data_MnAlMo4
_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   MnAlMo4
_chemical_formula_sum   'Mn1 Al1 Mo4'
_cell_volume   96.89
_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
  Mn  Mn1  1  0.82  0.82  0.82  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.73  0.73  0.56  1.0
  Mo  Mo3  1  0.73  0.56  0.73  1.0
  Mo  Mo4  1  0.56  0.73  0.73  1.0
  Mo  Mo5  1  0.56  0.56  0.56  1.0

data_MnAlMo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnAlMo4
_chemical_formula_sum   'Mn3 Al3 Mo12'
_cell_volume   290.66
_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
  Mn  Mn0  3  0.0  0.0  0.18  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Mo  Mo2  9  0.11  0.06  0.33  1.0
  Mo  Mo3  3  0.0  0.0  0.44  1.0

Mn Al Mo Mo Mo Mo
Mn Al Mo Mo Mo Mo 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 2 - - o 1 3 - o - 1 4 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
Mo4MnAl 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 Mn(1) atoms. All Mo(2)-Mo(1) bond lengths are 1.53 Å. All Mo(2)-Mn(1) bond lengths are 3.11 Å. In the second Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), one Mn(1), and one Al(1) atom. Both Mo(1)-Mo(1) bond lengths are 0.89 Å. The Mo(1)-Mn(1) bond length is 1.95 Å. The Mo(1)-Al(1) bond length is 2.47 Å. Mn(1) is bonded to three equivalent Mo(1), three equivalent Mo(2), and one Al(1) atom to form distorted MnAlMo6 pentagonal bipyramids that share corners with six equivalent Mn(1)AlMo6 pentagonal bipyramids and corners with three equivalent Al(1)MnMo3 trigonal pyramids. The Mn(1)-Al(1) bond length is 2.24 Å. Al(1) is bonded to three equivalent Mo(1) and one Mn(1) atom to form AlMnMo3 trigonal pyramids that share corners with three equivalent Mn(1)AlMo6 pentagonal bipyramids.