data_MnAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   3.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlFe
_chemical_formula_sum   'Mn1 Al1 Fe1'
_cell_volume   40.33
_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  Mn2  1  0.36  0.36  0.36  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.72  0.72  0.72  1.0

data_MnAlFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   9.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnAlFe
_chemical_formula_sum   'Mn3 Al3 Fe3'
_cell_volume   120.98
_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  0.64  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.28  1.0

Mn Al Fe
FeMnAl crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted hexagonal planar geometry to three equivalent Fe(1) and three equivalent Al(1) atoms. All Mn(1)-Fe(1) bond lengths are 2.24 Å. All Mn(1)-Al(1) bond lengths are 2.24 Å. Fe(1) is bonded to three equivalent Mn(1) and four equivalent Al(1) atoms to form distorted FeMn3Al4 hexagonal pyramids that share corners with three equivalent Al(1)Mn3Fe4 hexagonal pyramids, corners with six equivalent Fe(1)Mn3Al4 hexagonal pyramids, edges with three equivalent Al(1)Mn3Fe4 hexagonal pyramids, and edges with six equivalent Fe(1)Mn3Al4 hexagonal pyramids. There are three shorter (2.28 Å) and one longer (2.62 Å) Fe(1)-Al(1) bond length. Al(1) is bonded to three equivalent Mn(1) and four equivalent Fe(1) atoms to form distorted AlMn3Fe4 hexagonal pyramids that share corners with three equivalent Fe(1)Mn3Al4 hexagonal pyramids, corners with six equivalent Al(1)Mn3Fe4 hexagonal pyramids, edges with three equivalent Fe(1)Mn3Al4 hexagonal pyramids, and edges with six equivalent Al(1)Mn3Fe4 hexagonal pyramids.