The material structure described by Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one Se(2), one Se(3), one Se(4), one Se(6), and one Se(7) atom to form distorted MgSe5 trigonal bipyramids that share  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(4)Se5 square pyramids, corners with two equivalent Mo(6)Se5 square pyramids, corners with three equivalent Mo(1)Se5 square pyramids, corners with three equivalent Mo(2)Se5 square pyramids, corners with three equivalent Mo(3)Se5 square pyramids,  an edgeedge with one Mo(4)Se5 square pyramid, and  an edgeedge with one Mo(5)Se5 square pyramid. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(3), one Se(4), one Se(7), and two equivalent Se(1) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(4)Se5 square pyramids, corners with three equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(1)Se5 square pyramid, edges with two equivalent Mo(3)Se5 square pyramids, and edges with two equivalent Mo(4)Se5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(5), one Se(6), one Se(8), and two equivalent Se(2) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(6)Se5 square pyramids, corners with three equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(2)Se5 square pyramid, edges with two equivalent Mo(5)Se5 square pyramids, and edges with two equivalent Mo(6)Se5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(3), one Se(4), one Se(5), and one Se(7) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(1)Se5 square pyramid,  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  a cornercorner with one Mo(6)Se5 square pyramid, corners with three equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(5)Se5 square pyramid, edges with two equivalent Mo(1)Se5 square pyramids, and edges with two equivalent Mo(4)Se5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(7) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(1)Se5 square pyramids, corners with two equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(4)Se5 square pyramid, edges with two equivalent Mo(1)Se5 square pyramids, edges with two equivalent Mo(3)Se5 square pyramids, and  an edgeedge with one Mg(1)Se5 trigonal bipyramid. In the fifth Mo site, Mo(5) is bonded to one Se(2), one Se(3), one Se(5), one Se(6), and one Se(8) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(1)Se5 square pyramid,  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  a cornercorner with one Mo(6)Se5 square pyramid,  a cornercorner with one Mg(1)Se5 trigonal bipyramid,  an edgeedge with one Mo(3)Se5 square pyramid, edges with two equivalent Mo(2)Se5 square pyramids, edges with two equivalent Mo(6)Se5 square pyramids, and  an edgeedge with one Mg(1)Se5 trigonal bipyramid. In the sixth Mo site, Mo(6) is bonded to one Se(2), one Se(5), one Se(6), and two equivalent Se(8) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(2)Se5 square pyramids, corners with two equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(6)Se5 square pyramid, edges with two equivalent Mo(2)Se5 square pyramids, and edges with two equivalent Mo(5)Se5 square pyramids. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Mo(4), and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and one Mo(4) atom. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and two equivalent Mo(4) atoms. In the eighth Se site, Se(8) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(5), and two equivalent Mo(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.838
_cell_length_b   6.856
_cell_length_c   13.662
_cell_angle_alpha   90.793
_cell_angle_beta   94.338
_cell_angle_gamma   94.473
_symmetry_Int_Tables_number   1
_cell_volume   636.562
_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
  Mg  Mg0  1  0.117  0.917  0.748  1.0
  Mg  Mg1  1  0.883  0.083  0.252  1.0
  Mo  Mo2  1  0.231  0.411  0.521  1.0
  Mo  Mo3  1  0.236  0.413  0.023  1.0
  Mo  Mo4  1  0.413  0.552  0.368  1.0
  Mo  Mo5  1  0.456  0.766  0.541  1.0
  Mo  Mo6  1  0.417  0.552  0.867  1.0
  Mo  Mo7  1  0.457  0.766  0.040  1.0
  Mo  Mo8  1  0.544  0.234  0.459  1.0
  Mo  Mo9  1  0.587  0.448  0.632  1.0
  Mo  Mo10  1  0.543  0.234  0.960  1.0
  Mo  Mo11  1  0.583  0.448  0.133  1.0
  Mo  Mo12  1  0.769  0.589  0.479  1.0
  Mo  Mo13  1  0.764  0.587  0.977  1.0
  Se  Se14  1  0.132  0.734  0.435  1.0
  Se  Se15  1  0.129  0.738  0.934  1.0
  Se  Se16  1  0.269  0.609  0.682  1.0
  Se  Se17  1  0.211  0.216  0.359  1.0
  Se  Se18  1  0.272  0.619  0.183  1.0
  Se  Se19  1  0.208  0.227  0.858  1.0
  Se  Se20  1  0.371  0.120  0.618  1.0
  Se  Se21  1  0.375  0.119  0.118  1.0
  Se  Se22  1  0.629  0.880  0.382  1.0
  Se  Se23  1  0.625  0.881  0.882  1.0
  Se  Se24  1  0.789  0.784  0.641  1.0
  Se  Se25  1  0.731  0.391  0.318  1.0
  Se  Se26  1  0.792  0.773  0.142  1.0
  Se  Se27  1  0.728  0.381  0.817  1.0
  Se  Se28  1  0.868  0.266  0.565  1.0
  Se  Se29  1  0.871  0.262  0.066  1.0
[/CIF]
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The material structure described by Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one Se(2), one Se(3), one Se(4), one Se(6), and one Se(7) atom to form distorted MgSe5 trigonal bipyramids that share  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(4)Se5 square pyramids, corners with two equivalent Mo(6)Se5 square pyramids, corners with three equivalent Mo(1)Se5 square pyramids, corners with three equivalent Mo(2)Se5 square pyramids, corners with three equivalent Mo(3)Se5 square pyramids,  an edgeedge with one Mo(4)Se5 square pyramid, and  an edgeedge with one Mo(5)Se5 square pyramid. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(3), one Se(4), one Se(7), and two equivalent Se(1) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(4)Se5 square pyramids, corners with three equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(1)Se5 square pyramid, edges with two equivalent Mo(3)Se5 square pyramids, and edges with two equivalent Mo(4)Se5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(5), one Se(6), one Se(8), and two equivalent Se(2) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(6)Se5 square pyramids, corners with three equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(2)Se5 square pyramid, edges with two equivalent Mo(5)Se5 square pyramids, and edges with two equivalent Mo(6)Se5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(3), one Se(4), one Se(5), and one Se(7) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(1)Se5 square pyramid,  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  a cornercorner with one Mo(6)Se5 square pyramid, corners with three equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(5)Se5 square pyramid, edges with two equivalent Mo(1)Se5 square pyramids, and edges with two equivalent Mo(4)Se5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(7) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(1)Se5 square pyramids, corners with two equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(4)Se5 square pyramid, edges with two equivalent Mo(1)Se5 square pyramids, edges with two equivalent Mo(3)Se5 square pyramids, and  an edgeedge with one Mg(1)Se5 trigonal bipyramid. In the fifth Mo site, Mo(5) is bonded to one Se(2), one Se(3), one Se(5), one Se(6), and one Se(8) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(1)Se5 square pyramid,  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  a cornercorner with one Mo(6)Se5 square pyramid,  a cornercorner with one Mg(1)Se5 trigonal bipyramid,  an edgeedge with one Mo(3)Se5 square pyramid, edges with two equivalent Mo(2)Se5 square pyramids, edges with two equivalent Mo(6)Se5 square pyramids, and  an edgeedge with one Mg(1)Se5 trigonal bipyramid. In the sixth Mo site, Mo(6) is bonded to one Se(2), one Se(5), one Se(6), and two equivalent Se(8) atoms to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(5)Se5 square pyramid, corners with two equivalent Mo(2)Se5 square pyramids, corners with two equivalent Mg(1)Se5 trigonal bipyramids,  an edgeedge with one Mo(6)Se5 square pyramid, edges with two equivalent Mo(2)Se5 square pyramids, and edges with two equivalent Mo(5)Se5 square pyramids. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Mo(4), and two equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and one Mo(4) atom. In the fifth Se site, Se(5) is bonded in a rectangular see-saw-like geometry to one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and two equivalent Mo(4) atoms. In the eighth Se site, Se(8) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(5), and two equivalent Mo(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.838
_cell_length_b   6.856
_cell_length_c   13.662
_cell_angle_alpha   90.793
_cell_angle_beta   94.338
_cell_angle_gamma   94.473
_symmetry_Int_Tables_number   1
_cell_volume   636.562
_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
  Mg  Mg0  1  0.117  0.917  0.748  1.0
  Mg  Mg1  1  0.883  0.083  0.252  1.0
  Mo  Mo2  1  0.231  0.411  0.521  1.0
  Mo  Mo3  1  0.236  0.413  0.023  1.0
  Mo  Mo4  1  0.413  0.552  0.368  1.0
  Mo  Mo5  1  0.456  0.766  0.541  1.0
  Mo  Mo6  1  0.417  0.552  0.867  1.0
  Mo  Mo7  1  0.457  0.766  0.040  1.0
  Mo  Mo8  1  0.544  0.234  0.459  1.0
  Mo  Mo9  1  0.587  0.448  0.632  1.0
  Mo  Mo10  1  0.543  0.234  0.960  1.0
  Mo  Mo11  1  0.583  0.448  0.133  1.0
  Mo  Mo12  1  0.769  0.589  0.479  1.0
  Mo  Mo13  1  0.764  0.587  0.977  1.0
  Se  Se14  1  0.132  0.734  0.435  1.0
  Se  Se15  1  0.129  0.738  0.934  1.0
  Se  Se16  1  0.269  0.609  0.682  1.0
  Se  Se17  1  0.211  0.216  0.359  1.0
  Se  Se18  1  0.272  0.619  0.183  1.0
  Se  Se19  1  0.208  0.227  0.858  1.0
  Se  Se20  1  0.371  0.120  0.618  1.0
  Se  Se21  1  0.375  0.119  0.118  1.0
  Se  Se22  1  0.629  0.880  0.382  1.0
  Se  Se23  1  0.625  0.881  0.882  1.0
  Se  Se24  1  0.789  0.784  0.641  1.0
  Se  Se25  1  0.731  0.391  0.318  1.0
  Se  Se26  1  0.792  0.773  0.142  1.0
  Se  Se27  1  0.728  0.381  0.817  1.0
  Se  Se28  1  0.868  0.266  0.565  1.0
  Se  Se29  1  0.871  0.262  0.066  1.0
[/CIF]
.