The material structure described by Al12FeMn crystallizes in the orthorhombic Amm2 space group. Mn(1) is bonded in a distorted q6 geometry to two equivalent Al(5), four equivalent Al(2), and four equivalent Al(3) atoms. Fe(1) is bonded in a distorted q6 geometry to two equivalent Al(4), four equivalent Al(1), and four equivalent Al(3) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and four equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent Mn(1), one Al(2), four equivalent Al(3), and four equivalent Al(5) atoms. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mn(1), one Fe(1), one Al(3), two equivalent Al(1), two equivalent Al(2), two equivalent Al(4), and two equivalent Al(5) atoms. In the fourth Al site, Al(4) is bonded in a 1-coordinate geometry to one Fe(1), one Al(5), and four equivalent Al(3) atoms. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mn(1), one Al(4), one Al(5), four equivalent Al(2), and four equivalent Al(3) atoms. is represented by the CIF file [CIF]
data_MnAl12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.898
_cell_length_b   4.898
_cell_length_c   8.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.558
_symmetry_Int_Tables_number   1
_cell_volume   206.507
_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  Mn0  1  0.537  0.537  0.750  1.0
  Al  Al1  1  0.972  0.606  0.250  1.0
  Al  Al2  1  0.393  0.027  0.750  1.0
  Al  Al3  1  0.027  0.393  0.750  1.0
  Al  Al4  1  0.606  0.972  0.250  1.0
  Al  Al5  1  0.676  0.326  0.499  1.0
  Al  Al6  1  0.676  0.326  0.001  1.0
  Al  Al7  1  0.326  0.676  0.499  1.0
  Al  Al8  1  0.326  0.676  0.001  1.0
  Al  Al9  1  0.146  0.146  0.401  1.0
  Al  Al10  1  0.855  0.855  0.600  1.0
  Al  Al11  1  0.146  0.146  0.099  1.0
  Al  Al12  1  0.855  0.855  0.900  1.0
  Fe  Fe13  1  0.461  0.461  0.250  1.0
[/CIF]
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The material structure described by Al12FeMn crystallizes in the orthorhombic Amm2 space group. Mn(1) is bonded in a distorted q6 geometry to two equivalent Al(5), four equivalent Al(2), and four equivalent Al(3) atoms. Fe(1) is bonded in a distorted q6 geometry to two equivalent Al(4), four equivalent Al(1), and four equivalent Al(3) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and four equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent Mn(1), one Al(2), four equivalent Al(3), and four equivalent Al(5) atoms. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mn(1), one Fe(1), one Al(3), two equivalent Al(1), two equivalent Al(2), two equivalent Al(4), and two equivalent Al(5) atoms. In the fourth Al site, Al(4) is bonded in a 1-coordinate geometry to one Fe(1), one Al(5), and four equivalent Al(3) atoms. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mn(1), one Al(4), one Al(5), four equivalent Al(2), and four equivalent Al(3) atoms. is represented by the CIF file [CIF]
data_MnAl12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.898
_cell_length_b   4.898
_cell_length_c   8.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.558
_symmetry_Int_Tables_number   1
_cell_volume   206.507
_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  Mn0  1  0.537  0.537  0.750  1.0
  Al  Al1  1  0.972  0.606  0.250  1.0
  Al  Al2  1  0.393  0.027  0.750  1.0
  Al  Al3  1  0.027  0.393  0.750  1.0
  Al  Al4  1  0.606  0.972  0.250  1.0
  Al  Al5  1  0.676  0.326  0.499  1.0
  Al  Al6  1  0.676  0.326  0.001  1.0
  Al  Al7  1  0.326  0.676  0.499  1.0
  Al  Al8  1  0.326  0.676  0.001  1.0
  Al  Al9  1  0.146  0.146  0.401  1.0
  Al  Al10  1  0.855  0.855  0.600  1.0
  Al  Al11  1  0.146  0.146  0.099  1.0
  Al  Al12  1  0.855  0.855  0.900  1.0
  Fe  Fe13  1  0.461  0.461  0.250  1.0
[/CIF]
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