The crystal structure described by CuAl(S0.5Se0.5)2 is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent Al(1)Se2S2 tetrahedra. Al(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form AlSe2S2 tetrahedra that share corners with four equivalent Al(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form SeAl2Cu2 tetrahedra that share corners with four equivalent Se(1)Al2Cu2 tetrahedra and corners with eight equivalent S(1)Al2Cu2 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form SAl2Cu2 tetrahedra that share corners with four equivalent S(1)Al2Cu2 tetrahedra and corners with eight equivalent Se(1)Al2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_AlCuSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.488
_cell_length_b   5.474
_cell_length_c   6.675
_cell_angle_alpha   65.794
_cell_angle_beta   65.726
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.270
_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  0.244  0.744  0.512  1.0
  Al  Al1  1  0.506  0.506  0.988  1.0
  Cu  Cu2  1  0.738  0.238  0.524  1.0
  Cu  Cu3  1  0.012  0.012  0.976  1.0
  Se  Se4  1  0.124  0.125  0.250  1.0
  Se  Se5  1  0.626  0.625  0.250  1.0
  S  S6  1  0.375  0.865  0.750  1.0
  S  S7  1  0.875  0.385  0.750  1.0
[/CIF]
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The crystal structure described by CuAl(S0.5Se0.5)2 is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. Cu(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CuSe2S2 tetrahedra that share corners with four equivalent Cu(1)Se2S2 tetrahedra and corners with eight equivalent Al(1)Se2S2 tetrahedra. Al(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form AlSe2S2 tetrahedra that share corners with four equivalent Al(1)Se2S2 tetrahedra and corners with eight equivalent Cu(1)Se2S2 tetrahedra. Se(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form SeAl2Cu2 tetrahedra that share corners with four equivalent Se(1)Al2Cu2 tetrahedra and corners with eight equivalent S(1)Al2Cu2 tetrahedra. S(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form SAl2Cu2 tetrahedra that share corners with four equivalent S(1)Al2Cu2 tetrahedra and corners with eight equivalent Se(1)Al2Cu2 tetrahedra. is represented by the CIF file [CIF]
data_AlCuSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.488
_cell_length_b   5.474
_cell_length_c   6.675
_cell_angle_alpha   65.794
_cell_angle_beta   65.726
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.270
_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  0.244  0.744  0.512  1.0
  Al  Al1  1  0.506  0.506  0.988  1.0
  Cu  Cu2  1  0.738  0.238  0.524  1.0
  Cu  Cu3  1  0.012  0.012  0.976  1.0
  Se  Se4  1  0.124  0.125  0.250  1.0
  Se  Se5  1  0.626  0.625  0.250  1.0
  S  S6  1  0.375  0.865  0.750  1.0
  S  S7  1  0.875  0.385  0.750  1.0
[/CIF]
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