
_cell_angle_gamma   30.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiBr
_chemical_formula_sum   'Al2 Ni1 Br1'
_cell_volume   71.11
_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  0.48  0.0  0.34  1.0
  Al  Al1  1  0.5  0.0  0.94  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.99  0.0  0.14  1.0

data_Al2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.42
_cell_length_c   5.75
_cell_angle_alpha   104.28
_cell_angle_beta   105.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiBr
_chemical_formula_sum   'Al2 Ni1 Br1'
_cell_volume   71.11
_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  0.34  0.48  1.0
  Al  Al1  1  0.0  0.94  0.5  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.14  0.99  1.0

Al Al Ni Br
Al Al Ni Br 0 1 o o - 2 3 - o o 
NiAl2Br crystallizes in the triclinic P1 space group. Ni(1) is bonded in a single-bond geometry to two equivalent Al(2) and one Br(1) atom. There is one shorter (2.84 Å) and one longer (2.93 Å) Ni(1)-Al(2) bond length. The Ni(1)-Br(1) bond length is 0.63 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent Al(2) and one Br(1) atom. There is one shorter (1.79 Å) and one longer (2.64 Å) Al(1)-Al(2) bond length. The Al(1)-Br(1) bond length is 2.74 Å. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to two equivalent Ni(1), two equivalent Al(1), two equivalent Al(2), and one Br(1) atom. Both Al(2)-Al(2) bond lengths are 2.99 Å. The Al(2)-Br(1) bond length is 2.74 Å. Br(1) is bonded in a single-bond geometry to one Ni(1), one Al(1), and one Al(2) atom.