The compound described by K(Mo6S7)2 crystallizes in the trigonal P-31c space group. K(1) is bonded in a body-centered cubic geometry to two equivalent S(3) and six equivalent S(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to one S(2) and three equivalent S(1) atoms. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are three inequivalent S sites. In the first S site, S(3) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Mo(2) atoms. In the second S site, S(1) is bonded in a distorted pentagonal planar geometry to one K(1), one Mo(2), and three equivalent Mo(1) atoms. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_K(Mo6S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.280
_cell_length_b   9.280
_cell_length_c   16.482
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1229.153
_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  0.667  0.333  0.750  1.0
  K  K1  1  0.333  0.667  0.250  1.0
  Mo  Mo2  1  0.669  0.503  0.316  1.0
  Mo  Mo3  1  0.653  0.158  0.458  1.0
  Mo  Mo4  1  0.497  0.166  0.316  1.0
  Mo  Mo5  1  0.347  0.505  0.958  1.0
  Mo  Mo6  1  0.158  0.653  0.958  1.0
  Mo  Mo7  1  0.347  0.842  0.542  1.0
  Mo  Mo8  1  0.505  0.347  0.458  1.0
  Mo  Mo9  1  0.842  0.495  0.458  1.0
  Mo  Mo10  1  0.669  0.166  0.184  1.0
  Mo  Mo11  1  0.834  0.331  0.316  1.0
  Mo  Mo12  1  0.495  0.842  0.958  1.0
  Mo  Mo13  1  0.331  0.497  0.684  1.0
  Mo  Mo14  1  0.495  0.653  0.542  1.0
  Mo  Mo15  1  0.505  0.158  0.042  1.0
  Mo  Mo16  1  0.834  0.503  0.184  1.0
  Mo  Mo17  1  0.158  0.505  0.542  1.0
  Mo  Mo18  1  0.503  0.834  0.684  1.0
  Mo  Mo19  1  0.331  0.834  0.816  1.0
  Mo  Mo20  1  0.653  0.495  0.042  1.0
  Mo  Mo21  1  0.842  0.347  0.042  1.0
  Mo  Mo22  1  0.166  0.497  0.816  1.0
  Mo  Mo23  1  0.497  0.331  0.184  1.0
  Mo  Mo24  1  0.166  0.669  0.684  1.0
  Mo  Mo25  1  0.503  0.669  0.816  1.0
  S  S26  1  0.339  0.362  0.819  1.0
  S  S27  1  0.362  0.339  0.319  1.0
  S  S28  1  0.958  0.309  0.443  1.0
  S  S29  1  0.362  0.023  0.181  1.0
  S  S30  1  0.638  0.977  0.819  1.0
  S  S31  1  0.352  0.042  0.443  1.0
  S  S32  1  0.638  0.661  0.681  1.0
  S  S33  1  0.691  0.648  0.443  1.0
  S  S34  1  0.667  0.333  0.568  1.0
  S  S35  1  0.352  0.309  0.057  1.0
  S  S36  1  0.339  0.977  0.681  1.0
  S  S37  1  0.958  0.648  0.057  1.0
  S  S38  1  0.648  0.691  0.943  1.0
  S  S39  1  0.977  0.638  0.319  1.0
  S  S40  1  0.661  0.638  0.181  1.0
  S  S41  1  0.691  0.042  0.057  1.0
  S  S42  1  0.333  0.667  0.432  1.0
  S  S43  1  0.667  0.333  0.932  1.0
  S  S44  1  0.023  0.661  0.819  1.0
  S  S45  1  0.977  0.339  0.181  1.0
  S  S46  1  0.042  0.691  0.557  1.0
  S  S47  1  0.042  0.352  0.943  1.0
  S  S48  1  0.309  0.958  0.943  1.0
  S  S49  1  0.333  0.667  0.068  1.0
  S  S50  1  0.023  0.362  0.681  1.0
  S  S51  1  0.309  0.352  0.557  1.0
  S  S52  1  0.661  0.023  0.319  1.0
  S  S53  1  0.648  0.958  0.557  1.0
[/CIF]
.
The compound described by K(Mo6S7)2 crystallizes in the trigonal P-31c space group. K(1) is bonded in a body-centered cubic geometry to two equivalent S(3) and six equivalent S(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to one S(2) and three equivalent S(1) atoms. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are three inequivalent S sites. In the first S site, S(3) is bonded in a 4-coordinate geometry to one K(1) and three equivalent Mo(2) atoms. In the second S site, S(1) is bonded in a distorted pentagonal planar geometry to one K(1), one Mo(2), and three equivalent Mo(1) atoms. In the third S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1) and three equivalent Mo(2) atoms. is represented by the CIF card [CIF]
data_K(Mo6S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.280
_cell_length_b   9.280
_cell_length_c   16.482
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1229.153
_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  0.667  0.333  0.750  1.0
  K  K1  1  0.333  0.667  0.250  1.0
  Mo  Mo2  1  0.669  0.503  0.316  1.0
  Mo  Mo3  1  0.653  0.158  0.458  1.0
  Mo  Mo4  1  0.497  0.166  0.316  1.0
  Mo  Mo5  1  0.347  0.505  0.958  1.0
  Mo  Mo6  1  0.158  0.653  0.958  1.0
  Mo  Mo7  1  0.347  0.842  0.542  1.0
  Mo  Mo8  1  0.505  0.347  0.458  1.0
  Mo  Mo9  1  0.842  0.495  0.458  1.0
  Mo  Mo10  1  0.669  0.166  0.184  1.0
  Mo  Mo11  1  0.834  0.331  0.316  1.0
  Mo  Mo12  1  0.495  0.842  0.958  1.0
  Mo  Mo13  1  0.331  0.497  0.684  1.0
  Mo  Mo14  1  0.495  0.653  0.542  1.0
  Mo  Mo15  1  0.505  0.158  0.042  1.0
  Mo  Mo16  1  0.834  0.503  0.184  1.0
  Mo  Mo17  1  0.158  0.505  0.542  1.0
  Mo  Mo18  1  0.503  0.834  0.684  1.0
  Mo  Mo19  1  0.331  0.834  0.816  1.0
  Mo  Mo20  1  0.653  0.495  0.042  1.0
  Mo  Mo21  1  0.842  0.347  0.042  1.0
  Mo  Mo22  1  0.166  0.497  0.816  1.0
  Mo  Mo23  1  0.497  0.331  0.184  1.0
  Mo  Mo24  1  0.166  0.669  0.684  1.0
  Mo  Mo25  1  0.503  0.669  0.816  1.0
  S  S26  1  0.339  0.362  0.819  1.0
  S  S27  1  0.362  0.339  0.319  1.0
  S  S28  1  0.958  0.309  0.443  1.0
  S  S29  1  0.362  0.023  0.181  1.0
  S  S30  1  0.638  0.977  0.819  1.0
  S  S31  1  0.352  0.042  0.443  1.0
  S  S32  1  0.638  0.661  0.681  1.0
  S  S33  1  0.691  0.648  0.443  1.0
  S  S34  1  0.667  0.333  0.568  1.0
  S  S35  1  0.352  0.309  0.057  1.0
  S  S36  1  0.339  0.977  0.681  1.0
  S  S37  1  0.958  0.648  0.057  1.0
  S  S38  1  0.648  0.691  0.943  1.0
  S  S39  1  0.977  0.638  0.319  1.0
  S  S40  1  0.661  0.638  0.181  1.0
  S  S41  1  0.691  0.042  0.057  1.0
  S  S42  1  0.333  0.667  0.432  1.0
  S  S43  1  0.667  0.333  0.932  1.0
  S  S44  1  0.023  0.661  0.819  1.0
  S  S45  1  0.977  0.339  0.181  1.0
  S  S46  1  0.042  0.691  0.557  1.0
  S  S47  1  0.042  0.352  0.943  1.0
  S  S48  1  0.309  0.958  0.943  1.0
  S  S49  1  0.333  0.667  0.068  1.0
  S  S50  1  0.023  0.362  0.681  1.0
  S  S51  1  0.309  0.352  0.557  1.0
  S  S52  1  0.661  0.023  0.319  1.0
  S  S53  1  0.648  0.958  0.557  1.0
[/CIF]
.