The compound described by Al(CuSe2)3 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, and corners with two equivalent Al(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Al(1)Se4 tetrahedra. Al(1) is bonded to four equivalent Se(2) atoms to form AlSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Cu(2)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_Al(CuSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.029
_cell_length_b   16.029
_cell_length_c   16.029
_cell_angle_alpha   160.816
_cell_angle_beta   160.816
_cell_angle_gamma   27.260
_symmetry_Int_Tables_number   1
_cell_volume   444.524
_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
  Al  Al0  1  0.750  0.250  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.916  0.416  0.500  1.0
  Cu  Cu3  1  0.584  0.084  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.834  0.834  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.166  0.166  0.000  1.0
  Se  Se8  1  0.139  0.625  0.014  1.0
  Se  Se9  1  0.822  0.326  0.054  1.0
  Se  Se10  1  0.478  0.924  0.996  1.0
  Se  Se11  1  0.674  0.728  0.496  1.0
  Se  Se12  1  0.375  0.389  0.514  1.0
  Se  Se13  1  0.076  0.072  0.554  1.0
  Se  Se14  1  0.232  0.178  0.504  1.0
  Se  Se15  1  0.875  0.861  0.486  1.0
  Se  Se16  1  0.518  0.522  0.446  1.0
  Se  Se17  1  0.611  0.125  0.986  1.0
  Se  Se18  1  0.272  0.768  0.946  1.0
  Se  Se19  1  0.928  0.482  0.004  1.0
[/CIF]
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The compound described by Al(CuSe2)3 crystallizes in the tetragonal I-42d space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, and corners with two equivalent Al(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Al(1)Se4 tetrahedra. Al(1) is bonded to four equivalent Se(2) atoms to form AlSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with four equivalent Cu(2)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_Al(CuSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.029
_cell_length_b   16.029
_cell_length_c   16.029
_cell_angle_alpha   160.816
_cell_angle_beta   160.816
_cell_angle_gamma   27.260
_symmetry_Int_Tables_number   1
_cell_volume   444.524
_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
  Al  Al0  1  0.750  0.250  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.916  0.416  0.500  1.0
  Cu  Cu3  1  0.584  0.084  0.500  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.834  0.834  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.166  0.166  0.000  1.0
  Se  Se8  1  0.139  0.625  0.014  1.0
  Se  Se9  1  0.822  0.326  0.054  1.0
  Se  Se10  1  0.478  0.924  0.996  1.0
  Se  Se11  1  0.674  0.728  0.496  1.0
  Se  Se12  1  0.375  0.389  0.514  1.0
  Se  Se13  1  0.076  0.072  0.554  1.0
  Se  Se14  1  0.232  0.178  0.504  1.0
  Se  Se15  1  0.875  0.861  0.486  1.0
  Se  Se16  1  0.518  0.522  0.446  1.0
  Se  Se17  1  0.611  0.125  0.986  1.0
  Se  Se18  1  0.272  0.768  0.946  1.0
  Se  Se19  1  0.928  0.482  0.004  1.0
[/CIF]
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