The material structure described by Lu(Fe0.50Al0.50)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 12-coordinate geometry to three equivalent Lu(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Lu site, Lu(2) is bonded in a 16-coordinate geometry to one Lu(2), three equivalent Lu(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Lu(2), four equivalent Lu(1), two equivalent Al(1), and four equivalent Al(2) atoms to form FeLu6Al6 cuboctahedra that share corners with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Lu6Al6 cuboctahedra, edges with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)Lu6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Lu(1), four equivalent Lu(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms to form distorted FeLu6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Lu6Al6 cuboctahedra, faces with two equivalent Al(2)Lu6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Lu(1), four equivalent Lu(2), four equivalent Fe(2), and two equivalent Al(1) atoms to form distorted FeLu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Lu6Al6 cuboctahedra, faces with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Lu6Al2Fe4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Lu(1), three equivalent Lu(2), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Al(2) atoms to form distorted AlLu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Lu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Lu6Al6 cuboctahedra, faces with six equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Lu6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Lu(2), four equivalent Lu(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlLu6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Lu6Al6 cuboctahedra, faces with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_LuAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   8.578
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.516
_symmetry_Int_Tables_number   1
_cell_volume   208.454
_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
  Lu  Lu0  1  0.333  0.333  0.553  1.0
  Lu  Lu1  1  0.669  0.669  0.426  1.0
  Lu  Lu2  1  0.669  0.669  0.074  1.0
  Lu  Lu3  1  0.333  0.333  0.947  1.0
  Al  Al4  1  0.996  0.996  0.488  1.0
  Al  Al5  1  0.996  0.996  0.012  1.0
  Al  Al6  1  0.834  0.343  0.750  1.0
  Al  Al7  1  0.343  0.834  0.750  1.0
  Fe  Fe8  1  0.836  0.836  0.750  1.0
  Fe  Fe9  1  0.176  0.644  0.250  1.0
  Fe  Fe10  1  0.644  0.176  0.250  1.0
  Fe  Fe11  1  0.173  0.173  0.250  1.0
[/CIF]
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The material structure described by Lu(Fe0.50Al0.50)2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 12-coordinate geometry to three equivalent Lu(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Lu site, Lu(2) is bonded in a 16-coordinate geometry to one Lu(2), three equivalent Lu(1), one Fe(1), two equivalent Fe(3), four equivalent Fe(2), two equivalent Al(2), and three equivalent Al(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Lu(2), four equivalent Lu(1), two equivalent Al(1), and four equivalent Al(2) atoms to form FeLu6Al6 cuboctahedra that share corners with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Lu6Al6 cuboctahedra, edges with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)Lu6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Lu(1), four equivalent Lu(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms to form distorted FeLu6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)Lu6Al6 cuboctahedra, faces with two equivalent Al(2)Lu6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Lu(1), four equivalent Lu(2), four equivalent Fe(2), and two equivalent Al(1) atoms to form distorted FeLu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Lu6Al6 cuboctahedra, faces with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)Lu6Al2Fe4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent Lu(1), three equivalent Lu(2), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Al(2) atoms to form distorted AlLu6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)Lu6Al6 cuboctahedra, corners with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)Lu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)Lu6Al6 cuboctahedra, faces with six equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)Lu6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Lu(2), four equivalent Lu(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlLu6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)Lu6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)Lu6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)Lu6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)Lu6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)Lu6Al6 cuboctahedra, faces with four equivalent Al(2)Lu6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)Lu6Al2Fe4 cuboctahedra. is represented by the CIF file [CIF]
data_LuAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   5.283
_cell_length_c   8.578
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.516
_symmetry_Int_Tables_number   1
_cell_volume   208.454
_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
  Lu  Lu0  1  0.333  0.333  0.553  1.0
  Lu  Lu1  1  0.669  0.669  0.426  1.0
  Lu  Lu2  1  0.669  0.669  0.074  1.0
  Lu  Lu3  1  0.333  0.333  0.947  1.0
  Al  Al4  1  0.996  0.996  0.488  1.0
  Al  Al5  1  0.996  0.996  0.012  1.0
  Al  Al6  1  0.834  0.343  0.750  1.0
  Al  Al7  1  0.343  0.834  0.750  1.0
  Fe  Fe8  1  0.836  0.836  0.750  1.0
  Fe  Fe9  1  0.176  0.644  0.250  1.0
  Fe  Fe10  1  0.644  0.176  0.250  1.0
  Fe  Fe11  1  0.173  0.173  0.250  1.0
[/CIF]
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