The structure described by AuCuSe4 crystallizes in the monoclinic P2_1/m space group. Au(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(3) atoms. Cu(1) is bonded in a distorted trigonal pyramidal geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Au(1), one Cu(1), and one Se(2) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1) and two equivalent Se(1) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to two equivalent Au(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuAuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.466
_cell_length_b   7.452
_cell_length_c   8.127
_cell_angle_alpha   90.000
_cell_angle_beta   93.642
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.969
_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
  Cu  Cu0  1  0.037  0.750  0.661  1.0
  Cu  Cu1  1  0.963  0.250  0.339  1.0
  Au  Au2  1  0.500  0.500  0.000  1.0
  Au  Au3  1  0.500  0.000  0.000  1.0
  Se  Se4  1  0.399  0.999  0.695  1.0
  Se  Se5  1  0.601  0.499  0.305  1.0
  Se  Se6  1  0.601  0.001  0.305  1.0
  Se  Se7  1  0.399  0.501  0.695  1.0
  Se  Se8  1  0.070  0.250  0.632  1.0
  Se  Se9  1  0.930  0.750  0.368  1.0
  Se  Se10  1  0.151  0.250  0.066  1.0
  Se  Se11  1  0.849  0.750  0.934  1.0
[/CIF]
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The structure described by AuCuSe4 crystallizes in the monoclinic P2_1/m space group. Au(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(3) atoms. Cu(1) is bonded in a distorted trigonal pyramidal geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Au(1), one Cu(1), and one Se(2) atom. In the second Se site, Se(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1) and two equivalent Se(1) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to two equivalent Au(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuAuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.466
_cell_length_b   7.452
_cell_length_c   8.127
_cell_angle_alpha   90.000
_cell_angle_beta   93.642
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.969
_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
  Cu  Cu0  1  0.037  0.750  0.661  1.0
  Cu  Cu1  1  0.963  0.250  0.339  1.0
  Au  Au2  1  0.500  0.500  0.000  1.0
  Au  Au3  1  0.500  0.000  0.000  1.0
  Se  Se4  1  0.399  0.999  0.695  1.0
  Se  Se5  1  0.601  0.499  0.305  1.0
  Se  Se6  1  0.601  0.001  0.305  1.0
  Se  Se7  1  0.399  0.501  0.695  1.0
  Se  Se8  1  0.070  0.250  0.632  1.0
  Se  Se9  1  0.930  0.750  0.368  1.0
  Se  Se10  1  0.151  0.250  0.066  1.0
  Se  Se11  1  0.849  0.750  0.934  1.0
[/CIF]
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