The crystal structure described by UFeAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 12-coordinate geometry to three equivalent U(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 U site, U(2) is bonded in a 16-coordinate geometry to one U(2), three equivalent U(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 U(2), four equivalent U(1), two equivalent Al(1), and four equivalent Al(2) atoms to form FeU6Al6 cuboctahedra that share corners with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)U6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)U6Al6 cuboctahedra, edges with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)U6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent U(1), four equivalent U(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)U6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)U6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)U6Al6 cuboctahedra, faces with two equivalent Al(2)U6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent U(1), four equivalent U(2), four equivalent Fe(2), and two equivalent Al(1) atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)U6Al6 cuboctahedra, faces with four equivalent Al(2)U6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)U6Al2Fe4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent U(1), three equivalent U(2), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Al(2) atoms to form distorted AlU6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)U6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)U6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)U6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)U6Al6 cuboctahedra, faces with six equivalent Fe(2)U6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)U6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent U(2), four equivalent U(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)U6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)U6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)U6Al6 cuboctahedra, faces with four equivalent Al(2)U6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra. is represented by the CIF card [CIF]
data_UAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.227
_cell_length_c   8.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.596
_symmetry_Int_Tables_number   1
_cell_volume   193.519
_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
  U  U0  1  0.658  0.329  0.545  1.0
  U  U1  1  0.354  0.677  0.417  1.0
  U  U2  1  0.354  0.677  0.083  1.0
  U  U3  1  0.658  0.329  0.955  1.0
  Al  Al4  1  0.994  0.997  0.489  1.0
  Al  Al5  1  0.994  0.997  0.011  1.0
  Al  Al6  1  0.170  0.340  0.750  1.0
  Al  Al7  1  0.170  0.830  0.750  1.0
  Fe  Fe8  1  0.658  0.829  0.750  1.0
  Fe  Fe9  1  0.829  0.657  0.250  1.0
  Fe  Fe10  1  0.829  0.172  0.250  1.0
  Fe  Fe11  1  0.335  0.167  0.250  1.0
[/CIF]
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The crystal structure described by UFeAl crystallizes in the orthorhombic Amm2 space group. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 12-coordinate geometry to three equivalent U(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 U site, U(2) is bonded in a 16-coordinate geometry to one U(2), three equivalent U(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 U(2), four equivalent U(1), two equivalent Al(1), and four equivalent Al(2) atoms to form FeU6Al6 cuboctahedra that share corners with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with eight equivalent Fe(2)U6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)U6Al6 cuboctahedra, edges with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, faces with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra, and faces with eight equivalent Al(2)U6Al4Fe2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent U(1), four equivalent U(2), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with six equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with two equivalent Fe(2)U6Al2Fe4 cuboctahedra, edges with four equivalent Al(2)U6Al4Fe2 cuboctahedra, faces with two equivalent Fe(1)U6Al6 cuboctahedra, faces with two equivalent Al(2)U6Al4Fe2 cuboctahedra, faces with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, and faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent U(1), four equivalent U(2), four equivalent Fe(2), and two equivalent Al(1) atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with eight equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)U6Al6 cuboctahedra, faces with four equivalent Al(2)U6Al4Fe2 cuboctahedra, faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra, and faces with eight equivalent Fe(2)U6Al2Fe4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to three equivalent U(1), three equivalent U(2), one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Al(2) atoms to form distorted AlU6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with two equivalent Fe(1)U6Al6 cuboctahedra, corners with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with six equivalent Al(1)U6Al2Fe4 cuboctahedra, faces with two equivalent Al(1)U6Al2Fe4 cuboctahedra, faces with three equivalent Fe(3)U6Al2Fe4 cuboctahedra, faces with three equivalent Fe(1)U6Al6 cuboctahedra, faces with six equivalent Fe(2)U6Al2Fe4 cuboctahedra, and faces with six equivalent Al(2)U6Al4Fe2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent U(2), four equivalent U(1), two equivalent Fe(1), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with four equivalent Fe(3)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(1)U6Al2Fe4 cuboctahedra, corners with four equivalent Al(2)U6Al4Fe2 cuboctahedra, corners with six equivalent Fe(2)U6Al2Fe4 cuboctahedra, edges with two equivalent Al(2)U6Al4Fe2 cuboctahedra, edges with four equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with two equivalent Fe(2)U6Al2Fe4 cuboctahedra, faces with two equivalent Fe(3)U6Al2Fe4 cuboctahedra, faces with four equivalent Fe(1)U6Al6 cuboctahedra, faces with four equivalent Al(2)U6Al4Fe2 cuboctahedra, and faces with six equivalent Al(1)U6Al2Fe4 cuboctahedra. is represented by the CIF card [CIF]
data_UAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.227
_cell_length_c   8.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.596
_symmetry_Int_Tables_number   1
_cell_volume   193.519
_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
  U  U0  1  0.658  0.329  0.545  1.0
  U  U1  1  0.354  0.677  0.417  1.0
  U  U2  1  0.354  0.677  0.083  1.0
  U  U3  1  0.658  0.329  0.955  1.0
  Al  Al4  1  0.994  0.997  0.489  1.0
  Al  Al5  1  0.994  0.997  0.011  1.0
  Al  Al6  1  0.170  0.340  0.750  1.0
  Al  Al7  1  0.170  0.830  0.750  1.0
  Fe  Fe8  1  0.658  0.829  0.750  1.0
  Fe  Fe9  1  0.829  0.657  0.250  1.0
  Fe  Fe10  1  0.829  0.172  0.250  1.0
  Fe  Fe11  1  0.335  0.167  0.250  1.0
[/CIF]
.