The material structure described by K3MoCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(4), one Cl(6), two equivalent Cl(3), and two equivalent Cl(5) atoms. In the third K site, K(3) is bonded in a 9-coordinate geometry to one Cl(2), one Cl(5), two equivalent Cl(1), two equivalent Cl(4), and three equivalent Cl(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(4), and two equivalent Cl(6) atoms. In the second Mo site, Mo(2) is bonded in an octahedral geometry to two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded to one K(1), one K(3), two equivalent K(2), and one Mo(2) atom to form a mixture of distorted corner, edge, and face-sharing ClK4Mo trigonal bipyramids. In the second Cl site, Cl(6) is bonded in a 6-coordinate geometry to one K(1), one K(2), three equivalent K(3), and one Mo(1) atom. In the third Cl site, Cl(1) is bonded to one K(1), one K(2), two equivalent K(3), and one Mo(1) atom to form a mixture of distorted corner, edge, and face-sharing ClK4Mo square pyramids. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Mo(2) atom. In the fifth Cl site, Cl(3) is bonded to two equivalent K(1), two equivalent K(2), and one Mo(2) atom to form a mixture of distorted corner and edge-sharing ClK4Mo trigonal bipyramids. In the sixth Cl site, Cl(4) is bonded to one K(1), one K(2), two equivalent K(3), and one Mo(1) atom to form a mixture of distorted corner, edge, and face-sharing ClK4Mo square pyramids. is represented by the CIF file [CIF]
data_K3MoCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.594
_cell_length_b   12.077
_cell_length_c   12.740
_cell_angle_alpha   71.700
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1109.398
_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
  K  K0  1  0.930  0.266  0.183  1.0
  K  K1  1  0.430  0.234  0.817  1.0
  K  K2  1  0.070  0.734  0.817  1.0
  K  K3  1  0.570  0.766  0.183  1.0
  K  K4  1  0.429  0.114  0.181  1.0
  K  K5  1  0.929  0.386  0.819  1.0
  K  K6  1  0.571  0.886  0.819  1.0
  K  K7  1  0.071  0.614  0.181  1.0
  K  K8  1  0.445  0.354  0.405  1.0
  K  K9  1  0.945  0.146  0.595  1.0
  K  K10  1  0.555  0.646  0.595  1.0
  K  K11  1  0.055  0.854  0.405  1.0
  Mo  Mo12  1  0.500  0.000  0.500  1.0
  Mo  Mo13  1  0.000  0.500  0.500  1.0
  Mo  Mo14  1  0.500  0.500  0.000  1.0
  Mo  Mo15  1  0.000  0.000  0.000  1.0
  Cl  Cl16  1  0.004  0.377  0.380  1.0
  Cl  Cl17  1  0.504  0.123  0.620  1.0
  Cl  Cl18  1  0.996  0.623  0.620  1.0
  Cl  Cl19  1  0.496  0.877  0.380  1.0
  Cl  Cl20  1  0.702  0.506  0.149  1.0
  Cl  Cl21  1  0.202  0.994  0.851  1.0
  Cl  Cl22  1  0.298  0.494  0.851  1.0
  Cl  Cl23  1  0.798  0.006  0.149  1.0
  Cl  Cl24  1  0.632  0.313  1.000  1.0
  Cl  Cl25  1  0.132  0.187  0.000  1.0
  Cl  Cl26  1  0.368  0.687  0.000  1.0
  Cl  Cl27  1  0.868  0.813  1.000  1.0
  Cl  Cl28  1  0.680  0.149  0.369  1.0
  Cl  Cl29  1  0.180  0.351  0.631  1.0
  Cl  Cl30  1  0.320  0.851  0.631  1.0
  Cl  Cl31  1  0.820  0.649  0.369  1.0
  Cl  Cl32  1  0.206  0.895  0.147  1.0
  Cl  Cl33  1  0.706  0.605  0.853  1.0
  Cl  Cl34  1  0.794  0.105  0.853  1.0
  Cl  Cl35  1  0.294  0.395  0.147  1.0
  Cl  Cl36  1  0.271  0.599  0.407  1.0
  Cl  Cl37  1  0.771  0.901  0.593  1.0
  Cl  Cl38  1  0.729  0.401  0.593  1.0
  Cl  Cl39  1  0.229  0.099  0.407  1.0
[/CIF]
.
The material structure described by K3MoCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(4), one Cl(5), one Cl(6), two equivalent Cl(2), and two equivalent Cl(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(4), one Cl(6), two equivalent Cl(3), and two equivalent Cl(5) atoms. In the third K site, K(3) is bonded in a 9-coordinate geometry to one Cl(2), one Cl(5), two equivalent Cl(1), two equivalent Cl(4), and three equivalent Cl(6) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(4), and two equivalent Cl(6) atoms. In the second Mo site, Mo(2) is bonded in an octahedral geometry to two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded to one K(1), one K(3), two equivalent K(2), and one Mo(2) atom to form a mixture of distorted corner, edge, and face-sharing ClK4Mo trigonal bipyramids. In the second Cl site, Cl(6) is bonded in a 6-coordinate geometry to one K(1), one K(2), three equivalent K(3), and one Mo(1) atom. In the third Cl site, Cl(1) is bonded to one K(1), one K(2), two equivalent K(3), and one Mo(1) atom to form a mixture of distorted corner, edge, and face-sharing ClK4Mo square pyramids. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Mo(2) atom. In the fifth Cl site, Cl(3) is bonded to two equivalent K(1), two equivalent K(2), and one Mo(2) atom to form a mixture of distorted corner and edge-sharing ClK4Mo trigonal bipyramids. In the sixth Cl site, Cl(4) is bonded to one K(1), one K(2), two equivalent K(3), and one Mo(1) atom to form a mixture of distorted corner, edge, and face-sharing ClK4Mo square pyramids. is represented by the CIF file [CIF]
data_K3MoCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.594
_cell_length_b   12.077
_cell_length_c   12.740
_cell_angle_alpha   71.700
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1109.398
_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
  K  K0  1  0.930  0.266  0.183  1.0
  K  K1  1  0.430  0.234  0.817  1.0
  K  K2  1  0.070  0.734  0.817  1.0
  K  K3  1  0.570  0.766  0.183  1.0
  K  K4  1  0.429  0.114  0.181  1.0
  K  K5  1  0.929  0.386  0.819  1.0
  K  K6  1  0.571  0.886  0.819  1.0
  K  K7  1  0.071  0.614  0.181  1.0
  K  K8  1  0.445  0.354  0.405  1.0
  K  K9  1  0.945  0.146  0.595  1.0
  K  K10  1  0.555  0.646  0.595  1.0
  K  K11  1  0.055  0.854  0.405  1.0
  Mo  Mo12  1  0.500  0.000  0.500  1.0
  Mo  Mo13  1  0.000  0.500  0.500  1.0
  Mo  Mo14  1  0.500  0.500  0.000  1.0
  Mo  Mo15  1  0.000  0.000  0.000  1.0
  Cl  Cl16  1  0.004  0.377  0.380  1.0
  Cl  Cl17  1  0.504  0.123  0.620  1.0
  Cl  Cl18  1  0.996  0.623  0.620  1.0
  Cl  Cl19  1  0.496  0.877  0.380  1.0
  Cl  Cl20  1  0.702  0.506  0.149  1.0
  Cl  Cl21  1  0.202  0.994  0.851  1.0
  Cl  Cl22  1  0.298  0.494  0.851  1.0
  Cl  Cl23  1  0.798  0.006  0.149  1.0
  Cl  Cl24  1  0.632  0.313  1.000  1.0
  Cl  Cl25  1  0.132  0.187  0.000  1.0
  Cl  Cl26  1  0.368  0.687  0.000  1.0
  Cl  Cl27  1  0.868  0.813  1.000  1.0
  Cl  Cl28  1  0.680  0.149  0.369  1.0
  Cl  Cl29  1  0.180  0.351  0.631  1.0
  Cl  Cl30  1  0.320  0.851  0.631  1.0
  Cl  Cl31  1  0.820  0.649  0.369  1.0
  Cl  Cl32  1  0.206  0.895  0.147  1.0
  Cl  Cl33  1  0.706  0.605  0.853  1.0
  Cl  Cl34  1  0.794  0.105  0.853  1.0
  Cl  Cl35  1  0.294  0.395  0.147  1.0
  Cl  Cl36  1  0.271  0.599  0.407  1.0
  Cl  Cl37  1  0.771  0.901  0.593  1.0
  Cl  Cl38  1  0.729  0.401  0.593  1.0
  Cl  Cl39  1  0.229  0.099  0.407  1.0
[/CIF]
.