The compound described by CuAl crystallizes in the triclinic P-1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), two equivalent Al(2), and four equivalent Al(3) atoms. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(3), one Al(1), three equivalent Al(2), and three equivalent Al(3) atoms. In the third Cu site, Cu(3) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(2), two equivalent Al(1), two equivalent Al(2), and three equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent Cu(2) and four equivalent Cu(3) atoms. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to one Cu(1), two equivalent Cu(3), and three equivalent Cu(2) atoms. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Cu(1), three equivalent Cu(2), and three equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.056
_cell_length_b   6.315
_cell_length_c   6.325
_cell_angle_alpha   65.487
_cell_angle_beta   71.362
_cell_angle_gamma   71.438
_symmetry_Int_Tables_number   1
_cell_volume   136.379
_cell_formula_units_Z   5
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
  Al  Al0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.845  0.460  0.850  1.0
  Al  Al2  1  0.155  0.540  0.150  1.0
  Al  Al3  1  0.623  0.994  0.761  1.0
  Al  Al4  1  0.377  0.006  0.239  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.740  0.242  0.276  1.0
  Cu  Cu7  1  0.260  0.758  0.724  1.0
  Cu  Cu8  1  0.891  0.773  0.446  1.0
  Cu  Cu9  1  0.109  0.227  0.554  1.0
[/CIF]
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The compound described by CuAl crystallizes in the triclinic P-1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), two equivalent Al(2), and four equivalent Al(3) atoms. In the second Cu site, Cu(2) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(3), one Al(1), three equivalent Al(2), and three equivalent Al(3) atoms. In the third Cu site, Cu(3) is bonded in a 11-coordinate geometry to one Cu(1), three equivalent Cu(2), two equivalent Al(1), two equivalent Al(2), and three equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent Cu(2) and four equivalent Cu(3) atoms. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to one Cu(1), two equivalent Cu(3), and three equivalent Cu(2) atoms. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Cu(1), three equivalent Cu(2), and three equivalent Cu(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.056
_cell_length_b   6.315
_cell_length_c   6.325
_cell_angle_alpha   65.487
_cell_angle_beta   71.362
_cell_angle_gamma   71.438
_symmetry_Int_Tables_number   1
_cell_volume   136.379
_cell_formula_units_Z   5
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
  Al  Al0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.845  0.460  0.850  1.0
  Al  Al2  1  0.155  0.540  0.150  1.0
  Al  Al3  1  0.623  0.994  0.761  1.0
  Al  Al4  1  0.377  0.006  0.239  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.740  0.242  0.276  1.0
  Cu  Cu7  1  0.260  0.758  0.724  1.0
  Cu  Cu8  1  0.891  0.773  0.446  1.0
  Cu  Cu9  1  0.109  0.227  0.554  1.0
[/CIF]
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