data_Nb2AlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlMo
_chemical_formula_sum   'Nb2 Al1 Mo1'
_cell_volume   67.55
_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  Nb2  1  0.52  0.39  0.73  1.0
  Nb  Nb3  1  0.52  0.61  0.73  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.04  0.0  0.0  1.0

data_Nb2AlMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   93.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlMo
_chemical_formula_sum   'Nb2 Al1 Mo1'
_cell_volume   67.55
_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  0.73  0.52  0.39  1.0
  Nb  Nb1  1  0.73  0.52  0.61  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.04  0.0  1.0

Nb Nb Al Mo
Nb Nb Al Mo 0 1 o o o 2 3 o o o 
Nb2MoAl is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Nb2MoAl cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Nb(2) and one Mo(1) atom. The Nb(1)-Nb(2) bond length is 0.95 Å. The Nb(1)-Mo(1) bond length is 2.83 Å. In the second Nb site, Nb(2) is bonded in a 1-coordinate geometry to one Nb(1) atom. Mo(1) is bonded in a single-bond geometry to one Nb(1) and one Al(1) atom. The Mo(1)-Al(1) bond length is 0.16 Å. Al(1) is bonded in a single-bond geometry to one Mo(1) atom.