The material structure described by Mo2RuSe4 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(3), one Se(5), one Se(6), and one Se(7) atom. In the second Mo site, Mo(2) is bonded to one Se(2), one Se(4), one Se(5), one Se(6), and one Se(7) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  a cornercorner with one Ru(2)Se5 square pyramid,  an edgeedge with one Mo(3)Se5 square pyramid,  an edgeedge with one Mo(4)Se5 square pyramid, and  an edgeedge with one Ru(2)Se5 square pyramid. In the third Mo site, Mo(3) is bonded to one Se(2), one Se(3), one Se(5), one Se(7), and one Se(8) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  an edgeedge with one Mo(2)Se5 square pyramid,  an edgeedge with one Mo(4)Se5 square pyramid, and  an edgeedge with one Ru(2)Se5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Se(2), one Se(3), one Se(4), one Se(6), and one Se(8) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Ru(2)Se5 square pyramid,  an edgeedge with one Mo(2)Se5 square pyramid,  an edgeedge with one Mo(3)Se5 square pyramid, and  an edgeedge with one Ru(2)Se5 square pyramid. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(3), one Se(4), one Se(7), and one Se(8) atom. In the second Ru site, Ru(2) is bonded to one Se(1), one Se(4), one Se(5), one Se(6), and one Se(8) atom to form distorted RuSe5 square pyramids that share  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  an edgeedge with one Mo(2)Se5 square pyramid,  an edgeedge with one Mo(3)Se5 square pyramid, and  an edgeedge with one Mo(4)Se5 square pyramid. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Mo(1), one Ru(1), and one Ru(2) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), and one Ru(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(4), one Ru(1), and one Ru(2) atom. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Ru(2) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), and one Ru(2) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Ru(1) atom. In the eighth Se site, Se(8) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(4), one Ru(1), and one Ru(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo2RuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.750
_cell_length_c   6.761
_cell_angle_alpha   92.985
_cell_angle_beta   92.999
_cell_angle_gamma   93.723
_symmetry_Int_Tables_number   1
_cell_volume   305.867
_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
  Mo  Mo0  1  0.768  0.586  0.452  1.0
  Mo  Mo1  1  0.415  0.548  0.234  1.0
  Mo  Mo2  1  0.546  0.236  0.411  1.0
  Mo  Mo3  1  0.235  0.414  0.545  1.0
  Ru  Ru4  1  0.585  0.453  0.767  1.0
  Ru  Ru5  1  0.454  0.769  0.589  1.0
  Se  Se6  1  0.777  0.781  0.784  1.0
  Se  Se7  1  0.211  0.213  0.214  1.0
  Se  Se8  1  0.869  0.267  0.629  1.0
  Se  Se9  1  0.276  0.625  0.870  1.0
  Se  Se10  1  0.625  0.875  0.276  1.0
  Se  Se11  1  0.131  0.735  0.371  1.0
  Se  Se12  1  0.737  0.372  0.122  1.0
  Se  Se13  1  0.371  0.128  0.737  1.0
[/CIF]
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The material structure described by Mo2RuSe4 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(3), one Se(5), one Se(6), and one Se(7) atom. In the second Mo site, Mo(2) is bonded to one Se(2), one Se(4), one Se(5), one Se(6), and one Se(7) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  a cornercorner with one Ru(2)Se5 square pyramid,  an edgeedge with one Mo(3)Se5 square pyramid,  an edgeedge with one Mo(4)Se5 square pyramid, and  an edgeedge with one Ru(2)Se5 square pyramid. In the third Mo site, Mo(3) is bonded to one Se(2), one Se(3), one Se(5), one Se(7), and one Se(8) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  an edgeedge with one Mo(2)Se5 square pyramid,  an edgeedge with one Mo(4)Se5 square pyramid, and  an edgeedge with one Ru(2)Se5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Se(2), one Se(3), one Se(4), one Se(6), and one Se(8) atom to form distorted MoSe5 square pyramids that share  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(3)Se5 square pyramid,  a cornercorner with one Ru(2)Se5 square pyramid,  an edgeedge with one Mo(2)Se5 square pyramid,  an edgeedge with one Mo(3)Se5 square pyramid, and  an edgeedge with one Ru(2)Se5 square pyramid. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(3), one Se(4), one Se(7), and one Se(8) atom. In the second Ru site, Ru(2) is bonded to one Se(1), one Se(4), one Se(5), one Se(6), and one Se(8) atom to form distorted RuSe5 square pyramids that share  a cornercorner with one Mo(2)Se5 square pyramid,  a cornercorner with one Mo(4)Se5 square pyramid,  an edgeedge with one Mo(2)Se5 square pyramid,  an edgeedge with one Mo(3)Se5 square pyramid, and  an edgeedge with one Mo(4)Se5 square pyramid. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Mo(1), one Ru(1), and one Ru(2) atom. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(3), and one Mo(4) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), and one Ru(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Mo(2), one Mo(4), one Ru(1), and one Ru(2) atom. In the fifth Se site, Se(5) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Ru(2) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), and one Ru(2) atom. In the seventh Se site, Se(7) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Ru(1) atom. In the eighth Se site, Se(8) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(4), one Ru(1), and one Ru(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mo2RuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   6.750
_cell_length_c   6.761
_cell_angle_alpha   92.985
_cell_angle_beta   92.999
_cell_angle_gamma   93.723
_symmetry_Int_Tables_number   1
_cell_volume   305.867
_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
  Mo  Mo0  1  0.768  0.586  0.452  1.0
  Mo  Mo1  1  0.415  0.548  0.234  1.0
  Mo  Mo2  1  0.546  0.236  0.411  1.0
  Mo  Mo3  1  0.235  0.414  0.545  1.0
  Ru  Ru4  1  0.585  0.453  0.767  1.0
  Ru  Ru5  1  0.454  0.769  0.589  1.0
  Se  Se6  1  0.777  0.781  0.784  1.0
  Se  Se7  1  0.211  0.213  0.214  1.0
  Se  Se8  1  0.869  0.267  0.629  1.0
  Se  Se9  1  0.276  0.625  0.870  1.0
  Se  Se10  1  0.625  0.875  0.276  1.0
  Se  Se11  1  0.131  0.735  0.371  1.0
  Se  Se12  1  0.737  0.372  0.122  1.0
  Se  Se13  1  0.371  0.128  0.737  1.0
[/CIF]
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