data_MnAl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl4
_chemical_formula_sum   'Mn4 Al16'
_cell_volume   319.87
_cell_formula_units_Z   4
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  Mn16  1  0.07  0.07  0.07  1.0
  Mn  Mn17  1  0.76  0.24  0.24  1.0
  Mn  Mn18  1  0.24  0.76  0.24  1.0
  Mn  Mn19  1  0.24  0.24  0.76  1.0
  Al  Al0  1  0.65  0.65  0.65  1.0
  Al  Al1  1  0.34  0.66  0.66  1.0
  Al  Al2  1  0.66  0.34  0.66  1.0
  Al  Al3  1  0.66  0.66  0.34  1.0
  Al  Al4  1  0.0  0.0  0.72  1.0
  Al  Al5  1  0.0  0.0  0.9  1.0
  Al  Al6  1  0.0  0.72  0.0  1.0
  Al  Al7  1  0.0  0.9  0.0  1.0
  Al  Al8  1  0.72  0.0  0.0  1.0
  Al  Al9  1  0.9  0.0  0.0  1.0
  Al  Al10  1  0.31  0.0  0.15  1.0
  Al  Al11  1  0.0  0.31  0.15  1.0
  Al  Al12  1  0.0  0.15  0.31  1.0
  Al  Al13  1  0.31  0.15  0.0  1.0
  Al  Al14  1  0.15  0.31  0.0  1.0
  Al  Al15  1  0.15  0.0  0.31  1.0

data_MnAl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.19
_cell_length_b   12.19
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnAl4
_chemical_formula_sum   'Mn12 Al48'
_cell_volume   959.62
_cell_formula_units_Z   12
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+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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.01  0.51  0.75  1.0
  Mn  Mn1  3  0.0  0.0  0.07  1.0
  Al  Al2  18  0.0  0.15  0.15  1.0
  Al  Al3  9  0.03  0.07  0.97  1.0
  Al  Al4  9  0.09  0.19  0.91  1.0
  Al  Al5  9  0.11  0.22  0.55  1.0
  Al  Al6  3  0.0  0.0  0.65  1.0

Mn Mn Mn Mn Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al
Mn Mn Mn Mn Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al 0 9 o o - 0 13 - o o 0 11 o - o 0 14 o o o 0 15 o o o 0 16 o o o 0 17 o o o 0 18 o o o 0 19 o o o 1 12 o o o 1 16 + o o 1 15 + o o 2 10 o o o 2 14 o + o 2 19 o + o 3 8 o o o 3 18 o o + 3 17 o o + 4 12 o + + 4 5 o o o 4 6 o o o 4 8 + + o 4 7 o o o 4 9 + + o 4 10 + o + 4 13 o + + 4 11 + o + 5 12 o + + 6 10 + o + 7 8 + + o 8 9 o o o 8 17 o o + 8 18 o o + 9 13 - o + 9 11 o - + 9 17 o o + 9 18 o o + 10 11 o o o 10 14 o + o 10 19 o + o 11 13 - + o 11 14 o + o 11 19 o + o 12 13 o o o 12 15 + o o 12 16 + o o 13 15 + o o 13 16 + o o 14 17 o o o 14 19 o o o 15 16 o o o 15 18 o o o 16 19 o o o 17 18 o o o 
Al4Mn crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to three equivalent Al(4) and six equivalent Al(5) atoms. All Mn(1)-Al(4) bond lengths are 1.04 Å. All Mn(1)-Al(5) bond lengths are 1.98 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Al(3), two equivalent Al(2), and four equivalent Al(5) atoms. The Mn(2)-Al(3) bond length is 1.90 Å. Both Mn(2)-Al(2) bond lengths are 3.37 Å. There are two shorter (2.06 Å) and two longer (2.96 Å) Mn(2)-Al(5) bond lengths. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al(2) atoms. All Al(1)-Al(2) bond lengths are 2.39 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to two equivalent Mn(2), one Al(1), and one Al(3) atom. The Al(2)-Al(3) bond length is 2.64 Å. In the third Al site, Al(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2), one Al(2), one Al(4), and two equivalent Al(5) atoms. The Al(3)-Al(4) bond length is 1.37 Å. Both Al(3)-Al(5) bond lengths are 2.11 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Mn(1), one Al(3), and two equivalent Al(5) atoms. Both Al(4)-Al(5) bond lengths are 1.92 Å. In the fifth Al site, Al(5) is bonded in a 7-coordinate geometry to one Mn(1), two equivalent Mn(2), one Al(3), one Al(4), and two equivalent Al(5) atoms. Both Al(5)-Al(5) bond lengths are 1.88 Å.