The material structure described by MgMo3Se4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), one Se(4), one Se(5), and one Se(8) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Mo(6), one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), and one Se(8) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(2) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  an edgeedge with one Mo(2)MoSe5 square pyramid,  an edgeedge with one Mo(3)MoSe5 square pyramid,  an edgeedge with one Mo(4)MoSe5 square pyramid,  an edgeedge with one Mo(5)MoSe5 square pyramid, and  an edgeedge with one Mo(1)Se5 square pyramid. In the second Mo site, Mo(2) is bonded to one Mo(6), one Se(1), one Se(2), one Se(6), and two equivalent Se(5) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(2)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(3)MoSe5 square pyramid, and  a faceface with one Mo(4)MoSe5 square pyramid. In the third Mo site, Mo(3) is bonded to one Mo(6), one Se(2), one Se(3), one Se(5), and two equivalent Se(7) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(3)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(2)MoSe5 square pyramid, and  a faceface with one Mo(5)MoSe5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Mo(6), one Se(4), one Se(6), one Se(8), and two equivalent Se(1) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(4)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(2)MoSe5 square pyramid, and  a faceface with one Mo(5)MoSe5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one Mo(6), one Se(3), one Se(7), one Se(8), and two equivalent Se(4) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(5)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(3)MoSe5 square pyramid, and  a faceface with one Mo(4)MoSe5 square pyramid. In the sixth Mo site, Mo(6) is bonded in a 10-coordinate geometry to one Mg(2), one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Se(5), one Se(6), one Se(7), and two equivalent Se(8) atoms. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and two equivalent Mo(4) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mg(2), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one Mo(1), one Mo(3), and one Mo(5) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mo(1), one Mo(4), and two equivalent Mo(5) atoms. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mo(3), one Mo(6), and two equivalent Mo(2) atoms. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mg(2), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a rectangular see-saw-like geometry to one Mo(5), one Mo(6), and two equivalent Mo(3) atoms. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mo(4), one Mo(5), and two equivalent Mo(6) atoms. is represented by the CIF file [CIF]
data_MgMo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.307
_cell_length_b   9.493
_cell_length_c   9.692
_cell_angle_alpha   66.540
_cell_angle_beta   64.888
_cell_angle_gamma   65.365
_symmetry_Int_Tables_number   1
_cell_volume   678.874
_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
  Mg  Mg0  1  0.368  0.278  0.679  1.0
  Mg  Mg1  1  0.220  0.776  0.764  1.0
  Mg  Mg2  1  0.780  0.224  0.236  1.0
  Mg  Mg3  1  0.632  0.722  0.321  1.0
  Mo  Mo4  1  0.552  0.687  0.860  1.0
  Mo  Mo5  1  0.813  0.643  0.938  1.0
  Mo  Mo6  1  0.861  0.557  0.682  1.0
  Mo  Mo7  1  0.640  0.940  0.817  1.0
  Mo  Mo8  1  0.684  0.854  0.564  1.0
  Mo  Mo9  1  0.945  0.811  0.640  1.0
  Mo  Mo10  1  0.055  0.189  0.360  1.0
  Mo  Mo11  1  0.316  0.146  0.436  1.0
  Mo  Mo12  1  0.360  0.060  0.183  1.0
  Mo  Mo13  1  0.139  0.443  0.318  1.0
  Mo  Mo14  1  0.187  0.357  0.062  1.0
  Mo  Mo15  1  0.448  0.313  0.140  1.0
  Se  Se16  1  0.495  0.227  0.897  1.0
  Se  Se17  1  0.735  0.395  0.965  1.0
  Se  Se18  1  0.597  0.595  0.621  1.0
  Se  Se19  1  0.379  0.982  0.734  1.0
  Se  Se20  1  0.117  0.520  0.766  1.0
  Se  Se21  1  0.894  0.891  0.894  1.0
  Se  Se22  1  0.983  0.731  0.398  1.0
  Se  Se23  1  0.763  0.106  0.534  1.0
  Se  Se24  1  0.237  0.894  0.466  1.0
  Se  Se25  1  0.017  0.269  0.602  1.0
  Se  Se26  1  0.106  0.109  0.106  1.0
  Se  Se27  1  0.883  0.480  0.234  1.0
  Se  Se28  1  0.621  0.018  0.266  1.0
  Se  Se29  1  0.403  0.405  0.379  1.0
  Se  Se30  1  0.265  0.605  0.035  1.0
  Se  Se31  1  0.505  0.773  0.103  1.0
[/CIF]
.
The material structure described by MgMo3Se4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), one Se(4), one Se(5), and one Se(8) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Mo(6), one Se(2), one Se(3), one Se(4), one Se(5), one Se(6), and one Se(8) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(2) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  an edgeedge with one Mo(2)MoSe5 square pyramid,  an edgeedge with one Mo(3)MoSe5 square pyramid,  an edgeedge with one Mo(4)MoSe5 square pyramid,  an edgeedge with one Mo(5)MoSe5 square pyramid, and  an edgeedge with one Mo(1)Se5 square pyramid. In the second Mo site, Mo(2) is bonded to one Mo(6), one Se(1), one Se(2), one Se(6), and two equivalent Se(5) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(2)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(3)MoSe5 square pyramid, and  a faceface with one Mo(4)MoSe5 square pyramid. In the third Mo site, Mo(3) is bonded to one Mo(6), one Se(2), one Se(3), one Se(5), and two equivalent Se(7) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(3)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(2)MoSe5 square pyramid, and  a faceface with one Mo(5)MoSe5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Mo(6), one Se(4), one Se(6), one Se(8), and two equivalent Se(1) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(5)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(4)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(2)MoSe5 square pyramid, and  a faceface with one Mo(5)MoSe5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one Mo(6), one Se(3), one Se(7), one Se(8), and two equivalent Se(4) atoms to form distorted MoMoSe5 square pyramids that share  a cornercorner with one Mo(2)MoSe5 square pyramid,  a cornercorner with one Mo(3)MoSe5 square pyramid,  a cornercorner with one Mo(4)MoSe5 square pyramid,  a cornercorner with one Mo(1)Se5 square pyramid,  an edgeedge with one Mo(5)MoSe5 square pyramid,  an edgeedge with one Mo(1)Se5 square pyramid,  a faceface with one Mo(3)MoSe5 square pyramid, and  a faceface with one Mo(4)MoSe5 square pyramid. In the sixth Mo site, Mo(6) is bonded in a 10-coordinate geometry to one Mg(2), one Mo(2), one Mo(3), one Mo(4), one Mo(5), one Se(5), one Se(6), one Se(7), and two equivalent Se(8) atoms. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and two equivalent Mo(4) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mg(2), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), one Mo(1), one Mo(3), and one Mo(5) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mo(1), one Mo(4), and two equivalent Mo(5) atoms. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mo(3), one Mo(6), and two equivalent Mo(2) atoms. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mg(2), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a rectangular see-saw-like geometry to one Mo(5), one Mo(6), and two equivalent Mo(3) atoms. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mo(4), one Mo(5), and two equivalent Mo(6) atoms. is represented by the CIF file [CIF]
data_MgMo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.307
_cell_length_b   9.493
_cell_length_c   9.692
_cell_angle_alpha   66.540
_cell_angle_beta   64.888
_cell_angle_gamma   65.365
_symmetry_Int_Tables_number   1
_cell_volume   678.874
_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
  Mg  Mg0  1  0.368  0.278  0.679  1.0
  Mg  Mg1  1  0.220  0.776  0.764  1.0
  Mg  Mg2  1  0.780  0.224  0.236  1.0
  Mg  Mg3  1  0.632  0.722  0.321  1.0
  Mo  Mo4  1  0.552  0.687  0.860  1.0
  Mo  Mo5  1  0.813  0.643  0.938  1.0
  Mo  Mo6  1  0.861  0.557  0.682  1.0
  Mo  Mo7  1  0.640  0.940  0.817  1.0
  Mo  Mo8  1  0.684  0.854  0.564  1.0
  Mo  Mo9  1  0.945  0.811  0.640  1.0
  Mo  Mo10  1  0.055  0.189  0.360  1.0
  Mo  Mo11  1  0.316  0.146  0.436  1.0
  Mo  Mo12  1  0.360  0.060  0.183  1.0
  Mo  Mo13  1  0.139  0.443  0.318  1.0
  Mo  Mo14  1  0.187  0.357  0.062  1.0
  Mo  Mo15  1  0.448  0.313  0.140  1.0
  Se  Se16  1  0.495  0.227  0.897  1.0
  Se  Se17  1  0.735  0.395  0.965  1.0
  Se  Se18  1  0.597  0.595  0.621  1.0
  Se  Se19  1  0.379  0.982  0.734  1.0
  Se  Se20  1  0.117  0.520  0.766  1.0
  Se  Se21  1  0.894  0.891  0.894  1.0
  Se  Se22  1  0.983  0.731  0.398  1.0
  Se  Se23  1  0.763  0.106  0.534  1.0
  Se  Se24  1  0.237  0.894  0.466  1.0
  Se  Se25  1  0.017  0.269  0.602  1.0
  Se  Se26  1  0.106  0.109  0.106  1.0
  Se  Se27  1  0.883  0.480  0.234  1.0
  Se  Se28  1  0.621  0.018  0.266  1.0
  Se  Se29  1  0.403  0.405  0.379  1.0
  Se  Se30  1  0.265  0.605  0.035  1.0
  Se  Se31  1  0.505  0.773  0.103  1.0
[/CIF]
.