data_AlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMo2
_chemical_formula_sum   'Al2 Mo4'
_cell_volume   92.76
_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  0.61  0.31  1.0
  Al  Al1  1  0.26  0.31  0.92  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.61  1.0
  Mo  Mo4  1  0.26  0.31  0.31  1.0
  Mo  Mo5  1  0.0  0.61  0.92  1.0

data_AlMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMo2
_chemical_formula_sum   'Al2 Mo4'
_cell_volume   92.76
_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  0.61  0.31  1.0
  Al  Al1  1  0.26  0.31  0.92  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.61  1.0
  Mo  Mo4  1  0.0  0.61  0.92  1.0
  Mo  Mo5  1  0.26  0.31  0.31  1.0

Al Al Mo Mo Mo Mo
Al Al Mo Mo Mo Mo 0 2 o + o 0 3 o + o 0 4 o o o 0 5 o o - 1 2 o o + 1 3 o o o 1 4 o o + 1 5 o o o 2 3 o o - 2 4 o o o 2 5 o - - 3 5 o - o 3 4 o o o 
Mo2Al crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Mo(4), one Al(1), and one Al(2) atom. The Mo(1)-Mo(4) bond length is 1.80 Å. The Mo(1)-Al(1) bond length is 2.37 Å. The Mo(1)-Al(2) bond length is 1.37 Å. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Al(1) and one Al(2) atom. The Mo(2)-Al(1) bond length is 2.37 Å. The Mo(2)-Al(2) bond length is 2.06 Å. In the third Mo site, Mo(3) is bonded in a 2-coordinate geometry to one Al(2) and two equivalent Al(1) atoms. The Mo(3)-Al(2) bond length is 2.03 Å. There is one shorter (2.24 Å) and one longer (2.90 Å) Mo(3)-Al(1) bond length. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one Mo(1), one Al(1), and two equivalent Al(2) atoms. The Mo(4)-Al(1) bond length is 2.03 Å. There is one shorter (2.24 Å) and one longer (2.90 Å) Mo(4)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), and two equivalent Mo(3) atoms. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(2), one Mo(3), and two equivalent Mo(4) atoms.