The compound described by U2FeAl20 crystallizes in the tetragonal I-42m space group. U(1) is bonded in a 15-coordinate geometry to one Al(6), two equivalent Al(1), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(7), and four equivalent Al(2) atoms. Fe(1) is bonded in a distorted q6 geometry to two equivalent Al(8), four equivalent Al(3), and four equivalent Al(5) atoms. There are eight inequivalent Al sites. In the first Al site, Al(8) is bonded in a 10-coordinate geometry to two equivalent Fe(1), four equivalent Al(3), and four equivalent Al(5) atoms. In the second Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(5) atoms. In the third Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent U(1), one Al(1), one Al(2), one Al(4), one Al(6), one Al(7), two equivalent Al(3), and two equivalent Al(5) atoms. In the fourth Al site, Al(3) is bonded in a 10-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(3), one Al(7), one Al(8), two equivalent Al(2), and two equivalent Al(5) atoms. In the fifth Al site, Al(4) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(6) atoms. In the sixth Al site, Al(5) is bonded in a 1-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(4), one Al(8), two equivalent Al(2), and two equivalent Al(3) atoms. In the seventh Al site, Al(6) is bonded in a linear geometry to two equivalent U(1), four equivalent Al(2), and four equivalent Al(4) atoms. In the eighth Al site, Al(7) is bonded in a 8-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(7) atoms. is represented by the CIF card [CIF]
data_U2Al20Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.254
_cell_length_b   10.254
_cell_length_c   10.254
_cell_angle_alpha   103.988
_cell_angle_beta   103.988
_cell_angle_gamma   121.101
_symmetry_Int_Tables_number   1
_cell_volume   803.836
_cell_formula_units_Z   2
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  0.586  0.586  0.675  1.0
  U  U1  1  0.414  0.089  0.000  1.0
  U  U2  1  0.089  0.414  0.000  1.0
  U  U3  1  0.911  0.911  0.325  1.0
  Al  Al4  1  0.751  0.225  0.000  1.0
  Al  Al5  1  0.493  0.346  0.326  1.0
  Al  Al6  1  0.042  0.449  0.270  1.0
  Al  Al7  1  0.500  0.653  0.153  1.0
  Al  Al8  1  0.833  0.507  0.853  1.0
  Al  Al9  1  0.736  0.323  0.268  1.0
  Al  Al10  1  0.743  0.743  0.000  1.0
  Al  Al11  1  0.346  0.493  0.326  1.0
  Al  Al12  1  0.264  0.532  0.587  1.0
  Al  Al13  1  0.849  0.000  0.849  1.0
  Al  Al14  1  0.821  0.551  0.593  1.0
  Al  Al15  1  0.323  0.736  0.268  1.0
  Al  Al16  1  0.772  0.179  0.730  1.0
  Al  Al17  1  0.249  0.249  0.474  1.0
  Al  Al18  1  0.980  0.654  0.147  1.0
  Al  Al19  1  0.257  0.257  0.000  1.0
  Al  Al20  1  0.151  0.000  0.151  1.0
  Al  Al21  1  0.020  0.167  0.674  1.0
  Al  Al22  1  0.225  0.751  0.000  1.0
  Al  Al23  1  0.179  0.772  0.730  1.0
  Al  Al24  1  0.347  0.500  0.847  1.0
  Al  Al25  1  0.000  0.849  0.849  1.0
  Al  Al26  1  0.228  0.958  0.407  1.0
  Al  Al27  1  0.551  0.821  0.593  1.0
  Al  Al28  1  0.677  0.945  0.413  1.0
  Al  Al29  1  0.507  0.833  0.853  1.0
  Al  Al30  1  0.532  0.264  0.587  1.0
  Al  Al31  1  0.750  0.250  0.500  1.0
  Al  Al32  1  0.945  0.677  0.413  1.0
  Al  Al33  1  0.167  0.020  0.674  1.0
  Al  Al34  1  0.653  0.500  0.153  1.0
  Al  Al35  1  0.000  0.151  0.151  1.0
  Al  Al36  1  0.775  0.775  0.526  1.0
  Al  Al37  1  0.468  0.055  0.732  1.0
  Al  Al38  1  0.500  0.347  0.847  1.0
  Al  Al39  1  0.654  0.980  0.147  1.0
  Al  Al40  1  0.055  0.468  0.732  1.0
  Al  Al41  1  0.958  0.228  0.407  1.0
  Al  Al42  1  0.449  0.042  0.270  1.0
  Al  Al43  1  0.250  0.750  0.500  1.0
  Fe  Fe44  1  0.000  0.500  0.500  1.0
  Fe  Fe45  1  0.500  0.000  0.500  1.0
[/CIF]
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The compound described by U2FeAl20 crystallizes in the tetragonal I-42m space group. U(1) is bonded in a 15-coordinate geometry to one Al(6), two equivalent Al(1), two equivalent Al(3), two equivalent Al(4), two equivalent Al(5), two equivalent Al(7), and four equivalent Al(2) atoms. Fe(1) is bonded in a distorted q6 geometry to two equivalent Al(8), four equivalent Al(3), and four equivalent Al(5) atoms. There are eight inequivalent Al sites. In the first Al site, Al(8) is bonded in a 10-coordinate geometry to two equivalent Fe(1), four equivalent Al(3), and four equivalent Al(5) atoms. In the second Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(5) atoms. In the third Al site, Al(2) is bonded in a 11-coordinate geometry to two equivalent U(1), one Al(1), one Al(2), one Al(4), one Al(6), one Al(7), two equivalent Al(3), and two equivalent Al(5) atoms. In the fourth Al site, Al(3) is bonded in a 10-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(3), one Al(7), one Al(8), two equivalent Al(2), and two equivalent Al(5) atoms. In the fifth Al site, Al(4) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(4), two equivalent Al(5), and two equivalent Al(6) atoms. In the sixth Al site, Al(5) is bonded in a 1-coordinate geometry to one U(1), one Fe(1), one Al(1), one Al(4), one Al(8), two equivalent Al(2), and two equivalent Al(3) atoms. In the seventh Al site, Al(6) is bonded in a linear geometry to two equivalent U(1), four equivalent Al(2), and four equivalent Al(4) atoms. In the eighth Al site, Al(7) is bonded in a 8-coordinate geometry to two equivalent U(1), two equivalent Al(2), two equivalent Al(3), and two equivalent Al(7) atoms. is represented by the CIF card [CIF]
data_U2Al20Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.254
_cell_length_b   10.254
_cell_length_c   10.254
_cell_angle_alpha   103.988
_cell_angle_beta   103.988
_cell_angle_gamma   121.101
_symmetry_Int_Tables_number   1
_cell_volume   803.836
_cell_formula_units_Z   2
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  0.586  0.586  0.675  1.0
  U  U1  1  0.414  0.089  0.000  1.0
  U  U2  1  0.089  0.414  0.000  1.0
  U  U3  1  0.911  0.911  0.325  1.0
  Al  Al4  1  0.751  0.225  0.000  1.0
  Al  Al5  1  0.493  0.346  0.326  1.0
  Al  Al6  1  0.042  0.449  0.270  1.0
  Al  Al7  1  0.500  0.653  0.153  1.0
  Al  Al8  1  0.833  0.507  0.853  1.0
  Al  Al9  1  0.736  0.323  0.268  1.0
  Al  Al10  1  0.743  0.743  0.000  1.0
  Al  Al11  1  0.346  0.493  0.326  1.0
  Al  Al12  1  0.264  0.532  0.587  1.0
  Al  Al13  1  0.849  0.000  0.849  1.0
  Al  Al14  1  0.821  0.551  0.593  1.0
  Al  Al15  1  0.323  0.736  0.268  1.0
  Al  Al16  1  0.772  0.179  0.730  1.0
  Al  Al17  1  0.249  0.249  0.474  1.0
  Al  Al18  1  0.980  0.654  0.147  1.0
  Al  Al19  1  0.257  0.257  0.000  1.0
  Al  Al20  1  0.151  0.000  0.151  1.0
  Al  Al21  1  0.020  0.167  0.674  1.0
  Al  Al22  1  0.225  0.751  0.000  1.0
  Al  Al23  1  0.179  0.772  0.730  1.0
  Al  Al24  1  0.347  0.500  0.847  1.0
  Al  Al25  1  0.000  0.849  0.849  1.0
  Al  Al26  1  0.228  0.958  0.407  1.0
  Al  Al27  1  0.551  0.821  0.593  1.0
  Al  Al28  1  0.677  0.945  0.413  1.0
  Al  Al29  1  0.507  0.833  0.853  1.0
  Al  Al30  1  0.532  0.264  0.587  1.0
  Al  Al31  1  0.750  0.250  0.500  1.0
  Al  Al32  1  0.945  0.677  0.413  1.0
  Al  Al33  1  0.167  0.020  0.674  1.0
  Al  Al34  1  0.653  0.500  0.153  1.0
  Al  Al35  1  0.000  0.151  0.151  1.0
  Al  Al36  1  0.775  0.775  0.526  1.0
  Al  Al37  1  0.468  0.055  0.732  1.0
  Al  Al38  1  0.500  0.347  0.847  1.0
  Al  Al39  1  0.654  0.980  0.147  1.0
  Al  Al40  1  0.055  0.468  0.732  1.0
  Al  Al41  1  0.958  0.228  0.407  1.0
  Al  Al42  1  0.449  0.042  0.270  1.0
  Al  Al43  1  0.250  0.750  0.500  1.0
  Fe  Fe44  1  0.000  0.500  0.500  1.0
  Fe  Fe45  1  0.500  0.000  0.500  1.0
[/CIF]
.