The crystal structure described by K2(MoSe6)3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(10), one Se(14), one Se(15), one Se(16), one Se(18), one Se(2), one Se(4), and one Se(6) atom. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(14), one Se(15), one Se(17), one Se(2), one Se(7), and two equivalent Se(12) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(10), one Se(2), one Se(3), one Se(5), one Se(6), and one Se(9) atom. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one Se(1), one Se(10), one Se(14), one Se(18), one Se(7), one Se(8), and one Se(9) atom. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to one Se(1), one Se(11), one Se(15), one Se(5), one Se(6), one Se(7), and one Se(8) atom. There are eighteen inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second Se site, Se(2) is bonded to one K(1), one K(2), one Mo(1), and one Se(3) atom to form distorted corner-sharing SeK2MoSe trigonal pyramids. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Se(2), and one Se(4) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one K(1), one Se(3), and one Se(9) atom. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one Se(6) atom. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), one Mo(3), and one Se(5) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one K(2), one Mo(2), one Mo(3), and one Se(8) atom. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Se(7) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Se(10), and one Se(4) atom. In the tenth Se site, Se(10) is bonded in a 4-coordinate geometry to one K(1), one Mo(1), one Mo(2), and one Se(9) atom. In the eleventh Se site, Se(11) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one Se(12) atom. In the twelfth Se site, Se(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(2), one Se(11), and one Se(13) atom. In the thirteenth Se site, Se(13) is bonded in a water-like geometry to one Se(12) and one Se(14) atom. In the fourteenth Se site, Se(14) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Mo(2), and one Se(13) atom. In the fifteenth Se site, Se(15) is bonded to one K(1), one K(2), one Mo(3), and one Se(16) atom to form distorted corner-sharing SeK2MoSe trigonal pyramids. In the sixteenth Se site, Se(16) is bonded in a 3-coordinate geometry to one K(1), one Se(15), and one Se(17) atom. In the seventeenth Se site, Se(17) is bonded in a trigonal non-coplanar geometry to one K(2), one Se(16), and one Se(18) atom. In the eighteenth Se site, Se(18) is bonded in a 3-coordinate geometry to one K(1), one Mo(2), and one Se(17) atom. is represented by the CIF card [CIF]
data_K2(MoSe6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.831
_cell_length_b   10.493
_cell_length_c   10.750
_cell_angle_alpha   63.280
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1292.795
_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
  K  K0  1  0.344  0.735  0.336  1.0
  K  K1  1  0.844  0.265  0.664  1.0
  K  K2  1  0.813  0.585  0.995  1.0
  K  K3  1  0.313  0.415  0.005  1.0
  Mo  Mo4  1  0.769  0.911  0.489  1.0
  Mo  Mo5  1  0.269  0.089  0.511  1.0
  Mo  Mo6  1  0.761  0.757  0.339  1.0
  Mo  Mo7  1  0.261  0.243  0.661  1.0
  Mo  Mo8  1  0.749  0.052  0.202  1.0
  Mo  Mo9  1  0.249  0.948  0.798  1.0
  Se  Se10  1  0.610  0.897  0.364  1.0
  Se  Se11  1  0.110  0.103  0.636  1.0
  Se  Se12  1  0.842  0.911  0.721  1.0
  Se  Se13  1  0.342  0.089  0.279  1.0
  Se  Se14  1  0.662  0.895  0.703  1.0
  Se  Se15  1  0.162  0.105  0.297  1.0
  Se  Se16  1  0.092  0.888  0.317  1.0
  Se  Se17  1  0.592  0.112  0.683  1.0
  Se  Se18  1  0.898  0.097  0.335  1.0
  Se  Se19  1  0.398  0.903  0.665  1.0
  Se  Se20  1  0.738  0.187  0.360  1.0
  Se  Se21  1  0.238  0.813  0.640  1.0
  Se  Se22  1  0.720  0.894  0.072  1.0
  Se  Se23  1  0.220  0.106  0.928  1.0
  Se  Se24  1  0.889  0.908  0.149  1.0
  Se  Se25  1  0.389  0.092  0.851  1.0
  Se  Se26  1  0.912  0.738  0.505  1.0
  Se  Se27  1  0.412  0.262  0.495  1.0
  Se  Se28  1  0.752  0.630  0.612  1.0
  Se  Se29  1  0.252  0.370  0.388  1.0
  Se  Se30  1  0.568  0.172  0.103  1.0
  Se  Se31  1  0.068  0.828  0.897  1.0
  Se  Se32  1  0.571  0.413  0.930  1.0
  Se  Se33  1  0.071  0.587  0.070  1.0
  Se  Se34  1  0.034  0.565  0.296  1.0
  Se  Se35  1  0.534  0.435  0.704  1.0
  Se  Se36  1  0.850  0.532  0.328  1.0
  Se  Se37  1  0.350  0.468  0.672  1.0
  Se  Se38  1  0.811  0.279  0.971  1.0
  Se  Se39  1  0.311  0.721  0.029  1.0
  Se  Se40  1  0.996  0.237  0.985  1.0
  Se  Se41  1  0.496  0.763  0.015  1.0
  Se  Se42  1  0.576  0.548  0.165  1.0
  Se  Se43  1  0.076  0.452  0.835  1.0
  Se  Se44  1  0.616  0.560  0.374  1.0
  Se  Se45  1  0.116  0.440  0.626  1.0
[/CIF]
.
The crystal structure described by K2(MoSe6)3 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(10), one Se(14), one Se(15), one Se(16), one Se(18), one Se(2), one Se(4), and one Se(6) atom. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Se(14), one Se(15), one Se(17), one Se(2), one Se(7), and two equivalent Se(12) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(10), one Se(2), one Se(3), one Se(5), one Se(6), and one Se(9) atom. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one Se(1), one Se(10), one Se(14), one Se(18), one Se(7), one Se(8), and one Se(9) atom. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to one Se(1), one Se(11), one Se(15), one Se(5), one Se(6), one Se(7), and one Se(8) atom. There are eighteen inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second Se site, Se(2) is bonded to one K(1), one K(2), one Mo(1), and one Se(3) atom to form distorted corner-sharing SeK2MoSe trigonal pyramids. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Se(2), and one Se(4) atom. In the fourth Se site, Se(4) is bonded in a 2-coordinate geometry to one K(1), one Se(3), and one Se(9) atom. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one Se(6) atom. In the sixth Se site, Se(6) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), one Mo(3), and one Se(5) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one K(2), one Mo(2), one Mo(3), and one Se(8) atom. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Se(7) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Se(10), and one Se(4) atom. In the tenth Se site, Se(10) is bonded in a 4-coordinate geometry to one K(1), one Mo(1), one Mo(2), and one Se(9) atom. In the eleventh Se site, Se(11) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one Se(12) atom. In the twelfth Se site, Se(12) is bonded in a distorted rectangular see-saw-like geometry to two equivalent K(2), one Se(11), and one Se(13) atom. In the thirteenth Se site, Se(13) is bonded in a water-like geometry to one Se(12) and one Se(14) atom. In the fourteenth Se site, Se(14) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Mo(2), and one Se(13) atom. In the fifteenth Se site, Se(15) is bonded to one K(1), one K(2), one Mo(3), and one Se(16) atom to form distorted corner-sharing SeK2MoSe trigonal pyramids. In the sixteenth Se site, Se(16) is bonded in a 3-coordinate geometry to one K(1), one Se(15), and one Se(17) atom. In the seventeenth Se site, Se(17) is bonded in a trigonal non-coplanar geometry to one K(2), one Se(16), and one Se(18) atom. In the eighteenth Se site, Se(18) is bonded in a 3-coordinate geometry to one K(1), one Mo(2), and one Se(17) atom. is represented by the CIF card [CIF]
data_K2(MoSe6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.831
_cell_length_b   10.493
_cell_length_c   10.750
_cell_angle_alpha   63.280
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1292.795
_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
  K  K0  1  0.344  0.735  0.336  1.0
  K  K1  1  0.844  0.265  0.664  1.0
  K  K2  1  0.813  0.585  0.995  1.0
  K  K3  1  0.313  0.415  0.005  1.0
  Mo  Mo4  1  0.769  0.911  0.489  1.0
  Mo  Mo5  1  0.269  0.089  0.511  1.0
  Mo  Mo6  1  0.761  0.757  0.339  1.0
  Mo  Mo7  1  0.261  0.243  0.661  1.0
  Mo  Mo8  1  0.749  0.052  0.202  1.0
  Mo  Mo9  1  0.249  0.948  0.798  1.0
  Se  Se10  1  0.610  0.897  0.364  1.0
  Se  Se11  1  0.110  0.103  0.636  1.0
  Se  Se12  1  0.842  0.911  0.721  1.0
  Se  Se13  1  0.342  0.089  0.279  1.0
  Se  Se14  1  0.662  0.895  0.703  1.0
  Se  Se15  1  0.162  0.105  0.297  1.0
  Se  Se16  1  0.092  0.888  0.317  1.0
  Se  Se17  1  0.592  0.112  0.683  1.0
  Se  Se18  1  0.898  0.097  0.335  1.0
  Se  Se19  1  0.398  0.903  0.665  1.0
  Se  Se20  1  0.738  0.187  0.360  1.0
  Se  Se21  1  0.238  0.813  0.640  1.0
  Se  Se22  1  0.720  0.894  0.072  1.0
  Se  Se23  1  0.220  0.106  0.928  1.0
  Se  Se24  1  0.889  0.908  0.149  1.0
  Se  Se25  1  0.389  0.092  0.851  1.0
  Se  Se26  1  0.912  0.738  0.505  1.0
  Se  Se27  1  0.412  0.262  0.495  1.0
  Se  Se28  1  0.752  0.630  0.612  1.0
  Se  Se29  1  0.252  0.370  0.388  1.0
  Se  Se30  1  0.568  0.172  0.103  1.0
  Se  Se31  1  0.068  0.828  0.897  1.0
  Se  Se32  1  0.571  0.413  0.930  1.0
  Se  Se33  1  0.071  0.587  0.070  1.0
  Se  Se34  1  0.034  0.565  0.296  1.0
  Se  Se35  1  0.534  0.435  0.704  1.0
  Se  Se36  1  0.850  0.532  0.328  1.0
  Se  Se37  1  0.350  0.468  0.672  1.0
  Se  Se38  1  0.811  0.279  0.971  1.0
  Se  Se39  1  0.311  0.721  0.029  1.0
  Se  Se40  1  0.996  0.237  0.985  1.0
  Se  Se41  1  0.496  0.763  0.015  1.0
  Se  Se42  1  0.576  0.548  0.165  1.0
  Se  Se43  1  0.076  0.452  0.835  1.0
  Se  Se44  1  0.616  0.560  0.374  1.0
  Se  Se45  1  0.116  0.440  0.626  1.0
[/CIF]
.