The material described by Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(15), one Se(16), one Se(2), one Se(3), and one Se(4) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(11), one Se(2), one Se(3), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(12), one Se(16), one Se(2), one Se(5), and one Se(7) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one Se(13), one Se(3), one Se(4), one Se(6), and one Se(8) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one Co(1), one Se(1), one Se(16), one Se(4), one Se(7), and one Se(8) atom. In the sixth Mo site, Mo(6) is bonded to one Se(5), one Se(6), one Se(7), one Se(8), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the seventh Mo site, Mo(7) is bonded in a 5-coordinate geometry to one Se(10), one Se(11), one Se(12), one Se(8), and one Se(9) atom. In the eighth Mo site, Mo(8) is bonded to one Se(1), one Se(10), one Se(13), one Se(16), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the ninth Mo site, Mo(9) is bonded to one Se(11), one Se(13), one Se(14), one Se(4), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the tenth Mo site, Mo(10) is bonded to one Se(1), one Se(10), one Se(12), one Se(15), and one Se(5) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the eleventh Mo site, Mo(11) is bonded to one Se(11), one Se(12), one Se(14), one Se(15), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the twelfth Mo site, Mo(12) is bonded to one Se(1), one Se(13), one Se(14), one Se(15), and one Se(2) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. Co(1) is bonded in a 4-coordinate geometry to one Mo(5), one Se(1), one Se(11), one Se(7), and one Se(8) atom. There are sixteen inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(10), one Mo(12), one Mo(5), one Mo(8), and one Co(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(12), one Mo(2), and one Mo(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), and one Mo(9) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(3), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(11), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(5), one Mo(6), and one Co(1) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), one Mo(7), and one Co(1) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Mo(6), one Mo(7), one Mo(8), and one Mo(9) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(7), and one Mo(8) atom. In the eleventh Se site, Se(11) is bonded in a 5-coordinate geometry to one Mo(11), one Mo(2), one Mo(7), one Mo(9), and one Co(1) atom. In the twelfth Se site, Se(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(11), one Mo(3), and one Mo(7) atom. In the thirteenth Se site, Se(13) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(8), and one Mo(9) atom. In the fourteenth Se site, Se(14) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(12), and one Mo(9) atom. In the fifteenth Se site, Se(15) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(10), one Mo(11), and one Mo(12) atom. In the sixteenth Se site, Se(16) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Mo(8) atom. is represented by the CIF card [CIF]
data_Co(Mo3Se4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.330
_cell_length_b   9.407
_cell_length_c   9.409
_cell_angle_alpha   62.221
_cell_angle_beta   62.401
_cell_angle_gamma   62.504
_symmetry_Int_Tables_number   1
_cell_volume   614.857
_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
  Co  Co0  1  0.298  0.206  0.851  1.0
  Mo  Mo1  1  0.131  0.454  0.325  1.0
  Mo  Mo2  1  0.321  0.133  0.447  1.0
  Mo  Mo3  1  0.049  0.186  0.365  1.0
  Mo  Mo4  1  0.448  0.323  0.135  1.0
  Mo  Mo5  1  0.174  0.374  0.052  1.0
  Mo  Mo6  1  0.370  0.049  0.171  1.0
  Mo  Mo7  1  0.632  0.953  0.821  1.0
  Mo  Mo8  1  0.820  0.633  0.951  1.0
  Mo  Mo9  1  0.549  0.679  0.868  1.0
  Mo  Mo10  1  0.951  0.822  0.631  1.0
  Mo  Mo11  1  0.681  0.868  0.546  1.0
  Mo  Mo12  1  0.867  0.549  0.679  1.0
  Se  Se13  1  0.122  0.497  0.756  1.0
  Se  Se14  1  0.006  0.254  0.618  1.0
  Se  Se15  1  0.391  0.392  0.393  1.0
  Se  Se16  1  0.248  0.622  0.009  1.0
  Se  Se17  1  0.247  0.884  0.489  1.0
  Se  Se18  1  0.616  0.005  0.256  1.0
  Se  Se19  1  0.105  0.098  0.114  1.0
  Se  Se20  1  0.512  0.244  0.878  1.0
  Se  Se21  1  0.507  0.752  0.118  1.0
  Se  Se22  1  0.894  0.890  0.889  1.0
  Se  Se23  1  0.378  0.989  0.742  1.0
  Se  Se24  1  0.757  0.117  0.505  1.0
  Se  Se25  1  0.745  0.382  0.995  1.0
  Se  Se26  1  0.607  0.609  0.610  1.0
  Se  Se27  1  0.995  0.746  0.383  1.0
  Se  Se28  1  0.879  0.498  0.247  1.0
[/CIF]
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The material described by Co(Mo3Se4)4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(15), one Se(16), one Se(2), one Se(3), and one Se(4) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(11), one Se(2), one Se(3), one Se(5), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(12), one Se(16), one Se(2), one Se(5), and one Se(7) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one Se(13), one Se(3), one Se(4), one Se(6), and one Se(8) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one Co(1), one Se(1), one Se(16), one Se(4), one Se(7), and one Se(8) atom. In the sixth Mo site, Mo(6) is bonded to one Se(5), one Se(6), one Se(7), one Se(8), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the seventh Mo site, Mo(7) is bonded in a 5-coordinate geometry to one Se(10), one Se(11), one Se(12), one Se(8), and one Se(9) atom. In the eighth Mo site, Mo(8) is bonded to one Se(1), one Se(10), one Se(13), one Se(16), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the ninth Mo site, Mo(9) is bonded to one Se(11), one Se(13), one Se(14), one Se(4), and one Se(9) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the tenth Mo site, Mo(10) is bonded to one Se(1), one Se(10), one Se(12), one Se(15), and one Se(5) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the eleventh Mo site, Mo(11) is bonded to one Se(11), one Se(12), one Se(14), one Se(15), and one Se(6) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. In the twelfth Mo site, Mo(12) is bonded to one Se(1), one Se(13), one Se(14), one Se(15), and one Se(2) atom to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. Co(1) is bonded in a 4-coordinate geometry to one Mo(5), one Se(1), one Se(11), one Se(7), and one Se(8) atom. There are sixteen inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mo(10), one Mo(12), one Mo(5), one Mo(8), and one Co(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(12), one Mo(2), and one Mo(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Mo(4) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), and one Mo(9) atom. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(3), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(11), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(5), one Mo(6), and one Co(1) atom. In the eighth Se site, Se(8) is bonded in a 5-coordinate geometry to one Mo(4), one Mo(5), one Mo(6), one Mo(7), and one Co(1) atom. In the ninth Se site, Se(9) is bonded in a 4-coordinate geometry to one Mo(6), one Mo(7), one Mo(8), and one Mo(9) atom. In the tenth Se site, Se(10) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(7), and one Mo(8) atom. In the eleventh Se site, Se(11) is bonded in a 5-coordinate geometry to one Mo(11), one Mo(2), one Mo(7), one Mo(9), and one Co(1) atom. In the twelfth Se site, Se(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(11), one Mo(3), and one Mo(7) atom. In the thirteenth Se site, Se(13) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(8), and one Mo(9) atom. In the fourteenth Se site, Se(14) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(12), and one Mo(9) atom. In the fifteenth Se site, Se(15) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(10), one Mo(11), and one Mo(12) atom. In the sixteenth Se site, Se(16) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Mo(8) atom. is represented by the CIF card [CIF]
data_Co(Mo3Se4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.330
_cell_length_b   9.407
_cell_length_c   9.409
_cell_angle_alpha   62.221
_cell_angle_beta   62.401
_cell_angle_gamma   62.504
_symmetry_Int_Tables_number   1
_cell_volume   614.857
_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
  Co  Co0  1  0.298  0.206  0.851  1.0
  Mo  Mo1  1  0.131  0.454  0.325  1.0
  Mo  Mo2  1  0.321  0.133  0.447  1.0
  Mo  Mo3  1  0.049  0.186  0.365  1.0
  Mo  Mo4  1  0.448  0.323  0.135  1.0
  Mo  Mo5  1  0.174  0.374  0.052  1.0
  Mo  Mo6  1  0.370  0.049  0.171  1.0
  Mo  Mo7  1  0.632  0.953  0.821  1.0
  Mo  Mo8  1  0.820  0.633  0.951  1.0
  Mo  Mo9  1  0.549  0.679  0.868  1.0
  Mo  Mo10  1  0.951  0.822  0.631  1.0
  Mo  Mo11  1  0.681  0.868  0.546  1.0
  Mo  Mo12  1  0.867  0.549  0.679  1.0
  Se  Se13  1  0.122  0.497  0.756  1.0
  Se  Se14  1  0.006  0.254  0.618  1.0
  Se  Se15  1  0.391  0.392  0.393  1.0
  Se  Se16  1  0.248  0.622  0.009  1.0
  Se  Se17  1  0.247  0.884  0.489  1.0
  Se  Se18  1  0.616  0.005  0.256  1.0
  Se  Se19  1  0.105  0.098  0.114  1.0
  Se  Se20  1  0.512  0.244  0.878  1.0
  Se  Se21  1  0.507  0.752  0.118  1.0
  Se  Se22  1  0.894  0.890  0.889  1.0
  Se  Se23  1  0.378  0.989  0.742  1.0
  Se  Se24  1  0.757  0.117  0.505  1.0
  Se  Se25  1  0.745  0.382  0.995  1.0
  Se  Se26  1  0.607  0.609  0.610  1.0
  Se  Se27  1  0.995  0.746  0.383  1.0
  Se  Se28  1  0.879  0.498  0.247  1.0
[/CIF]
.