The material structure described by Li6Cu8Al13 is sigma phase CrFe, different elements used to distinguish Wyckoff positions-derived structured and crystallizes in the tetragonal P4/mbm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 15-coordinate geometry to one Li(1), two equivalent Li(3), four equivalent Cu(1), two equivalent Al(2), two equivalent Al(4), and four equivalent Al(3) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to one Li(3), four equivalent Cu(1), one Al(3), two equivalent Al(1), two equivalent Al(4), and four equivalent Al(2) atoms. In the third Li site, Li(3) is bonded in a 15-coordinate geometry to one Li(2), two equivalent Li(1), four equivalent Cu(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Cu(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Cu(1), one Al(3), one Al(4), one Al(5), two equivalent Al(1), and two equivalent Al(2) atoms. There are five inequivalent Al sites. In the first Al site, Al(4) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Al site, Al(5) is bonded in a 20-coordinate geometry to eight equivalent Cu(1), four equivalent Al(2), and eight equivalent Al(1) atoms. In the third Al site, Al(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(5) atoms. In the fourth Al site, Al(2) is bonded in a 11-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), four equivalent Cu(1), one Al(2), one Al(4), one Al(5), and two equivalent Al(1) atoms. In the fifth Al site, Al(3) is bonded in a 14-coordinate geometry to one Li(2), two equivalent Li(3), four equivalent Li(1), four equivalent Cu(1), one Al(3), and two equivalent Al(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Al13Cu8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.958
_cell_length_b   12.714
_cell_length_c   12.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   801.436
_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
  Li  Li0  1  0.000  0.583  0.083  1.0
  Li  Li1  1  0.000  0.417  0.917  1.0
  Li  Li2  1  0.000  0.917  0.583  1.0
  Li  Li3  1  0.000  0.083  0.417  1.0
  Li  Li4  1  0.500  0.216  0.716  1.0
  Li  Li5  1  0.500  0.784  0.284  1.0
  Li  Li6  1  0.500  0.284  0.216  1.0
  Li  Li7  1  0.500  0.716  0.784  1.0
  Li  Li8  1  0.500  0.642  0.142  1.0
  Li  Li9  1  0.500  0.358  0.858  1.0
  Li  Li10  1  0.500  0.858  0.642  1.0
  Li  Li11  1  0.500  0.142  0.358  1.0
  Al  Al12  1  0.500  0.094  0.117  1.0
  Al  Al13  1  0.500  0.906  0.883  1.0
  Al  Al14  1  0.500  0.883  0.094  1.0
  Al  Al15  1  0.500  0.406  0.617  1.0
  Al  Al16  1  0.500  0.117  0.906  1.0
  Al  Al17  1  0.500  0.594  0.383  1.0
  Al  Al18  1  0.500  0.617  0.594  1.0
  Al  Al19  1  0.500  0.383  0.406  1.0
  Al  Al20  1  0.000  0.150  0.193  1.0
  Al  Al21  1  0.000  0.850  0.807  1.0
  Al  Al22  1  0.000  0.807  0.150  1.0
  Al  Al23  1  0.000  0.350  0.693  1.0
  Al  Al24  1  0.000  0.193  0.850  1.0
  Al  Al25  1  0.000  0.650  0.307  1.0
  Al  Al26  1  0.000  0.693  0.650  1.0
  Al  Al27  1  0.000  0.307  0.350  1.0
  Al  Al28  1  0.500  0.074  0.574  1.0
  Al  Al29  1  0.500  0.926  0.426  1.0
  Al  Al30  1  0.500  0.426  0.074  1.0
  Al  Al31  1  0.500  0.574  0.926  1.0
  Al  Al32  1  0.000  0.137  0.637  1.0
  Al  Al33  1  0.000  0.863  0.363  1.0
  Al  Al34  1  0.000  0.363  0.137  1.0
  Al  Al35  1  0.000  0.637  0.863  1.0
  Al  Al36  1  0.000  0.000  0.000  1.0
  Al  Al37  1  0.000  0.500  0.500  1.0
  Cu  Cu38  1  0.251  0.243  0.023  1.0
  Cu  Cu39  1  0.749  0.757  0.977  1.0
  Cu  Cu40  1  0.251  0.757  0.977  1.0
  Cu  Cu41  1  0.251  0.977  0.243  1.0
  Cu  Cu42  1  0.749  0.257  0.523  1.0
  Cu  Cu43  1  0.749  0.243  0.023  1.0
  Cu  Cu44  1  0.749  0.023  0.757  1.0
  Cu  Cu45  1  0.251  0.743  0.477  1.0
  Cu  Cu46  1  0.251  0.023  0.757  1.0
  Cu  Cu47  1  0.749  0.743  0.477  1.0
  Cu  Cu48  1  0.749  0.977  0.243  1.0
  Cu  Cu49  1  0.251  0.257  0.523  1.0
  Cu  Cu50  1  0.749  0.523  0.743  1.0
  Cu  Cu51  1  0.251  0.477  0.257  1.0
  Cu  Cu52  1  0.749  0.477  0.257  1.0
  Cu  Cu53  1  0.251  0.523  0.743  1.0
[/CIF]
.
The material structure described by Li6Cu8Al13 is sigma phase CrFe, different elements used to distinguish Wyckoff positions-derived structured and crystallizes in the tetragonal P4/mbm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 15-coordinate geometry to one Li(1), two equivalent Li(3), four equivalent Cu(1), two equivalent Al(2), two equivalent Al(4), and four equivalent Al(3) atoms. In the second Li site, Li(2) is bonded in a 14-coordinate geometry to one Li(3), four equivalent Cu(1), one Al(3), two equivalent Al(1), two equivalent Al(4), and four equivalent Al(2) atoms. In the third Li site, Li(3) is bonded in a 15-coordinate geometry to one Li(2), two equivalent Li(1), four equivalent Cu(1), two equivalent Al(1), two equivalent Al(3), and four equivalent Al(2) atoms. Cu(1) is bonded in a 11-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Cu(1), one Al(3), one Al(4), one Al(5), two equivalent Al(1), and two equivalent Al(2) atoms. There are five inequivalent Al sites. In the first Al site, Al(4) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(2), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the second Al site, Al(5) is bonded in a 20-coordinate geometry to eight equivalent Cu(1), four equivalent Al(2), and eight equivalent Al(1) atoms. In the third Al site, Al(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), four equivalent Cu(1), two equivalent Al(2), and two equivalent Al(5) atoms. In the fourth Al site, Al(2) is bonded in a 11-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), four equivalent Cu(1), one Al(2), one Al(4), one Al(5), and two equivalent Al(1) atoms. In the fifth Al site, Al(3) is bonded in a 14-coordinate geometry to one Li(2), two equivalent Li(3), four equivalent Li(1), four equivalent Cu(1), one Al(3), and two equivalent Al(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Al13Cu8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.958
_cell_length_b   12.714
_cell_length_c   12.714
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   801.436
_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
  Li  Li0  1  0.000  0.583  0.083  1.0
  Li  Li1  1  0.000  0.417  0.917  1.0
  Li  Li2  1  0.000  0.917  0.583  1.0
  Li  Li3  1  0.000  0.083  0.417  1.0
  Li  Li4  1  0.500  0.216  0.716  1.0
  Li  Li5  1  0.500  0.784  0.284  1.0
  Li  Li6  1  0.500  0.284  0.216  1.0
  Li  Li7  1  0.500  0.716  0.784  1.0
  Li  Li8  1  0.500  0.642  0.142  1.0
  Li  Li9  1  0.500  0.358  0.858  1.0
  Li  Li10  1  0.500  0.858  0.642  1.0
  Li  Li11  1  0.500  0.142  0.358  1.0
  Al  Al12  1  0.500  0.094  0.117  1.0
  Al  Al13  1  0.500  0.906  0.883  1.0
  Al  Al14  1  0.500  0.883  0.094  1.0
  Al  Al15  1  0.500  0.406  0.617  1.0
  Al  Al16  1  0.500  0.117  0.906  1.0
  Al  Al17  1  0.500  0.594  0.383  1.0
  Al  Al18  1  0.500  0.617  0.594  1.0
  Al  Al19  1  0.500  0.383  0.406  1.0
  Al  Al20  1  0.000  0.150  0.193  1.0
  Al  Al21  1  0.000  0.850  0.807  1.0
  Al  Al22  1  0.000  0.807  0.150  1.0
  Al  Al23  1  0.000  0.350  0.693  1.0
  Al  Al24  1  0.000  0.193  0.850  1.0
  Al  Al25  1  0.000  0.650  0.307  1.0
  Al  Al26  1  0.000  0.693  0.650  1.0
  Al  Al27  1  0.000  0.307  0.350  1.0
  Al  Al28  1  0.500  0.074  0.574  1.0
  Al  Al29  1  0.500  0.926  0.426  1.0
  Al  Al30  1  0.500  0.426  0.074  1.0
  Al  Al31  1  0.500  0.574  0.926  1.0
  Al  Al32  1  0.000  0.137  0.637  1.0
  Al  Al33  1  0.000  0.863  0.363  1.0
  Al  Al34  1  0.000  0.363  0.137  1.0
  Al  Al35  1  0.000  0.637  0.863  1.0
  Al  Al36  1  0.000  0.000  0.000  1.0
  Al  Al37  1  0.000  0.500  0.500  1.0
  Cu  Cu38  1  0.251  0.243  0.023  1.0
  Cu  Cu39  1  0.749  0.757  0.977  1.0
  Cu  Cu40  1  0.251  0.757  0.977  1.0
  Cu  Cu41  1  0.251  0.977  0.243  1.0
  Cu  Cu42  1  0.749  0.257  0.523  1.0
  Cu  Cu43  1  0.749  0.243  0.023  1.0
  Cu  Cu44  1  0.749  0.023  0.757  1.0
  Cu  Cu45  1  0.251  0.743  0.477  1.0
  Cu  Cu46  1  0.251  0.023  0.757  1.0
  Cu  Cu47  1  0.749  0.743  0.477  1.0
  Cu  Cu48  1  0.749  0.977  0.243  1.0
  Cu  Cu49  1  0.251  0.257  0.523  1.0
  Cu  Cu50  1  0.749  0.523  0.743  1.0
  Cu  Cu51  1  0.251  0.477  0.257  1.0
  Cu  Cu52  1  0.749  0.477  0.257  1.0
  Cu  Cu53  1  0.251  0.523  0.743  1.0
[/CIF]
.