The material described by Cs4Zr3Se14 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Se(1), one Se(5), one Se(6), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Se(2), one Se(3), one Se(4), one Se(5), two equivalent Se(1), two equivalent Se(6), and two equivalent Se(7) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Se(1), one Se(2), one Se(4), one Se(5), one Se(7), and two equivalent Se(3) atoms to form distorted ZrSe7 pentagonal bipyramids that share  an edgeedge with one Zr(1)Se7 pentagonal bipyramid and  a faceface with one Zr(2)Se8 hexagonal bipyramid. In the second Zr site, Zr(2) is bonded to two equivalent Se(1), two equivalent Se(5), two equivalent Se(6), and two equivalent Se(7) atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are seven inequivalent Se sites. In the first Se site, Se(4) is bonded in a 6-coordinate geometry to one Cs(2), two equivalent Cs(1), one Zr(1), one Se(5), and one Se(7) atom. In the second Se site, Se(5) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Zr(1), one Zr(2), one Se(4), and one Se(6) atom. In the third Se site, Se(6) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Cs(2), one Zr(2), and one Se(5) atom. In the fourth Se site, Se(7) is bonded in a 5-coordinate geometry to two equivalent Cs(2), one Zr(1), one Zr(2), and one Se(4) atom. In the fifth Se site, Se(1) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), one Zr(1), one Zr(2), and one Se(2) atom. In the sixth Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Zr(1), and one Se(1) atom. In the seventh Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Zr3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.365
_cell_length_b   12.366
_cell_length_c   14.740
_cell_angle_alpha   69.651
_cell_angle_beta   69.654
_cell_angle_gamma   42.585
_symmetry_Int_Tables_number   1
_cell_volume   1414.933
_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
  Cs  Cs0  1  0.978  0.619  0.608  1.0
  Cs  Cs1  1  0.619  0.978  0.108  1.0
  Cs  Cs2  1  0.811  0.316  0.850  1.0
  Cs  Cs3  1  0.316  0.811  0.350  1.0
  Cs  Cs4  1  0.684  0.189  0.650  1.0
  Cs  Cs5  1  0.189  0.684  0.150  1.0
  Cs  Cs6  1  0.381  0.022  0.892  1.0
  Cs  Cs7  1  0.022  0.381  0.392  1.0
  Zr  Zr8  1  0.413  0.922  0.585  1.0
  Zr  Zr9  1  0.922  0.413  0.085  1.0
  Zr  Zr10  1  0.240  0.760  0.750  1.0
  Zr  Zr11  1  0.760  0.240  0.250  1.0
  Zr  Zr12  1  0.078  0.587  0.915  1.0
  Zr  Zr13  1  0.587  0.078  0.415  1.0
  Se  Se14  1  0.936  0.901  0.868  1.0
  Se  Se15  1  0.809  0.842  0.836  1.0
  Se  Se16  1  0.901  0.936  0.368  1.0
  Se  Se17  1  0.564  0.997  0.602  1.0
  Se  Se18  1  0.842  0.809  0.336  1.0
  Se  Se19  1  0.997  0.564  0.102  1.0
  Se  Se20  1  0.692  0.601  0.606  1.0
  Se  Se21  1  0.451  0.749  0.782  1.0
  Se  Se22  1  0.202  0.877  0.896  1.0
  Se  Se23  1  0.471  0.659  0.581  1.0
  Se  Se24  1  0.601  0.692  0.106  1.0
  Se  Se25  1  0.749  0.451  0.282  1.0
  Se  Se26  1  0.341  0.529  0.919  1.0
  Se  Se27  1  0.877  0.202  0.396  1.0
  Se  Se28  1  0.123  0.798  0.604  1.0
  Se  Se29  1  0.659  0.471  0.081  1.0
  Se  Se30  1  0.251  0.549  0.718  1.0
  Se  Se31  1  0.399  0.308  0.894  1.0
  Se  Se32  1  0.529  0.341  0.419  1.0
  Se  Se33  1  0.798  0.123  0.104  1.0
  Se  Se34  1  0.549  0.251  0.218  1.0
  Se  Se35  1  0.308  0.399  0.394  1.0
  Se  Se36  1  0.003  0.436  0.898  1.0
  Se  Se37  1  0.158  0.191  0.664  1.0
  Se  Se38  1  0.436  0.003  0.398  1.0
  Se  Se39  1  0.099  0.064  0.632  1.0
  Se  Se40  1  0.191  0.158  0.164  1.0
  Se  Se41  1  0.064  0.099  0.131  1.0
[/CIF]
.
The material described by Cs4Zr3Se14 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one Se(1), one Se(5), one Se(6), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one Se(2), one Se(3), one Se(4), one Se(5), two equivalent Se(1), two equivalent Se(6), and two equivalent Se(7) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Se(1), one Se(2), one Se(4), one Se(5), one Se(7), and two equivalent Se(3) atoms to form distorted ZrSe7 pentagonal bipyramids that share  an edgeedge with one Zr(1)Se7 pentagonal bipyramid and  a faceface with one Zr(2)Se8 hexagonal bipyramid. In the second Zr site, Zr(2) is bonded to two equivalent Se(1), two equivalent Se(5), two equivalent Se(6), and two equivalent Se(7) atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are seven inequivalent Se sites. In the first Se site, Se(4) is bonded in a 6-coordinate geometry to one Cs(2), two equivalent Cs(1), one Zr(1), one Se(5), and one Se(7) atom. In the second Se site, Se(5) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Zr(1), one Zr(2), one Se(4), and one Se(6) atom. In the third Se site, Se(6) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Cs(2), one Zr(2), and one Se(5) atom. In the fourth Se site, Se(7) is bonded in a 5-coordinate geometry to two equivalent Cs(2), one Zr(1), one Zr(2), and one Se(4) atom. In the fifth Se site, Se(1) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), one Zr(1), one Zr(2), and one Se(2) atom. In the sixth Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Zr(1), and one Se(1) atom. In the seventh Se site, Se(3) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(1), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Zr3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.365
_cell_length_b   12.366
_cell_length_c   14.740
_cell_angle_alpha   69.651
_cell_angle_beta   69.654
_cell_angle_gamma   42.585
_symmetry_Int_Tables_number   1
_cell_volume   1414.933
_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
  Cs  Cs0  1  0.978  0.619  0.608  1.0
  Cs  Cs1  1  0.619  0.978  0.108  1.0
  Cs  Cs2  1  0.811  0.316  0.850  1.0
  Cs  Cs3  1  0.316  0.811  0.350  1.0
  Cs  Cs4  1  0.684  0.189  0.650  1.0
  Cs  Cs5  1  0.189  0.684  0.150  1.0
  Cs  Cs6  1  0.381  0.022  0.892  1.0
  Cs  Cs7  1  0.022  0.381  0.392  1.0
  Zr  Zr8  1  0.413  0.922  0.585  1.0
  Zr  Zr9  1  0.922  0.413  0.085  1.0
  Zr  Zr10  1  0.240  0.760  0.750  1.0
  Zr  Zr11  1  0.760  0.240  0.250  1.0
  Zr  Zr12  1  0.078  0.587  0.915  1.0
  Zr  Zr13  1  0.587  0.078  0.415  1.0
  Se  Se14  1  0.936  0.901  0.868  1.0
  Se  Se15  1  0.809  0.842  0.836  1.0
  Se  Se16  1  0.901  0.936  0.368  1.0
  Se  Se17  1  0.564  0.997  0.602  1.0
  Se  Se18  1  0.842  0.809  0.336  1.0
  Se  Se19  1  0.997  0.564  0.102  1.0
  Se  Se20  1  0.692  0.601  0.606  1.0
  Se  Se21  1  0.451  0.749  0.782  1.0
  Se  Se22  1  0.202  0.877  0.896  1.0
  Se  Se23  1  0.471  0.659  0.581  1.0
  Se  Se24  1  0.601  0.692  0.106  1.0
  Se  Se25  1  0.749  0.451  0.282  1.0
  Se  Se26  1  0.341  0.529  0.919  1.0
  Se  Se27  1  0.877  0.202  0.396  1.0
  Se  Se28  1  0.123  0.798  0.604  1.0
  Se  Se29  1  0.659  0.471  0.081  1.0
  Se  Se30  1  0.251  0.549  0.718  1.0
  Se  Se31  1  0.399  0.308  0.894  1.0
  Se  Se32  1  0.529  0.341  0.419  1.0
  Se  Se33  1  0.798  0.123  0.104  1.0
  Se  Se34  1  0.549  0.251  0.218  1.0
  Se  Se35  1  0.308  0.399  0.394  1.0
  Se  Se36  1  0.003  0.436  0.898  1.0
  Se  Se37  1  0.158  0.191  0.664  1.0
  Se  Se38  1  0.436  0.003  0.398  1.0
  Se  Se39  1  0.099  0.064  0.632  1.0
  Se  Se40  1  0.191  0.158  0.164  1.0
  Se  Se41  1  0.064  0.099  0.131  1.0
[/CIF]
.