data_Al2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Mo
_chemical_formula_sum   'Al4 Mo2'
_cell_volume   90.71
_cell_formula_units_Z   2
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  0.0  0.0  0.6  1.0
  Al  Al2  1  0.25  0.3  0.89  1.0
  Al  Al3  1  0.0  0.59  0.3  1.0
  Mo  Mo4  1  0.25  0.3  0.3  1.0
  Mo  Mo5  1  0.0  0.59  0.89  1.0

data_Al2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Mo
_chemical_formula_sum   'Al4 Mo2'
_cell_volume   90.71
_cell_formula_units_Z   2
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  0.0  0.0  0.6  1.0
  Al  Al2  1  0.0  0.59  0.3  1.0
  Al  Al3  1  0.25  0.3  0.89  1.0
  Mo  Mo4  1  0.0  0.59  0.89  1.0
  Mo  Mo5  1  0.25  0.3  0.3  1.0

Al Al Al Al Mo Mo
Al2Mo crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Al(1), one Al(2), one Al(3), and two equivalent Al(4) atoms. The Mo(1)-Al(1) bond length is 1.98 Å. The Mo(1)-Al(2) bond length is 1.98 Å. The Mo(1)-Al(3) bond length is 2.10 Å. There is one shorter (2.11 Å) and one longer (2.96 Å) Mo(1)-Al(4) bond length. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to one Al(1), one Al(4), and two equivalent Al(3) atoms. The Mo(2)-Al(1) bond length is 1.91 Å. The Mo(2)-Al(4) bond length is 2.10 Å. There is one shorter (2.11 Å) and one longer (2.96 Å) Mo(2)-Al(3) bond length. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Al(3) atom. The Al(1)-Al(3) bond length is 1.35 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to one Mo(1) and one Al(3) atom. The Al(2)-Al(3) bond length is 1.98 Å. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to one Mo(1), two equivalent Mo(2), one Al(1), and one Al(2) atom. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms.