The structure described by LiAlSe2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form LiSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra and corners with eight equivalent Al(1)Se4 tetrahedra. Al(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form AlSe4 tetrahedra that share corners with four equivalent Al(1)Se4 tetrahedra and corners with eight equivalent Li(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and two equivalent Al(1) atoms to form corner-sharing SeLi2Al2 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Li(1) and two equivalent Al(1) atoms to form corner-sharing SeLi2Al2 tetrahedra. is represented by the CIF file [CIF]
data_LiAlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.555
_cell_length_b   6.847
_cell_length_c   8.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   371.386
_cell_formula_units_Z   4
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  0.003  0.587  0.879  1.0
  Li  Li1  1  0.503  0.413  0.121  1.0
  Li  Li2  1  0.503  0.913  0.379  1.0
  Li  Li3  1  0.003  0.087  0.621  1.0
  Al  Al4  1  0.999  0.574  0.374  1.0
  Al  Al5  1  0.499  0.426  0.626  1.0
  Al  Al6  1  0.499  0.926  0.874  1.0
  Al  Al7  1  0.999  0.074  0.126  1.0
  Se  Se8  1  0.113  0.906  0.363  1.0
  Se  Se9  1  0.613  0.094  0.637  1.0
  Se  Se10  1  0.613  0.594  0.863  1.0
  Se  Se11  1  0.113  0.406  0.137  1.0
  Se  Se12  1  0.634  0.564  0.384  1.0
  Se  Se13  1  0.134  0.436  0.616  1.0
  Se  Se14  1  0.134  0.936  0.884  1.0
  Se  Se15  1  0.634  0.064  0.116  1.0
[/CIF]
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The structure described by LiAlSe2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form LiSe4 tetrahedra that share corners with four equivalent Li(1)Se4 tetrahedra and corners with eight equivalent Al(1)Se4 tetrahedra. Al(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form AlSe4 tetrahedra that share corners with four equivalent Al(1)Se4 tetrahedra and corners with eight equivalent Li(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Li(1) and two equivalent Al(1) atoms to form corner-sharing SeLi2Al2 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Li(1) and two equivalent Al(1) atoms to form corner-sharing SeLi2Al2 tetrahedra. is represented by the CIF file [CIF]
data_LiAlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.555
_cell_length_b   6.847
_cell_length_c   8.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   371.386
_cell_formula_units_Z   4
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  0.003  0.587  0.879  1.0
  Li  Li1  1  0.503  0.413  0.121  1.0
  Li  Li2  1  0.503  0.913  0.379  1.0
  Li  Li3  1  0.003  0.087  0.621  1.0
  Al  Al4  1  0.999  0.574  0.374  1.0
  Al  Al5  1  0.499  0.426  0.626  1.0
  Al  Al6  1  0.499  0.926  0.874  1.0
  Al  Al7  1  0.999  0.074  0.126  1.0
  Se  Se8  1  0.113  0.906  0.363  1.0
  Se  Se9  1  0.613  0.094  0.637  1.0
  Se  Se10  1  0.613  0.594  0.863  1.0
  Se  Se11  1  0.113  0.406  0.137  1.0
  Se  Se12  1  0.634  0.564  0.384  1.0
  Se  Se13  1  0.134  0.436  0.616  1.0
  Se  Se14  1  0.134  0.936  0.884  1.0
  Se  Se15  1  0.634  0.064  0.116  1.0
[/CIF]
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