The crystal structure described by Cs4GeTe6 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(2), one Te(4), one Te(5), one Te(6), two equivalent Te(1), and two equivalent Te(3) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Ge(1), one Te(4), one Te(5), two equivalent Te(1), and three equivalent Te(2) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), two equivalent Te(5), and two equivalent Te(6) atoms. In the fourth Cs site, Cs(4) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), two equivalent Te(5), and two equivalent Te(6) atoms. Ge(1) is bonded in a distorted tetrahedral geometry to one Cs(2), one Te(1), one Te(2), one Te(3), and one Te(4) atom. There are six inequivalent Te sites. In the first Te site, Te(4) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ge(1), and one Te(6) atom. In the second Te site, Te(5) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Te(3) atom. In the third Te site, Te(6) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(3), two equivalent Cs(4), and one Te(4) atom. In the fourth Te site, Te(1) is bonded in a 7-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), two equivalent Cs(2), and one Ge(1) atom. In the fifth Te site, Te(2) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(3), one Cs(4), three equivalent Cs(2), and one Ge(1) atom. In the sixth Te site, Te(3) is bonded in a 6-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), one Ge(1), and one Te(5) atom. is represented by the CIF card [CIF]
data_Cs4GeTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.094
_cell_length_b   14.366
_cell_length_c   18.108
_cell_angle_alpha   90.000
_cell_angle_beta   101.447
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2063.793
_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
  Cs  Cs0  1  0.958  0.060  0.800  1.0
  Cs  Cs1  1  0.458  0.440  0.300  1.0
  Cs  Cs2  1  0.042  0.940  0.200  1.0
  Cs  Cs3  1  0.542  0.560  0.700  1.0
  Cs  Cs4  1  0.194  0.394  0.503  1.0
  Cs  Cs5  1  0.694  0.106  0.003  1.0
  Cs  Cs6  1  0.806  0.606  0.497  1.0
  Cs  Cs7  1  0.306  0.894  0.997  1.0
  Cs  Cs8  1  0.513  0.090  0.600  1.0
  Cs  Cs9  1  0.013  0.410  0.100  1.0
  Cs  Cs10  1  0.487  0.910  0.400  1.0
  Cs  Cs11  1  0.987  0.590  0.900  1.0
  Cs  Cs12  1  0.353  0.325  0.874  1.0
  Cs  Cs13  1  0.853  0.175  0.374  1.0
  Cs  Cs14  1  0.647  0.675  0.126  1.0
  Cs  Cs15  1  0.147  0.825  0.626  1.0
  Ge  Ge16  1  0.894  0.353  0.653  1.0
  Ge  Ge17  1  0.394  0.147  0.153  1.0
  Ge  Ge18  1  0.106  0.647  0.347  1.0
  Ge  Ge19  1  0.606  0.853  0.847  1.0
  Te  Te20  1  0.449  0.006  0.804  1.0
  Te  Te21  1  0.949  0.494  0.304  1.0
  Te  Te22  1  0.551  0.994  0.196  1.0
  Te  Te23  1  0.051  0.506  0.696  1.0
  Te  Te24  1  0.685  0.343  0.525  1.0
  Te  Te25  1  0.185  0.157  0.025  1.0
  Te  Te26  1  0.315  0.657  0.475  1.0
  Te  Te27  1  0.815  0.843  0.975  1.0
  Te  Te28  1  0.687  0.299  0.743  1.0
  Te  Te29  1  0.187  0.201  0.243  1.0
  Te  Te30  1  0.313  0.701  0.257  1.0
  Te  Te31  1  0.813  0.799  0.757  1.0
  Te  Te32  1  0.142  0.227  0.666  1.0
  Te  Te33  1  0.642  0.273  0.166  1.0
  Te  Te34  1  0.858  0.773  0.334  1.0
  Te  Te35  1  0.358  0.727  0.834  1.0
  Te  Te36  1  0.881  0.296  0.888  1.0
  Te  Te37  1  0.381  0.204  0.388  1.0
  Te  Te38  1  0.119  0.704  0.112  1.0
  Te  Te39  1  0.619  0.796  0.612  1.0
  Te  Te40  1  0.000  0.075  0.579  1.0
  Te  Te41  1  0.500  0.425  0.079  1.0
  Te  Te42  1  1.000  0.925  0.421  1.0
  Te  Te43  1  0.500  0.575  0.921  1.0
[/CIF]
.
The crystal structure described by Cs4GeTe6 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(2), one Te(4), one Te(5), one Te(6), two equivalent Te(1), and two equivalent Te(3) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Ge(1), one Te(4), one Te(5), two equivalent Te(1), and three equivalent Te(2) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), two equivalent Te(5), and two equivalent Te(6) atoms. In the fourth Cs site, Cs(4) is bonded in a 8-coordinate geometry to one Te(1), one Te(2), one Te(3), one Te(4), two equivalent Te(5), and two equivalent Te(6) atoms. Ge(1) is bonded in a distorted tetrahedral geometry to one Cs(2), one Te(1), one Te(2), one Te(3), and one Te(4) atom. There are six inequivalent Te sites. In the first Te site, Te(4) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), one Ge(1), and one Te(6) atom. In the second Te site, Te(5) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Te(3) atom. In the third Te site, Te(6) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(3), two equivalent Cs(4), and one Te(4) atom. In the fourth Te site, Te(1) is bonded in a 7-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), two equivalent Cs(2), and one Ge(1) atom. In the fifth Te site, Te(2) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(3), one Cs(4), three equivalent Cs(2), and one Ge(1) atom. In the sixth Te site, Te(3) is bonded in a 6-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), one Ge(1), and one Te(5) atom. is represented by the CIF card [CIF]
data_Cs4GeTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.094
_cell_length_b   14.366
_cell_length_c   18.108
_cell_angle_alpha   90.000
_cell_angle_beta   101.447
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   2063.793
_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
  Cs  Cs0  1  0.958  0.060  0.800  1.0
  Cs  Cs1  1  0.458  0.440  0.300  1.0
  Cs  Cs2  1  0.042  0.940  0.200  1.0
  Cs  Cs3  1  0.542  0.560  0.700  1.0
  Cs  Cs4  1  0.194  0.394  0.503  1.0
  Cs  Cs5  1  0.694  0.106  0.003  1.0
  Cs  Cs6  1  0.806  0.606  0.497  1.0
  Cs  Cs7  1  0.306  0.894  0.997  1.0
  Cs  Cs8  1  0.513  0.090  0.600  1.0
  Cs  Cs9  1  0.013  0.410  0.100  1.0
  Cs  Cs10  1  0.487  0.910  0.400  1.0
  Cs  Cs11  1  0.987  0.590  0.900  1.0
  Cs  Cs12  1  0.353  0.325  0.874  1.0
  Cs  Cs13  1  0.853  0.175  0.374  1.0
  Cs  Cs14  1  0.647  0.675  0.126  1.0
  Cs  Cs15  1  0.147  0.825  0.626  1.0
  Ge  Ge16  1  0.894  0.353  0.653  1.0
  Ge  Ge17  1  0.394  0.147  0.153  1.0
  Ge  Ge18  1  0.106  0.647  0.347  1.0
  Ge  Ge19  1  0.606  0.853  0.847  1.0
  Te  Te20  1  0.449  0.006  0.804  1.0
  Te  Te21  1  0.949  0.494  0.304  1.0
  Te  Te22  1  0.551  0.994  0.196  1.0
  Te  Te23  1  0.051  0.506  0.696  1.0
  Te  Te24  1  0.685  0.343  0.525  1.0
  Te  Te25  1  0.185  0.157  0.025  1.0
  Te  Te26  1  0.315  0.657  0.475  1.0
  Te  Te27  1  0.815  0.843  0.975  1.0
  Te  Te28  1  0.687  0.299  0.743  1.0
  Te  Te29  1  0.187  0.201  0.243  1.0
  Te  Te30  1  0.313  0.701  0.257  1.0
  Te  Te31  1  0.813  0.799  0.757  1.0
  Te  Te32  1  0.142  0.227  0.666  1.0
  Te  Te33  1  0.642  0.273  0.166  1.0
  Te  Te34  1  0.858  0.773  0.334  1.0
  Te  Te35  1  0.358  0.727  0.834  1.0
  Te  Te36  1  0.881  0.296  0.888  1.0
  Te  Te37  1  0.381  0.204  0.388  1.0
  Te  Te38  1  0.119  0.704  0.112  1.0
  Te  Te39  1  0.619  0.796  0.612  1.0
  Te  Te40  1  0.000  0.075  0.579  1.0
  Te  Te41  1  0.500  0.425  0.079  1.0
  Te  Te42  1  1.000  0.925  0.421  1.0
  Te  Te43  1  0.500  0.575  0.921  1.0
[/CIF]
.