The structure described by CuISe3 crystallizes in the trigonal R-3m space group. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent I(1) atoms to form edge-sharing CuSe2I2 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to two equivalent Se(3) atoms. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Se(2) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Se(1) atoms. I(1) is bonded in a distorted L-shaped geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_CuSe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.601
_cell_length_b   9.601
_cell_length_c   9.601
_cell_angle_alpha   95.284
_cell_angle_beta   95.284
_cell_angle_gamma   95.284
_symmetry_Int_Tables_number   1
_cell_volume   872.859
_cell_formula_units_Z   6
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  0.391  0.887  0.887  1.0
  Cu  Cu1  1  0.887  0.887  0.391  1.0
  Cu  Cu2  1  0.887  0.391  0.887  1.0
  Cu  Cu3  1  0.113  0.609  0.113  1.0
  Cu  Cu4  1  0.609  0.113  0.113  1.0
  Cu  Cu5  1  0.113  0.113  0.609  1.0
  Se  Se6  1  0.875  0.611  0.611  1.0
  Se  Se7  1  0.611  0.611  0.875  1.0
  Se  Se8  1  0.611  0.875  0.611  1.0
  Se  Se9  1  0.389  0.125  0.389  1.0
  Se  Se10  1  0.125  0.389  0.389  1.0
  Se  Se11  1  0.389  0.389  0.125  1.0
  Se  Se12  1  0.138  0.874  0.874  1.0
  Se  Se13  1  0.874  0.874  0.138  1.0
  Se  Se14  1  0.874  0.138  0.874  1.0
  Se  Se15  1  0.126  0.862  0.126  1.0
  Se  Se16  1  0.862  0.126  0.126  1.0
  Se  Se17  1  0.126  0.126  0.862  1.0
  Se  Se18  1  0.454  0.713  0.713  1.0
  Se  Se19  1  0.713  0.713  0.454  1.0
  Se  Se20  1  0.713  0.454  0.713  1.0
  Se  Se21  1  0.287  0.546  0.287  1.0
  Se  Se22  1  0.546  0.287  0.287  1.0
  Se  Se23  1  0.287  0.287  0.546  1.0
  I  I24  1  0.147  0.853  0.500  1.0
  I  I25  1  0.853  0.500  0.147  1.0
  I  I26  1  0.500  0.147  0.853  1.0
  I  I27  1  0.853  0.147  0.500  1.0
  I  I28  1  0.147  0.500  0.853  1.0
  I  I29  1  0.500  0.853  0.147  1.0
[/CIF]
.
The structure described by CuISe3 crystallizes in the trigonal R-3m space group. Cu(1) is bonded to one Se(2), one Se(3), and two equivalent I(1) atoms to form edge-sharing CuSe2I2 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to two equivalent Se(3) atoms. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Se(2) atoms. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Cu(1) and two equivalent Se(1) atoms. I(1) is bonded in a distorted L-shaped geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_CuSe3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.601
_cell_length_b   9.601
_cell_length_c   9.601
_cell_angle_alpha   95.284
_cell_angle_beta   95.284
_cell_angle_gamma   95.284
_symmetry_Int_Tables_number   1
_cell_volume   872.859
_cell_formula_units_Z   6
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  0.391  0.887  0.887  1.0
  Cu  Cu1  1  0.887  0.887  0.391  1.0
  Cu  Cu2  1  0.887  0.391  0.887  1.0
  Cu  Cu3  1  0.113  0.609  0.113  1.0
  Cu  Cu4  1  0.609  0.113  0.113  1.0
  Cu  Cu5  1  0.113  0.113  0.609  1.0
  Se  Se6  1  0.875  0.611  0.611  1.0
  Se  Se7  1  0.611  0.611  0.875  1.0
  Se  Se8  1  0.611  0.875  0.611  1.0
  Se  Se9  1  0.389  0.125  0.389  1.0
  Se  Se10  1  0.125  0.389  0.389  1.0
  Se  Se11  1  0.389  0.389  0.125  1.0
  Se  Se12  1  0.138  0.874  0.874  1.0
  Se  Se13  1  0.874  0.874  0.138  1.0
  Se  Se14  1  0.874  0.138  0.874  1.0
  Se  Se15  1  0.126  0.862  0.126  1.0
  Se  Se16  1  0.862  0.126  0.126  1.0
  Se  Se17  1  0.126  0.126  0.862  1.0
  Se  Se18  1  0.454  0.713  0.713  1.0
  Se  Se19  1  0.713  0.713  0.454  1.0
  Se  Se20  1  0.713  0.454  0.713  1.0
  Se  Se21  1  0.287  0.546  0.287  1.0
  Se  Se22  1  0.546  0.287  0.287  1.0
  Se  Se23  1  0.287  0.287  0.546  1.0
  I  I24  1  0.147  0.853  0.500  1.0
  I  I25  1  0.853  0.500  0.147  1.0
  I  I26  1  0.500  0.147  0.853  1.0
  I  I27  1  0.853  0.147  0.500  1.0
  I  I28  1  0.147  0.500  0.853  1.0
  I  I29  1  0.500  0.853  0.147  1.0
[/CIF]
.