data_AlMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMo3
_chemical_formula_sum   'Al2 Mo6'
_cell_volume   123.14
_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  0.49  0.49  0.49  1.0
  Mo  Mo2  1  0.49  0.24  0.0  1.0
  Mo  Mo3  1  0.49  0.73  0.0  1.0
  Mo  Mo4  1  0.0  0.49  0.24  1.0
  Mo  Mo5  1  0.24  0.0  0.49  1.0
  Mo  Mo6  1  0.73  0.0  0.49  1.0
  Mo  Mo7  1  0.0  0.49  0.73  1.0

data_AlMo3
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   AlMo3
_chemical_formula_sum   'Al6 Mo18'
_cell_volume   369.42
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Al  Al1  3  0.0  0.0  0.49  1.0
  Mo  Mo2  9  -0.0  0.76  0.24  1.0
  Mo  Mo3  9  0.08  0.41  0.41  1.0

Al Al Mo Mo Mo Mo Mo Mo
AlMo3 crystallizes in the trigonal R3 space group. There are seven inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two Mo(2,2); two equivalent Al(1); and two equivalent Al(2) atoms. There is one shorter (2.43 Å) and one longer (2.55 Å) Mo(1)-Mo(2,2) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(1)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(1)-Al(2) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.77 Å) and one longer (2.88 Å) Mo(2)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(2)-Al(2) bond length. In the third Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.43 Å) and one longer (2.55 Å) Mo(2)-Mo(1) bond length. There is one shorter (2.77 Å) and one longer (2.88 Å) Mo(2)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(2)-Al(2) bond length. In the fourth Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.43 Å) and one longer (2.55 Å) Mo(2)-Mo(1) bond length. There is one shorter (2.77 Å) and one longer (2.88 Å) Mo(2)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(2)-Al(2) bond length. In the fifth Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.77 Å) and one longer (2.88 Å) Mo(2)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(2)-Al(2) bond length. In the sixth Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.43 Å) and one longer (2.55 Å) Mo(2)-Mo(1) bond length. There is one shorter (2.77 Å) and one longer (2.88 Å) Mo(2)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(2)-Al(2) bond length. In the seventh Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.43 Å) and one longer (2.55 Å) Mo(2)-Mo(1) bond length. There is one shorter (2.77 Å) and one longer (2.88 Å) Mo(2)-Al(1) bond length. There is one shorter (2.71 Å) and one longer (2.82 Å) Mo(2)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent Mo(1) and six Mo(2,2,2,2,2) atoms to form a mixture of face and edge-sharing AlMo12 cuboctahedra. In the second Al site, Al(2) is bonded to six equivalent Mo(1) and six Mo(2,2,2) atoms to form a mixture of face and edge-sharing AlMo12 cuboctahedra.