data_NbAlCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   139.13
_cell_angle_beta   134.1
_cell_angle_gamma   63.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCo2
_chemical_formula_sum   'Nb1 Al1 Co2'
_cell_volume   52.75
_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
  Nb  Nb3  1  0.69  0.0  0.1  1.0
  Al  Al0  1  0.0  0.0  0.23  1.0
  Co  Co1  1  0.0  0.89  0.08  1.0
  Co  Co2  1  0.0  0.0  0.1  1.0

data_NbAlCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.78
_cell_length_c   4.84
_cell_angle_alpha   112.95
_cell_angle_beta   110.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCo2
_chemical_formula_sum   'Nb1 Al1 Co2'
_cell_volume   52.75
_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
  Nb  Nb0  1  0.59  0.9  0.59  1.0
  Al  Al1  1  0.77  0.77  0.77  1.0
  Co  Co2  1  0.9  0.9  0.9  1.0
  Co  Co3  1  0.92  0.81  0.81  1.0

Nb Al Co Co
Nb Al Co Co 0 2 + - o 0 1 + o o 1 2 o - o 2 3 o + o 
Co2AlNb is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Co2AlNb cluster. Nb(1) is bonded in a distorted single-bond geometry to one Al(1) atom. The Nb(1)-Al(1) bond length is 1.16 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Co(2) and one Al(1) atom. The Co(1)-Co(2) bond length is 0.47 Å. The Co(1)-Al(1) bond length is 0.48 Å. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one Co(1) and one Al(1) atom. The Co(2)-Al(1) bond length is 0.64 Å. Al(1) is bonded in a distorted single-bond geometry to one Nb(1), one Co(1), and one Co(2) atom.