data_Al2(CuSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.28
_cell_length_b   17.28
_cell_length_c   17.28
_cell_angle_alpha   161.75
_cell_angle_beta   161.75
_cell_angle_gamma   25.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2(CuSe2)3
_chemical_formula_sum   'Al4 Cu6 Se12'
_cell_volume   505.59
_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  0.0  0.74  0.11  1.0
  Al  Al1  1  0.0  0.74  0.72  1.0
  Al  Al2  1  0.0  0.0  0.69  1.0
  Al  Al3  1  0.0  0.0  0.98  1.0
  Cu  Cu4  1  0.0  0.74  0.42  1.0
  Cu  Cu5  1  0.74  0.0  0.1  1.0
  Cu  Cu6  1  0.74  0.0  0.74  1.0
  Cu  Cu7  1  0.0  0.0  0.52  1.0
  Cu  Cu8  1  0.0  0.0  0.16  1.0
  Cu  Cu9  1  0.0  0.0  0.0  1.0
  Se  Se10  1  0.68  0.4  0.91  1.0
  Se  Se11  1  0.37  0.07  0.79  1.0
  Se  Se12  1  0.06  0.4  0.35  1.0
  Se  Se13  1  0.4  0.32  0.77  1.0
  Se  Se14  1  0.4  0.42  0.65  1.0
  Se  Se15  1  0.34  0.37  0.05  1.0
  Se  Se16  1  0.34  0.42  0.93  1.0
  Se  Se17  1  0.34  0.32  0.49  1.0
  Se  Se18  1  0.4  0.37  0.21  1.0
  Se  Se19  1  0.06  0.34  0.07  1.0
  Se  Se20  1  0.37  0.66  0.63  1.0
  Se  Se21  1  0.68  0.34  0.19  1.0

data_Al2(CuSe2)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   17.28
_cell_angle_alpha   99.12
_cell_angle_beta   99.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2(CuSe2)3
_chemical_formula_sum   'Al4 Cu6 Se12'
_cell_volume   505.59
_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  0.37  0.11  0.37  1.0
  Al  Al1  1  0.69  0.69  0.69  1.0
  Al  Al2  1  0.98  0.98  0.98  1.0
  Al  Al3  1  0.98  0.72  0.98  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.1  0.36  0.36  1.0
  Cu  Cu6  1  0.16  0.16  0.16  1.0
  Cu  Cu7  1  0.52  0.52  0.52  1.0
  Cu  Cu8  1  0.68  0.42  0.68  1.0
  Cu  Cu9  1  0.74  0.0  0.0  1.0
  Se  Se10  1  0.17  0.15  0.83  1.0
  Se  Se11  1  0.23  0.25  0.83  1.0
  Se  Se12  1  0.45  0.37  0.05  1.0
  Se  Se13  1  0.51  0.23  0.83  1.0
  Se  Se14  1  0.51  0.59  0.17  1.0
  Se  Se15  1  0.68  0.71  0.34  1.0
  Se  Se16  1  0.72  0.42  0.35  1.0
  Se  Se17  1  0.73  0.01  0.67  1.0
  Se  Se18  1  0.84  0.8  0.43  1.0
  Se  Se19  1  0.85  0.51  0.17  1.0
  Se  Se20  1  0.95  0.29  0.89  1.0
  Se  Se21  1  0.96  0.26  0.59  1.0

Al Al Al Al Cu Cu Cu Cu Cu Cu Se Se Se Se Se Se Se Se Se Se Se Se
Al2(CuSe2)3 crystallizes in the triclinic P1 space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Al(3), one Se(1), one Se(10), and one Se(11) atom. The Cu(1)-Al(3) bond length is 1.49 Å. The Cu(1)-Se(1) bond length is 3.19 Å. The Cu(1)-Se(10) bond length is 2.24 Å. The Cu(1)-Se(11) bond length is 2.39 Å. In the second Cu site, Cu(2) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one Se(2) atom. The Cu(2)-Al(1) bond length is 2.04 Å. The Cu(2)-Se(2) bond length is 2.10 Å. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one Cu(6), one Al(2), one Al(4), and one Se(4) atom. The Cu(3)-Cu(6) bond length is 1.42 Å. The Cu(3)-Al(2) bond length is 2.04 Å. The Cu(3)-Al(4) bond length is 1.41 Å. The Cu(3)-Se(4) bond length is 2.68 Å. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Al(1), one Se(11), and one Se(9) atom. The Cu(4)-Al(1) bond length is 3.02 Å. The Cu(4)-Se(11) bond length is 3.07 Å. The Cu(4)-Se(9) bond length is 3.01 Å. In the fifth Cu site, Cu(5) is bonded in a 4-coordinate geometry to one Cu(6), one Se(12), one Se(4), and one Se(7) atom. The Cu(5)-Cu(6) bond length is 2.78 Å. The Cu(5)-Se(12) bond length is 2.56 Å. The Cu(5)-Se(4) bond length is 3.03 Å. The Cu(5)-Se(7) bond length is 3.00 Å. In the sixth Cu site, Cu(6) is bonded in a single-bond geometry to one Cu(3), one Cu(5), one Al(2), one Al(4), and one Se(4) atom. The Cu(6)-Al(2) bond length is 1.49 Å. The Cu(6)-Al(4) bond length is 0.32 Å. The Cu(6)-Se(4) bond length is 3.11 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(4), one Se(2), and one Se(6) atom. The Al(1)-Se(2) bond length is 2.67 Å. The Al(1)-Se(6) bond length is 2.79 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Cu(3), one Cu(6), one Al(4), and one Se(3) atom. The Al(2)-Al(4) bond length is 1.42 Å. The Al(2)-Se(3) bond length is 2.64 Å. In the third Al site, Al(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one Se(10) atom. The Al(3)-Se(10) bond length is 1.86 Å. In the fourth Al site, Al(4) is bonded in a single-bond geometry to one Cu(3), one Cu(6), one Al(2), and one Se(3) atom. The Al(4)-Se(3) bond length is 2.47 Å. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Cu(1), one Se(3), and one Se(5) atom. The Se(1)-Se(3) bond length is 2.50 Å. The Se(1)-Se(5) bond length is 1.53 Å. In the second Se site, Se(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one Al(1), and one Se(6) atom. The Se(2)-Se(6) bond length is 1.62 Å. In the third Se site, Se(3) is bonded in a 2-coordinate geometry to one Al(2), one Al(4), and one Se(1) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Cu(3), one Cu(5), one Cu(6), and one Se(7) atom. The Se(4)-Se(7) bond length is 2.22 Å. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Se(1) and one Se(8) atom. The Se(5)-Se(8) bond length is 0.65 Å. In the sixth Se site, Se(6) is bonded in a distorted T-shaped geometry to one Al(1), one Se(2), one Se(7), and one Se(9) atom. The Se(6)-Se(7) bond length is 2.93 Å. The Se(6)-Se(9) bond length is 1.70 Å. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Cu(5), one Se(12), one Se(4), and one Se(6) atom. The Se(7)-Se(12) bond length is 1.91 Å. In the eighth Se site, Se(8) is bonded in a single-bond geometry to one Se(5) atom. In the ninth Se site, Se(9) is bonded in a 2-coordinate geometry to one Cu(4) and one Se(6) atom. In the tenth Se site, Se(10) is bonded in a distorted bent 150 degrees geometry to one Cu(1), one Al(3), and one Se(11) atom. The Se(10)-Se(11) bond length is 2.51 Å. In the eleventh Se site, Se(11) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(4), and one Se(10) atom. In the twelfth Se site, Se(12) is bonded in a distorted bent 150 degrees geometry to one Cu(5) and one Se(7) atom.