The structure described by K6Mo6C5N5Se8 crystallizes in the tetragonal I4 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one N(1), two equivalent Se(1), and two equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to four equivalent N(1), two equivalent Se(1), and two equivalent Se(2) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one C(2), two equivalent Se(1), and two equivalent Se(2) atoms to form distorted MoCSe4 square pyramids that share  an edgeedge with one Mo(2)CSe4 square pyramid,  an edgeedge with one Mo(3)Se4N square pyramid, and edges with two equivalent Mo(1)CSe4 square pyramids. In the second Mo site, Mo(2) is bonded to one C(1) and four equivalent Se(2) atoms to form distorted edge-sharing MoCSe4 square pyramids. In the third Mo site, Mo(3) is bonded to one N(2) and four equivalent Se(1) atoms to form distorted edge-sharing MoSe4N square pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Mo(2) and one N(2) atom. In the second C site, C(2) is bonded in a distorted single-bond geometry to one Mo(1) and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one C(2) atom. In the second N site, N(2) is bonded in a 1-coordinate geometry to one Mo(3) and one C(1) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Mo(3), and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Mo(2), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_K6Mo6C5Se8N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.566
_cell_length_b   9.566
_cell_length_c   9.566
_cell_angle_alpha   104.699
_cell_angle_beta   104.699
_cell_angle_gamma   119.505
_symmetry_Int_Tables_number   1
_cell_volume   658.144
_cell_formula_units_Z   1
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  0.274  0.632  0.907  1.0
  K  K1  1  0.725  0.367  0.093  1.0
  K  K2  1  0.632  0.725  0.358  1.0
  K  K3  1  0.367  0.274  0.642  1.0
  K  K4  1  0.750  0.250  0.500  1.0
  K  K5  1  0.250  0.750  0.500  1.0
  Mo  Mo6  1  0.154  0.947  0.100  1.0
  Mo  Mo7  1  0.846  0.053  0.900  1.0
  Mo  Mo8  1  0.947  0.846  0.793  1.0
  Mo  Mo9  1  0.053  0.154  0.207  1.0
  Mo  Mo10  1  0.792  0.792  0.000  1.0
  Mo  Mo11  1  0.205  0.205  0.000  1.0
  C  C12  1  0.565  0.565  0.000  1.0
  C  C13  1  0.105  0.332  0.438  1.0
  C  C14  1  0.894  0.667  0.562  1.0
  C  C15  1  0.332  0.894  0.227  1.0
  C  C16  1  0.667  0.105  0.773  1.0
  Se  Se17  1  0.391  0.287  0.295  1.0
  Se  Se18  1  0.992  0.096  0.705  1.0
  Se  Se19  1  0.287  0.992  0.896  1.0
  Se  Se20  1  0.096  0.391  0.104  1.0
  Se  Se21  1  0.609  0.713  0.705  1.0
  Se  Se22  1  0.007  0.904  0.295  1.0
  Se  Se23  1  0.713  0.007  0.104  1.0
  Se  Se24  1  0.904  0.609  0.896  1.0
  N  N25  1  0.132  0.430  0.562  1.0
  N  N26  1  0.868  0.570  0.438  1.0
  N  N27  1  0.430  0.868  0.298  1.0
  N  N28  1  0.570  0.132  0.702  1.0
  N  N29  1  0.442  0.442  0.000  1.0
[/CIF]
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The structure described by K6Mo6C5N5Se8 crystallizes in the tetragonal I4 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one N(1), two equivalent Se(1), and two equivalent Se(2) atoms. In the second K site, K(2) is bonded in a 4-coordinate geometry to four equivalent N(1), two equivalent Se(1), and two equivalent Se(2) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one C(2), two equivalent Se(1), and two equivalent Se(2) atoms to form distorted MoCSe4 square pyramids that share  an edgeedge with one Mo(2)CSe4 square pyramid,  an edgeedge with one Mo(3)Se4N square pyramid, and edges with two equivalent Mo(1)CSe4 square pyramids. In the second Mo site, Mo(2) is bonded to one C(1) and four equivalent Se(2) atoms to form distorted edge-sharing MoCSe4 square pyramids. In the third Mo site, Mo(3) is bonded to one N(2) and four equivalent Se(1) atoms to form distorted edge-sharing MoSe4N square pyramids. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Mo(2) and one N(2) atom. In the second C site, C(2) is bonded in a distorted single-bond geometry to one Mo(1) and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one K(1), two equivalent K(2), and one C(2) atom. In the second N site, N(2) is bonded in a 1-coordinate geometry to one Mo(3) and one C(1) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Mo(3), and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one K(2), two equivalent K(1), one Mo(2), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_K6Mo6C5Se8N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.566
_cell_length_b   9.566
_cell_length_c   9.566
_cell_angle_alpha   104.699
_cell_angle_beta   104.699
_cell_angle_gamma   119.505
_symmetry_Int_Tables_number   1
_cell_volume   658.144
_cell_formula_units_Z   1
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  0.274  0.632  0.907  1.0
  K  K1  1  0.725  0.367  0.093  1.0
  K  K2  1  0.632  0.725  0.358  1.0
  K  K3  1  0.367  0.274  0.642  1.0
  K  K4  1  0.750  0.250  0.500  1.0
  K  K5  1  0.250  0.750  0.500  1.0
  Mo  Mo6  1  0.154  0.947  0.100  1.0
  Mo  Mo7  1  0.846  0.053  0.900  1.0
  Mo  Mo8  1  0.947  0.846  0.793  1.0
  Mo  Mo9  1  0.053  0.154  0.207  1.0
  Mo  Mo10  1  0.792  0.792  0.000  1.0
  Mo  Mo11  1  0.205  0.205  0.000  1.0
  C  C12  1  0.565  0.565  0.000  1.0
  C  C13  1  0.105  0.332  0.438  1.0
  C  C14  1  0.894  0.667  0.562  1.0
  C  C15  1  0.332  0.894  0.227  1.0
  C  C16  1  0.667  0.105  0.773  1.0
  Se  Se17  1  0.391  0.287  0.295  1.0
  Se  Se18  1  0.992  0.096  0.705  1.0
  Se  Se19  1  0.287  0.992  0.896  1.0
  Se  Se20  1  0.096  0.391  0.104  1.0
  Se  Se21  1  0.609  0.713  0.705  1.0
  Se  Se22  1  0.007  0.904  0.295  1.0
  Se  Se23  1  0.713  0.007  0.104  1.0
  Se  Se24  1  0.904  0.609  0.896  1.0
  N  N25  1  0.132  0.430  0.562  1.0
  N  N26  1  0.868  0.570  0.438  1.0
  N  N27  1  0.430  0.868  0.298  1.0
  N  N28  1  0.570  0.132  0.702  1.0
  N  N29  1  0.442  0.442  0.000  1.0
[/CIF]
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