data_AlNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiB2
_chemical_formula_sum   'Al1 Ni1 B2'
_cell_volume   36.01
_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
  Ni  Ni3  1  0.67  0.67  0.0  1.0
  B  B1  1  0.0  0.67  0.61  1.0
  B  B2  1  0.67  0.0  0.61  1.0

data_AlNiB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlNiB2
_chemical_formula_sum   'Al2 Ni2 B4'
_cell_volume   72.02
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.17  0.5  0.0  1.0
  B  B2  4  0.34  0.34  0.61  1.0

Al Ni B B
B2(NiAl) crystallizes in the monoclinic Cm space group. Ni(1) is bonded in a 3-coordinate geometry to one Al(1) and six equivalent B(1) atoms. The Ni(1)-Al(1) bond length is 1.55 Å. There are a spread of Ni(1)-B(1) bond distances ranging from 1.67-2.57 Å. Al(1) is bonded in a 3-coordinate geometry to one Ni(1) and six equivalent B(1) atoms. There are a spread of Al(1)-B(1) bond distances ranging from 1.67-2.57 Å. B(1) is bonded in a 7-coordinate geometry to three equivalent Ni(1), three equivalent Al(1), and one B(1) atom. The B(1)-B(1) bond length is 1.55 Å.