data_AlCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   17.33
_cell_angle_beta   17.33
_cell_angle_gamma   17.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuMo2
_chemical_formula_sum   'Al1 Cu1 Mo2'
_cell_volume   60.08
_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  0.48  1.0
  Cu  Cu1  1  0.0  0.0  0.45  1.0
  Mo  Mo2  1  0.0  0.0  0.09  1.0
  Mo  Mo3  1  0.0  0.0  0.71  1.0

data_AlCuMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   2.77
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCuMo2
_chemical_formula_sum   'Al2 Cu2 Mo4'
_cell_volume   120.16
_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  0.52  1.0
  Cu  Cu1  2  0.0  0.0  0.55  1.0
  Mo  Mo2  2  0.0  0.0  0.29  1.0
  Mo  Mo3  2  0.0  0.0  0.91  1.0

Al Cu Mo Mo
Mo2CuAl crystallizes in the monoclinic Cm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Mo(2), six equivalent Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing MoCuMo7 hexagonal bipyramids. The Mo(1)-Mo(2) bond length is 3.45 Å. All Mo(1)-Mo(1) bond lengths are 2.77 Å. The Mo(1)-Cu(1) bond length is 3.33 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Mo(1) and one Al(1) atom. The Mo(2)-Al(1) bond length is 2.10 Å. Cu(1) is bonded in a single-bond geometry to one Mo(1) and one Al(1) atom. The Cu(1)-Al(1) bond length is 0.31 Å. Al(1) is bonded in a single-bond geometry to one Mo(2) and one Cu(1) atom.