The structure described by Cs3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(3) and three equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one Se(3) and two equivalent Se(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Cu(2), and three equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Cu(2), one Cu(4), and two equivalent Cu(3) atoms. In the third Se site, Se(3) is bonded in a 9-coordinate geometry to three equivalent Cs(2), one Cu(1), one Cu(3), two equivalent Cu(2), and two equivalent Cu(4) atoms. is represented by the CIF file [CIF]
data_Cs3(Cu4Se3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   9.841
_cell_length_c   10.528
_cell_angle_alpha   106.636
_cell_angle_beta   89.993
_cell_angle_gamma   101.830
_symmetry_Int_Tables_number   1
_cell_volume   391.436
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.000  1.000  1.0
  Cs  Cs1  1  0.688  0.376  0.304  1.0
  Cs  Cs2  1  0.312  0.624  0.696  1.0
  Cu  Cu3  1  0.296  0.593  0.072  1.0
  Cu  Cu4  1  0.704  0.407  0.928  1.0
  Cu  Cu5  1  0.889  0.778  0.221  1.0
  Cu  Cu6  1  0.111  0.222  0.779  1.0
  Cu  Cu7  1  0.525  0.050  0.645  1.0
  Cu  Cu8  1  0.475  0.950  0.355  1.0
  Cu  Cu9  1  0.080  0.161  0.534  1.0
  Cu  Cu10  1  0.920  0.840  0.467  1.0
  Se  Se11  1  0.839  0.678  0.986  1.0
  Se  Se12  1  0.161  0.322  0.015  1.0
  Se  Se13  1  0.030  0.060  0.299  1.0
  Se  Se14  1  0.970  0.940  0.701  1.0
  Se  Se15  1  0.652  0.305  0.649  1.0
  Se  Se16  1  0.348  0.695  0.351  1.0
[/CIF]
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The structure described by Cs3(Cu4Se3)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to two equivalent Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Se(3) and three equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(2), and two equivalent Se(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one Se(3) and two equivalent Se(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Cu(2), and three equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Cu(2), one Cu(4), and two equivalent Cu(3) atoms. In the third Se site, Se(3) is bonded in a 9-coordinate geometry to three equivalent Cs(2), one Cu(1), one Cu(3), two equivalent Cu(2), and two equivalent Cu(4) atoms. is represented by the CIF file [CIF]
data_Cs3(Cu4Se3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.037
_cell_length_b   9.841
_cell_length_c   10.528
_cell_angle_alpha   106.636
_cell_angle_beta   89.993
_cell_angle_gamma   101.830
_symmetry_Int_Tables_number   1
_cell_volume   391.436
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.000  1.000  1.0
  Cs  Cs1  1  0.688  0.376  0.304  1.0
  Cs  Cs2  1  0.312  0.624  0.696  1.0
  Cu  Cu3  1  0.296  0.593  0.072  1.0
  Cu  Cu4  1  0.704  0.407  0.928  1.0
  Cu  Cu5  1  0.889  0.778  0.221  1.0
  Cu  Cu6  1  0.111  0.222  0.779  1.0
  Cu  Cu7  1  0.525  0.050  0.645  1.0
  Cu  Cu8  1  0.475  0.950  0.355  1.0
  Cu  Cu9  1  0.080  0.161  0.534  1.0
  Cu  Cu10  1  0.920  0.840  0.467  1.0
  Se  Se11  1  0.839  0.678  0.986  1.0
  Se  Se12  1  0.161  0.322  0.015  1.0
  Se  Se13  1  0.030  0.060  0.299  1.0
  Se  Se14  1  0.970  0.940  0.701  1.0
  Se  Se15  1  0.652  0.305  0.649  1.0
  Se  Se16  1  0.348  0.695  0.351  1.0
[/CIF]
.