The compound described by Cu4BiSe4I is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(4), and two equivalent I(1) atoms to form CuSe2I2 tetrahedra that share corners with two equivalent Bi(1)Se5 square pyramids, corners with two equivalent Cu(1)Se2I2 tetrahedra, corners with two equivalent Cu(2)Se3I tetrahedra, and corners with two equivalent Cu(4)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to three equivalent Se(3) and one I(1) atom to form distorted CuSe3I tetrahedra that share corners with four equivalent Bi(1)Se5 square pyramids, corners with two equivalent Cu(1)Se2I2 tetrahedra, corners with two equivalent Cu(2)Se3I tetrahedra,  an edgeedge with one Bi(1)Se5 square pyramid, and edges with two equivalent Cu(2)Se3I tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Se(2) and two equivalent Se(4) atoms. In the fourth Cu site, Cu(4) is bonded to one Se(1), one Se(4), and two equivalent Se(2) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Bi(1)Se5 square pyramids, corners with two equivalent Cu(1)Se2I2 tetrahedra, and corners with two equivalent Cu(4)Se4 tetrahedra. Bi(1) is bonded to one Se(2), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted BiSe5 square pyramids that share corners with two equivalent Cu(1)Se2I2 tetrahedra, corners with four equivalent Cu(2)Se3I tetrahedra, corners with four equivalent Cu(4)Se4 tetrahedra, edges with two equivalent Bi(1)Se5 square pyramids, and  an edgeedge with one Cu(2)Se3I tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(4) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(4), two equivalent Cu(3), and one Se(3) atom. In the second Se site, Se(1) is bonded to one Cu(1), one Cu(4), and two equivalent Bi(1) atoms to form corner-sharing SeCu2Bi2 tetrahedra. In the third Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), and one Bi(1) atom. In the fourth Se site, Se(3) is bonded in a 6-coordinate geometry to three equivalent Cu(2), two equivalent Bi(1), and one Se(4) atom. I(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cu4BiSe4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.142
_cell_length_b   9.757
_cell_length_c   23.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.881
_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
  Cu  Cu0  1  0.750  0.353  0.907  1.0
  Cu  Cu1  1  0.750  0.853  0.593  1.0
  Cu  Cu2  1  0.250  0.647  0.093  1.0
  Cu  Cu3  1  0.250  0.147  0.407  1.0
  Cu  Cu4  1  0.750  0.462  0.469  1.0
  Cu  Cu5  1  0.750  0.962  0.031  1.0
  Cu  Cu6  1  0.250  0.538  0.531  1.0
  Cu  Cu7  1  0.250  0.038  0.969  1.0
  Cu  Cu8  1  0.750  0.358  0.295  1.0
  Cu  Cu9  1  0.750  0.858  0.205  1.0
  Cu  Cu10  1  0.250  0.642  0.705  1.0
  Cu  Cu11  1  0.250  0.142  0.795  1.0
  Cu  Cu12  1  0.750  0.475  0.738  1.0
  Cu  Cu13  1  0.750  0.975  0.762  1.0
  Cu  Cu14  1  0.250  0.525  0.262  1.0
  Cu  Cu15  1  0.250  0.025  0.238  1.0
  Bi  Bi16  1  0.750  0.283  0.124  1.0
  Bi  Bi17  1  0.750  0.783  0.376  1.0
  Bi  Bi18  1  0.250  0.717  0.876  1.0
  Bi  Bi19  1  0.250  0.217  0.624  1.0
  Se  Se20  1  0.750  0.037  0.659  1.0
  Se  Se21  1  0.750  0.537  0.841  1.0
  Se  Se22  1  0.250  0.963  0.341  1.0
  Se  Se23  1  0.250  0.463  0.159  1.0
  Se  Se24  1  0.750  0.162  0.230  1.0
  Se  Se25  1  0.750  0.662  0.270  1.0
  Se  Se26  1  0.250  0.838  0.770  1.0
  Se  Se27  1  0.250  0.338  0.730  1.0
  Se  Se28  1  0.750  0.458  0.579  1.0
  Se  Se29  1  0.750  0.958  0.921  1.0
  Se  Se30  1  0.250  0.542  0.421  1.0
  Se  Se31  1  0.250  0.042  0.079  1.0
  Se  Se32  1  0.750  0.143  0.846  1.0
  Se  Se33  1  0.750  0.643  0.654  1.0
  Se  Se34  1  0.250  0.857  0.154  1.0
  Se  Se35  1  0.250  0.357  0.346  1.0
  I  I36  1  0.750  0.184  0.477  1.0
  I  I37  1  0.750  0.684  0.023  1.0
  I  I38  1  0.250  0.816  0.523  1.0
  I  I39  1  0.250  0.316  0.977  1.0
[/CIF]
.
The compound described by Cu4BiSe4I is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(1), one Se(4), and two equivalent I(1) atoms to form CuSe2I2 tetrahedra that share corners with two equivalent Bi(1)Se5 square pyramids, corners with two equivalent Cu(1)Se2I2 tetrahedra, corners with two equivalent Cu(2)Se3I tetrahedra, and corners with two equivalent Cu(4)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to three equivalent Se(3) and one I(1) atom to form distorted CuSe3I tetrahedra that share corners with four equivalent Bi(1)Se5 square pyramids, corners with two equivalent Cu(1)Se2I2 tetrahedra, corners with two equivalent Cu(2)Se3I tetrahedra,  an edgeedge with one Bi(1)Se5 square pyramid, and edges with two equivalent Cu(2)Se3I tetrahedra. In the third Cu site, Cu(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Se(2) and two equivalent Se(4) atoms. In the fourth Cu site, Cu(4) is bonded to one Se(1), one Se(4), and two equivalent Se(2) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Bi(1)Se5 square pyramids, corners with two equivalent Cu(1)Se2I2 tetrahedra, and corners with two equivalent Cu(4)Se4 tetrahedra. Bi(1) is bonded to one Se(2), two equivalent Se(1), and two equivalent Se(3) atoms to form distorted BiSe5 square pyramids that share corners with two equivalent Cu(1)Se2I2 tetrahedra, corners with four equivalent Cu(2)Se3I tetrahedra, corners with four equivalent Cu(4)Se4 tetrahedra, edges with two equivalent Bi(1)Se5 square pyramids, and  an edgeedge with one Cu(2)Se3I tetrahedra. There are four inequivalent Se sites. In the first Se site, Se(4) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(4), two equivalent Cu(3), and one Se(3) atom. In the second Se site, Se(1) is bonded to one Cu(1), one Cu(4), and two equivalent Bi(1) atoms to form corner-sharing SeCu2Bi2 tetrahedra. In the third Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cu(3), two equivalent Cu(4), and one Bi(1) atom. In the fourth Se site, Se(3) is bonded in a 6-coordinate geometry to three equivalent Cu(2), two equivalent Bi(1), and one Se(4) atom. I(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2) and two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cu4BiSe4I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.142
_cell_length_b   9.757
_cell_length_c   23.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.881
_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
  Cu  Cu0  1  0.750  0.353  0.907  1.0
  Cu  Cu1  1  0.750  0.853  0.593  1.0
  Cu  Cu2  1  0.250  0.647  0.093  1.0
  Cu  Cu3  1  0.250  0.147  0.407  1.0
  Cu  Cu4  1  0.750  0.462  0.469  1.0
  Cu  Cu5  1  0.750  0.962  0.031  1.0
  Cu  Cu6  1  0.250  0.538  0.531  1.0
  Cu  Cu7  1  0.250  0.038  0.969  1.0
  Cu  Cu8  1  0.750  0.358  0.295  1.0
  Cu  Cu9  1  0.750  0.858  0.205  1.0
  Cu  Cu10  1  0.250  0.642  0.705  1.0
  Cu  Cu11  1  0.250  0.142  0.795  1.0
  Cu  Cu12  1  0.750  0.475  0.738  1.0
  Cu  Cu13  1  0.750  0.975  0.762  1.0
  Cu  Cu14  1  0.250  0.525  0.262  1.0
  Cu  Cu15  1  0.250  0.025  0.238  1.0
  Bi  Bi16  1  0.750  0.283  0.124  1.0
  Bi  Bi17  1  0.750  0.783  0.376  1.0
  Bi  Bi18  1  0.250  0.717  0.876  1.0
  Bi  Bi19  1  0.250  0.217  0.624  1.0
  Se  Se20  1  0.750  0.037  0.659  1.0
  Se  Se21  1  0.750  0.537  0.841  1.0
  Se  Se22  1  0.250  0.963  0.341  1.0
  Se  Se23  1  0.250  0.463  0.159  1.0
  Se  Se24  1  0.750  0.162  0.230  1.0
  Se  Se25  1  0.750  0.662  0.270  1.0
  Se  Se26  1  0.250  0.838  0.770  1.0
  Se  Se27  1  0.250  0.338  0.730  1.0
  Se  Se28  1  0.750  0.458  0.579  1.0
  Se  Se29  1  0.750  0.958  0.921  1.0
  Se  Se30  1  0.250  0.542  0.421  1.0
  Se  Se31  1  0.250  0.042  0.079  1.0
  Se  Se32  1  0.750  0.143  0.846  1.0
  Se  Se33  1  0.750  0.643  0.654  1.0
  Se  Se34  1  0.250  0.857  0.154  1.0
  Se  Se35  1  0.250  0.357  0.346  1.0
  I  I36  1  0.750  0.184  0.477  1.0
  I  I37  1  0.750  0.684  0.023  1.0
  I  I38  1  0.250  0.816  0.523  1.0
  I  I39  1  0.250  0.316  0.977  1.0
[/CIF]
.