data_ScAl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl2Mo
_chemical_formula_sum   'Sc1 Al2 Mo1'
_cell_volume   66.82
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.83  0.83  0.83  1.0
  Al  Al1  1  0.61  0.61  0.61  1.0
  Mo  Mo2  1  0.22  0.22  0.22  1.0

data_ScAl2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScAl2Mo
_chemical_formula_sum   'Sc3 Al6 Mo3'
_cell_volume   200.47
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Al  Al1  3  0.0  0.0  0.17  1.0
  Al  Al2  3  0.0  0.0  0.39  1.0
  Mo  Mo3  3  0.0  0.0  0.78  1.0

Sc Al Al Mo
ScMoAl2 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted linear geometry to four equivalent Mo(1), one Al(1), and three equivalent Al(2) atoms. There is one shorter (2.46 Å) and three longer (2.91 Å) Sc(1)-Mo(1) bond lengths. The Sc(1)-Al(1) bond length is 1.88 Å. All Sc(1)-Al(2) bond lengths are 2.70 Å. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Al(1), and three equivalent Al(2) atoms. All Mo(1)-Al(1) bond lengths are 2.70 Å. All Mo(1)-Al(2) bond lengths are 2.70 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Sc(1), three equivalent Mo(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 2.46 Å. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Mo(1), and one Al(1) atom.