The crystal structure described by CuAlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent Al(1)Se4 tetrahedra. Al(1) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Al(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form corner-sharing SeAl2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_AlCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.587
_cell_length_b   5.587
_cell_length_c   6.795
_cell_angle_alpha   114.274
_cell_angle_beta   114.274
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.568
_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  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.378  0.375  0.250  1.0
  Se  Se5  1  0.125  0.622  0.750  1.0
  Se  Se6  1  0.625  0.128  0.750  1.0
  Se  Se7  1  0.872  0.875  0.250  1.0
[/CIF]
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The crystal structure described by CuAlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent Al(1)Se4 tetrahedra. Al(1) is bonded to four equivalent Se(1) atoms to form AlSe4 tetrahedra that share corners with four equivalent Al(1)Se4 tetrahedra and corners with eight equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form corner-sharing SeAl2Cu2 tetrahedra. is represented by the CIF card [CIF]
data_AlCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.587
_cell_length_b   5.587
_cell_length_c   6.795
_cell_angle_alpha   114.274
_cell_angle_beta   114.274
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.568
_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  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.378  0.375  0.250  1.0
  Se  Se5  1  0.125  0.622  0.750  1.0
  Se  Se6  1  0.625  0.128  0.750  1.0
  Se  Se7  1  0.872  0.875  0.250  1.0
[/CIF]
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