data_AlCrMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrMo4
_chemical_formula_sum   'Al1 Cr1 Mo4'
_cell_volume   97.4
_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  0.0  1.0
  Cr  Cr1  1  0.83  0.83  0.83  1.0
  Mo  Mo2  1  0.74  0.74  0.57  1.0
  Mo  Mo3  1  0.74  0.57  0.74  1.0
  Mo  Mo4  1  0.57  0.74  0.74  1.0
  Mo  Mo5  1  0.57  0.57  0.57  1.0

data_AlCrMo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlCrMo4
_chemical_formula_sum   'Al3 Cr3 Mo12'
_cell_volume   292.2
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.17  1.0
  Mo  Mo2  9  0.12  0.06  0.32  1.0
  Mo  Mo3  3  0.0  0.0  0.43  1.0

Al Cr Mo Mo Mo Mo
Mo4CrAl crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Cr(1) atoms. All Mo(2)-Mo(1) bond lengths are 1.55 Å. All Mo(2)-Cr(1) bond lengths are 3.12 Å. In the second Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), one Cr(1), and one Al(1) atom. Both Mo(1)-Mo(1) bond lengths are 0.90 Å. The Mo(1)-Cr(1) bond length is 1.91 Å. The Mo(1)-Al(1) bond length is 2.47 Å. Cr(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and one Al(1) atom. The Cr(1)-Al(1) bond length is 2.20 Å. Al(1) is bonded in a trigonal pyramidal geometry to three equivalent Mo(1) and one Cr(1) atom.