The structure described by Mg3V2O6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(4), one O(6), and one O(9) atom. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(1), one O(18), one O(2), one O(23), and one O(24) atom. In the third Mg site, Mg(3) is bonded to one O(11), one O(3), one O(5), and one O(8) atom to form MgO4 tetrahedra that share  a cornercorner with one Mg(4)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the fourth Mg site, Mg(4) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form MgO6 octahedra that share  a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one O(14), one O(17), one O(20), one O(23), and one O(24) atom. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(16), one O(17), one O(19), and one O(22) atom. In the seventh Mg site, Mg(7) is bonded to one O(10), one O(11), one O(13), one O(15), one O(16), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra,  a cornercorner with one Mg(8)O4 trigonal pyramid,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the eighth Mg site, Mg(8) is bonded to one O(12), one O(15), one O(6), and one O(9) atom to form distorted MgO4 trigonal pyramids that share  a cornercorner with one Mg(7)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-71°. In the ninth Mg site, Mg(9) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form MgO6 octahedra that share  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the tenth Mg site, Mg(10) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(16), one O(19), and one O(22) atom. In the eleventh Mg site, Mg(11) is bonded to one O(14), one O(18), one O(20), one O(21), one O(22), and one O(24) atom to form MgO6 octahedra that share  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(9)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the twelfth Mg site, Mg(12) is bonded in a 4-coordinate geometry to one O(21), one O(23), one O(24), and one O(7) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(19), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra,  a cornercorner with one Mg(8)O4 trigonal pyramid,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Mg(3)O4 tetrahedra, corners with three equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one Mg(4)O6 octahedra,  an edgeedge with one Mg(7)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the fifth V site, V(5) is bonded to one O(13), one O(14), one O(16), one O(17), one O(19), and one O(20) atom to form VO6 octahedra that share  an edgeedge with one Mg(11)O6 octahedra,  an edgeedge with one Mg(7)O6 octahedra,  an edgeedge with one Mg(9)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and  an edgeedge with one V(8)O6 octahedra. In the sixth V site, V(6) is bonded to one O(10), one O(15), one O(16), one O(19), one O(5), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra,  a cornercorner with one Mg(8)O4 trigonal pyramid,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the seventh V site, V(7) is bonded to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(4) atom to form VO6 octahedra that share  an edgeedge with one Mg(11)O6 octahedra,  an edgeedge with one Mg(4)O6 octahedra,  an edgeedge with one Mg(9)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(8)O6 octahedra. In the eighth V site, V(8) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form VO6 octahedra that share  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent Mg(9)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), one V(1), one V(4), and one V(7) atom to form OMg2V3 square pyramids that share corners with two equivalent O(24)Mg4V2 octahedra,  a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(12)Mg2V3 trigonal bipyramids,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(2)Mg3V2 square pyramids,  an edgeedge with one O(9)Mg3V2 trigonal bipyramid, and  an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Mg(4), one V(4), and one V(7) atom to form OMg3V2 square pyramids that share corners with two equivalent O(23)Mg4V2 octahedra,  a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(9)Mg3V2 trigonal bipyramids,  an edgeedge with one O(24)Mg4V2 octahedra,  an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(1)Mg2V3 square pyramids,  an edgeedge with one O(12)Mg2V3 trigonal bipyramid, and  an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one V(1), and one V(4) atom to form distorted OMg2V2 trigonal pyramids that share corners with two equivalent O(6)Mg3V2 square pyramids, corners with two equivalent O(12)Mg2V3 trigonal bipyramids, corners with two equivalent O(9)Mg3V2 trigonal bipyramids,  an edgeedge with one O(1)Mg2V3 square pyramid, and  an edgeedge with one O(2)Mg3V2 square pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(4), one V(1), and one V(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(3), one V(2), one V(3), and one V(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(1), and one V(3) atom to form distorted OMg3V2 square pyramids that share  a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids,  an edgeedge with one O(1)Mg2V3 square pyramid,  an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(12)Mg2V3 trigonal bipyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(12), one Mg(4), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(3), and one V(6) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(3), and one V(4) atom to form OMg3V2 trigonal bipyramids that share corners with three equivalent O(2)Mg3V2 square pyramids,  a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids,  an edgeedge with one O(1)Mg2V3 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(12)Mg2V3 trigonal bipyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(6), one Mg(7), one V(2), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one Mg(8), one V(1), one V(3), and one V(4) atom to form OMg2V3 trigonal bipyramids that share corners with three equivalent O(1)Mg2V3 square pyramids,  a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids,  an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded to one Mg(10), one Mg(7), one V(2), and one V(5) atom to form OMg2V2 tetrahedra that share  a cornercorner with one O(14)Mg3V2 square pyramid,  a cornercorner with one O(16)Mg3V2 square pyramid,  a cornercorner with one O(17)Mg3V2 square pyramid,  a cornercorner with one O(19)Mg2V3 trigonal bipyramid,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(16)Mg3V2 square pyramid,  an edgeedge with one O(15)Mg2V2 tetrahedra, and  an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Mg(11), one Mg(5), one Mg(6), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(24)Mg4V2 octahedra,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(21)Mg3V tetrahedra, corners with two equivalent O(19)Mg2V3 trigonal bipyramids,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(16)Mg3V2 square pyramid, edges with two equivalent O(17)Mg3V2 square pyramids, and  an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the fifteenth O site, O(15) is bonded to one Mg(7), one Mg(8), one V(2), and one V(6) atom to form distorted OMg2V2 tetrahedra that share  a cornercorner with one O(6)Mg3V2 square pyramid,  a cornercorner with one O(12)Mg2V3 trigonal bipyramid,  a cornercorner with one O(9)Mg3V2 trigonal bipyramid,  an edgeedge with one O(16)Mg3V2 square pyramid,  an edgeedge with one O(13)Mg2V2 tetrahedra, and  an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Mg(10), one Mg(6), one Mg(7), one V(5), and one V(6) atom to form OMg3V2 square pyramids that share corners with two equivalent O(17)Mg3V2 square pyramids,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(14)Mg3V2 square pyramid,  an edgeedge with one O(13)Mg2V2 tetrahedra,  an edgeedge with one O(15)Mg2V2 tetrahedra, and edges with two equivalent O(19)Mg2V3 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Mg(5), one Mg(6), one Mg(9), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(23)Mg4V2 octahedra, corners with two equivalent O(16)Mg3V2 square pyramids,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(21)Mg3V tetrahedra,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(24)Mg4V2 octahedra, edges with two equivalent O(14)Mg3V2 square pyramids,  an edgeedge with one O(19)Mg2V3 trigonal bipyramid, and  an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Mg(11), one Mg(2), one Mg(9), and one V(8) atom. In the nineteenth O site, O(19) is bonded to one Mg(10), one Mg(6), one V(2), one V(5), and one V(6) atom to form OMg2V3 trigonal bipyramids that share corners with two equivalent O(14)Mg3V2 square pyramids,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(17)Mg3V2 square pyramid, edges with two equivalent O(16)Mg3V2 square pyramids,  an edgeedge with one O(13)Mg2V2 tetrahedra, and  an edgeedge with one O(15)Mg2V2 tetrahedra. In the twentieth O site, O(20) is bonded to one Mg(11), one Mg(5), one Mg(9), and one V(5) atom to form OMg3V trigonal pyramids that share  a cornercorner with one O(14)Mg3V2 square pyramid,  a cornercorner with one O(16)Mg3V2 square pyramid,  a cornercorner with one O(17)Mg3V2 square pyramid,  a cornercorner with one O(13)Mg2V2 tetrahedra, corners with two equivalent O(21)Mg3V tetrahedra,  a cornercorner with one O(19)Mg2V3 trigonal bipyramid,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(24)Mg4V2 octahedra,  an edgeedge with one O(14)Mg3V2 square pyramid, and  an edgeedge with one O(17)Mg3V2 square pyramid. In the twenty-first O site, O(21) is bonded to one Mg(11), one Mg(12), one Mg(9), and one V(7) atom to form distorted OMg3V tetrahedra that share  a cornercorner with one O(23)Mg4V2 octahedra,  a cornercorner with one O(24)Mg4V2 octahedra,  a cornercorner with one O(1)Mg2V3 square pyramid,  a cornercorner with one O(14)Mg3V2 square pyramid,  a cornercorner with one O(17)Mg3V2 square pyramid,  a cornercorner with one O(2)Mg3V2 square pyramid, corners with two equivalent O(20)Mg3V trigonal pyramids,  an edgeedge with one O(23)Mg4V2 octahedra, and  an edgeedge with one O(24)Mg4V2 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(11), one Mg(6), one Mg(9), and one V(8) atom. In the twenty-third O site, O(23) is bonded to one Mg(12), one Mg(2), one Mg(5), one Mg(9), one V(7), and one V(8) atom to form distorted OMg4V2 octahedra that share corners with two equivalent O(2)Mg3V2 square pyramids, corners with three equivalent O(17)Mg3V2 square pyramids,  a cornercorner with one O(21)Mg3V tetrahedra,  an edgeedge with one O(24)Mg4V2 octahedra,  an edgeedge with one O(1)Mg2V3 square pyramid,  an edgeedge with one O(14)Mg3V2 square pyramid,  an edgeedge with one O(21)Mg3V tetrahedra,  an edgeedge with one O(20)Mg3V trigonal pyramid, and  a faceface with one O(24)Mg4V2 octahedra. In the twenty-fourth O site, O(24) is bonded to one Mg(11), one Mg(12), one Mg(2), one Mg(5), one V(7), and one V(8) atom to form OMg4V2 octahedra that share corners with two equivalent O(1)Mg2V3 square pyramids, corners with three equivalent O(14)Mg3V2 square pyramids,  a cornercorner with one O(21)Mg3V tetrahedra,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(17)Mg3V2 square pyramid,  an edgeedge with one O(2)Mg3V2 square pyramid,  an edgeedge with one O(21)Mg3V tetrahedra,  an edgeedge with one O(20)Mg3V trigonal pyramid, and  a faceface with one O(23)Mg4V2 octahedra. is represented by the CIF file [CIF]
data_Mg3V2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   6.080
_cell_length_c   15.154
_cell_angle_alpha   90.912
_cell_angle_beta   90.587
_cell_angle_gamma   118.948
_symmetry_Int_Tables_number   1
_cell_volume   478.979
_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  0.686  0.867  0.860  1.0
  Mg  Mg1  1  0.545  0.579  0.009  1.0
  Mg  Mg2  1  0.009  0.508  0.624  1.0
  Mg  Mg3  1  0.674  0.342  0.828  1.0
  Mg  Mg4  1  0.358  0.212  0.195  1.0
  Mg  Mg5  1  0.200  0.904  0.336  1.0
  Mg  Mg6  1  0.995  0.995  0.503  1.0
  Mg  Mg7  1  0.653  0.817  0.688  1.0
  Mg  Mg8  1  0.333  0.673  0.171  1.0
  Mg  Mg9  1  0.961  0.426  0.369  1.0
  Mg  Mg10  1  0.838  0.672  0.171  1.0
  Mg  Mg11  1  0.275  0.070  0.019  1.0
  V  V12  1  0.172  0.346  0.828  1.0
  V  V13  1  0.491  0.991  0.502  1.0
  V  V14  1  0.343  0.171  0.665  1.0
  V  V15  1  0.171  0.834  0.831  1.0
  V  V16  1  0.658  0.818  0.332  1.0
  V  V17  1  0.491  0.488  0.495  1.0
  V  V18  1  0.994  0.482  0.001  1.0
  V  V19  1  0.829  0.161  0.167  1.0
  O  O20  1  0.332  0.669  0.916  1.0
  O  O21  1  0.841  0.663  0.919  1.0
  O  O22  1  0.012  0.514  0.759  1.0
  O  O23  1  0.870  0.213  0.908  1.0
  O  O24  1  0.642  0.321  0.584  1.0
  O  O25  1  0.491  0.491  0.754  1.0
  O  O26  1  0.338  0.179  0.900  1.0
  O  O27  1  0.193  0.331  0.580  1.0
  O  O28  1  0.502  0.997  0.758  1.0
  O  O29  1  0.329  0.155  0.432  1.0
  O  O30  1  0.187  0.865  0.586  1.0
  O  O31  1  0.003  0.997  0.756  1.0
  O  O32  1  0.791  0.106  0.422  1.0
  O  O33  1  0.001  0.007  0.247  1.0
  O  O34  1  0.654  0.814  0.563  1.0
  O  O35  1  0.829  0.672  0.410  1.0
  O  O36  1  0.500  0.999  0.251  1.0
  O  O37  1  0.668  0.843  0.099  1.0
  O  O38  1  0.329  0.676  0.411  1.0
  O  O39  1  0.523  0.543  0.245  1.0
  O  O40  1  0.133  0.774  0.086  1.0
  O  O41  1  0.998  0.493  0.240  1.0
  O  O42  1  0.178  0.331  0.079  1.0
  O  O43  1  0.647  0.323  0.083  1.0
[/CIF]
.
The structure described by Mg3V2O6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(4), one O(6), and one O(9) atom. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(1), one O(18), one O(2), one O(23), and one O(24) atom. In the third Mg site, Mg(3) is bonded to one O(11), one O(3), one O(5), and one O(8) atom to form MgO4 tetrahedra that share  a cornercorner with one Mg(4)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Mg(7)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. In the fourth Mg site, Mg(4) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form MgO6 octahedra that share  a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one O(14), one O(17), one O(20), one O(23), and one O(24) atom. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(16), one O(17), one O(19), and one O(22) atom. In the seventh Mg site, Mg(7) is bonded to one O(10), one O(11), one O(13), one O(15), one O(16), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra,  a cornercorner with one Mg(8)O4 trigonal pyramid,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the eighth Mg site, Mg(8) is bonded to one O(12), one O(15), one O(6), and one O(9) atom to form distorted MgO4 trigonal pyramids that share  a cornercorner with one Mg(7)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent Mg(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-71°. In the ninth Mg site, Mg(9) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form MgO6 octahedra that share  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the tenth Mg site, Mg(10) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(16), one O(19), and one O(22) atom. In the eleventh Mg site, Mg(11) is bonded to one O(14), one O(18), one O(20), one O(21), one O(22), and one O(24) atom to form MgO6 octahedra that share  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(9)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the twelfth Mg site, Mg(12) is bonded in a 4-coordinate geometry to one O(21), one O(23), one O(24), and one O(7) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(19), and one O(5) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra,  a cornercorner with one Mg(8)O4 trigonal pyramid,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the third V site, V(3) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Mg(3)O4 tetrahedra, corners with three equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one Mg(4)O6 octahedra,  an edgeedge with one Mg(7)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(6)O6 octahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(2), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Mg(3)O4 tetrahedra, corners with two equivalent Mg(8)O4 trigonal pyramids,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. In the fifth V site, V(5) is bonded to one O(13), one O(14), one O(16), one O(17), one O(19), and one O(20) atom to form VO6 octahedra that share  an edgeedge with one Mg(11)O6 octahedra,  an edgeedge with one Mg(7)O6 octahedra,  an edgeedge with one Mg(9)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and  an edgeedge with one V(8)O6 octahedra. In the sixth V site, V(6) is bonded to one O(10), one O(15), one O(16), one O(19), one O(5), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Mg(3)O4 tetrahedra,  a cornercorner with one Mg(8)O4 trigonal pyramid,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent Mg(7)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the seventh V site, V(7) is bonded to one O(1), one O(2), one O(21), one O(23), one O(24), and one O(4) atom to form VO6 octahedra that share  an edgeedge with one Mg(11)O6 octahedra,  an edgeedge with one Mg(4)O6 octahedra,  an edgeedge with one Mg(9)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one V(8)O6 octahedra. In the eighth V site, V(8) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form VO6 octahedra that share  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Mg(11)O6 octahedra, and edges with two equivalent Mg(9)O6 octahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mg(2), one V(1), one V(4), and one V(7) atom to form OMg2V3 square pyramids that share corners with two equivalent O(24)Mg4V2 octahedra,  a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(12)Mg2V3 trigonal bipyramids,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(2)Mg3V2 square pyramids,  an edgeedge with one O(9)Mg3V2 trigonal bipyramid, and  an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), one Mg(4), one V(4), and one V(7) atom to form OMg3V2 square pyramids that share corners with two equivalent O(23)Mg4V2 octahedra,  a cornercorner with one O(21)Mg3V tetrahedra, corners with three equivalent O(9)Mg3V2 trigonal bipyramids,  an edgeedge with one O(24)Mg4V2 octahedra,  an edgeedge with one O(6)Mg3V2 square pyramid, edges with two equivalent O(1)Mg2V3 square pyramids,  an edgeedge with one O(12)Mg2V3 trigonal bipyramid, and  an edgeedge with one O(3)Mg2V2 trigonal pyramid. The corner-sharing octahedral tilt angles range from 5-24°. In the third O site, O(3) is bonded to one Mg(3), one Mg(4), one V(1), and one V(4) atom to form distorted OMg2V2 trigonal pyramids that share corners with two equivalent O(6)Mg3V2 square pyramids, corners with two equivalent O(12)Mg2V3 trigonal bipyramids, corners with two equivalent O(9)Mg3V2 trigonal bipyramids,  an edgeedge with one O(1)Mg2V3 square pyramid, and  an edgeedge with one O(2)Mg3V2 square pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(4), one V(1), and one V(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(3), one V(2), one V(3), and one V(6) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(1), and one V(3) atom to form distorted OMg3V2 square pyramids that share  a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids,  an edgeedge with one O(1)Mg2V3 square pyramid,  an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(12)Mg2V3 trigonal bipyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(12), one Mg(4), one V(1), and one V(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(3), and one V(6) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Mg(4), one Mg(8), one V(3), and one V(4) atom to form OMg3V2 trigonal bipyramids that share corners with three equivalent O(2)Mg3V2 square pyramids,  a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids,  an edgeedge with one O(1)Mg2V3 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(12)Mg2V3 trigonal bipyramids. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Mg(6), one Mg(7), one V(2), and one V(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Mg(7), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one Mg(8), one V(1), one V(3), and one V(4) atom to form OMg2V3 trigonal bipyramids that share corners with three equivalent O(1)Mg2V3 square pyramids,  a cornercorner with one O(15)Mg2V2 tetrahedra, corners with two equivalent O(3)Mg2V2 trigonal pyramids,  an edgeedge with one O(2)Mg3V2 square pyramid, edges with two equivalent O(6)Mg3V2 square pyramids, and edges with two equivalent O(9)Mg3V2 trigonal bipyramids. In the thirteenth O site, O(13) is bonded to one Mg(10), one Mg(7), one V(2), and one V(5) atom to form OMg2V2 tetrahedra that share  a cornercorner with one O(14)Mg3V2 square pyramid,  a cornercorner with one O(16)Mg3V2 square pyramid,  a cornercorner with one O(17)Mg3V2 square pyramid,  a cornercorner with one O(19)Mg2V3 trigonal bipyramid,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(16)Mg3V2 square pyramid,  an edgeedge with one O(15)Mg2V2 tetrahedra, and  an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Mg(11), one Mg(5), one Mg(6), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(24)Mg4V2 octahedra,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(21)Mg3V tetrahedra, corners with two equivalent O(19)Mg2V3 trigonal bipyramids,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(16)Mg3V2 square pyramid, edges with two equivalent O(17)Mg3V2 square pyramids, and  an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the fifteenth O site, O(15) is bonded to one Mg(7), one Mg(8), one V(2), and one V(6) atom to form distorted OMg2V2 tetrahedra that share  a cornercorner with one O(6)Mg3V2 square pyramid,  a cornercorner with one O(12)Mg2V3 trigonal bipyramid,  a cornercorner with one O(9)Mg3V2 trigonal bipyramid,  an edgeedge with one O(16)Mg3V2 square pyramid,  an edgeedge with one O(13)Mg2V2 tetrahedra, and  an edgeedge with one O(19)Mg2V3 trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Mg(10), one Mg(6), one Mg(7), one V(5), and one V(6) atom to form OMg3V2 square pyramids that share corners with two equivalent O(17)Mg3V2 square pyramids,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(14)Mg3V2 square pyramid,  an edgeedge with one O(13)Mg2V2 tetrahedra,  an edgeedge with one O(15)Mg2V2 tetrahedra, and edges with two equivalent O(19)Mg2V3 trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Mg(5), one Mg(6), one Mg(9), one V(5), and one V(8) atom to form OMg3V2 square pyramids that share corners with three equivalent O(23)Mg4V2 octahedra, corners with two equivalent O(16)Mg3V2 square pyramids,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(21)Mg3V tetrahedra,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(24)Mg4V2 octahedra, edges with two equivalent O(14)Mg3V2 square pyramids,  an edgeedge with one O(19)Mg2V3 trigonal bipyramid, and  an edgeedge with one O(20)Mg3V trigonal pyramid. The corner-sharing octahedral tilt angles range from 0-26°. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Mg(11), one Mg(2), one Mg(9), and one V(8) atom. In the nineteenth O site, O(19) is bonded to one Mg(10), one Mg(6), one V(2), one V(5), and one V(6) atom to form OMg2V3 trigonal bipyramids that share corners with two equivalent O(14)Mg3V2 square pyramids,  a cornercorner with one O(13)Mg2V2 tetrahedra,  a cornercorner with one O(20)Mg3V trigonal pyramid,  an edgeedge with one O(17)Mg3V2 square pyramid, edges with two equivalent O(16)Mg3V2 square pyramids,  an edgeedge with one O(13)Mg2V2 tetrahedra, and  an edgeedge with one O(15)Mg2V2 tetrahedra. In the twentieth O site, O(20) is bonded to one Mg(11), one Mg(5), one Mg(9), and one V(5) atom to form OMg3V trigonal pyramids that share  a cornercorner with one O(14)Mg3V2 square pyramid,  a cornercorner with one O(16)Mg3V2 square pyramid,  a cornercorner with one O(17)Mg3V2 square pyramid,  a cornercorner with one O(13)Mg2V2 tetrahedra, corners with two equivalent O(21)Mg3V tetrahedra,  a cornercorner with one O(19)Mg2V3 trigonal bipyramid,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(24)Mg4V2 octahedra,  an edgeedge with one O(14)Mg3V2 square pyramid, and  an edgeedge with one O(17)Mg3V2 square pyramid. In the twenty-first O site, O(21) is bonded to one Mg(11), one Mg(12), one Mg(9), and one V(7) atom to form distorted OMg3V tetrahedra that share  a cornercorner with one O(23)Mg4V2 octahedra,  a cornercorner with one O(24)Mg4V2 octahedra,  a cornercorner with one O(1)Mg2V3 square pyramid,  a cornercorner with one O(14)Mg3V2 square pyramid,  a cornercorner with one O(17)Mg3V2 square pyramid,  a cornercorner with one O(2)Mg3V2 square pyramid, corners with two equivalent O(20)Mg3V trigonal pyramids,  an edgeedge with one O(23)Mg4V2 octahedra, and  an edgeedge with one O(24)Mg4V2 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Mg(10), one Mg(11), one Mg(6), one Mg(9), and one V(8) atom. In the twenty-third O site, O(23) is bonded to one Mg(12), one Mg(2), one Mg(5), one Mg(9), one V(7), and one V(8) atom to form distorted OMg4V2 octahedra that share corners with two equivalent O(2)Mg3V2 square pyramids, corners with three equivalent O(17)Mg3V2 square pyramids,  a cornercorner with one O(21)Mg3V tetrahedra,  an edgeedge with one O(24)Mg4V2 octahedra,  an edgeedge with one O(1)Mg2V3 square pyramid,  an edgeedge with one O(14)Mg3V2 square pyramid,  an edgeedge with one O(21)Mg3V tetrahedra,  an edgeedge with one O(20)Mg3V trigonal pyramid, and  a faceface with one O(24)Mg4V2 octahedra. In the twenty-fourth O site, O(24) is bonded to one Mg(11), one Mg(12), one Mg(2), one Mg(5), one V(7), and one V(8) atom to form OMg4V2 octahedra that share corners with two equivalent O(1)Mg2V3 square pyramids, corners with three equivalent O(14)Mg3V2 square pyramids,  a cornercorner with one O(21)Mg3V tetrahedra,  an edgeedge with one O(23)Mg4V2 octahedra,  an edgeedge with one O(17)Mg3V2 square pyramid,  an edgeedge with one O(2)Mg3V2 square pyramid,  an edgeedge with one O(21)Mg3V tetrahedra,  an edgeedge with one O(20)Mg3V trigonal pyramid, and  a faceface with one O(23)Mg4V2 octahedra. is represented by the CIF file [CIF]
data_Mg3V2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   6.080
_cell_length_c   15.154
_cell_angle_alpha   90.912
_cell_angle_beta   90.587
_cell_angle_gamma   118.948
_symmetry_Int_Tables_number   1
_cell_volume   478.979
_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  0.686  0.867  0.860  1.0
  Mg  Mg1  1  0.545  0.579  0.009  1.0
  Mg  Mg2  1  0.009  0.508  0.624  1.0
  Mg  Mg3  1  0.674  0.342  0.828  1.0
  Mg  Mg4  1  0.358  0.212  0.195  1.0
  Mg  Mg5  1  0.200  0.904  0.336  1.0
  Mg  Mg6  1  0.995  0.995  0.503  1.0
  Mg  Mg7  1  0.653  0.817  0.688  1.0
  Mg  Mg8  1  0.333  0.673  0.171  1.0
  Mg  Mg9  1  0.961  0.426  0.369  1.0
  Mg  Mg10  1  0.838  0.672  0.171  1.0
  Mg  Mg11  1  0.275  0.070  0.019  1.0
  V  V12  1  0.172  0.346  0.828  1.0
  V  V13  1  0.491  0.991  0.502  1.0
  V  V14  1  0.343  0.171  0.665  1.0
  V  V15  1  0.171  0.834  0.831  1.0
  V  V16  1  0.658  0.818  0.332  1.0
  V  V17  1  0.491  0.488  0.495  1.0
  V  V18  1  0.994  0.482  0.001  1.0
  V  V19  1  0.829  0.161  0.167  1.0
  O  O20  1  0.332  0.669  0.916  1.0
  O  O21  1  0.841  0.663  0.919  1.0
  O  O22  1  0.012  0.514  0.759  1.0
  O  O23  1  0.870  0.213  0.908  1.0
  O  O24  1  0.642  0.321  0.584  1.0
  O  O25  1  0.491  0.491  0.754  1.0
  O  O26  1  0.338  0.179  0.900  1.0
  O  O27  1  0.193  0.331  0.580  1.0
  O  O28  1  0.502  0.997  0.758  1.0
  O  O29  1  0.329  0.155  0.432  1.0
  O  O30  1  0.187  0.865  0.586  1.0
  O  O31  1  0.003  0.997  0.756  1.0
  O  O32  1  0.791  0.106  0.422  1.0
  O  O33  1  0.001  0.007  0.247  1.0
  O  O34  1  0.654  0.814  0.563  1.0
  O  O35  1  0.829  0.672  0.410  1.0
  O  O36  1  0.500  0.999  0.251  1.0
  O  O37  1  0.668  0.843  0.099  1.0
  O  O38  1  0.329  0.676  0.411  1.0
  O  O39  1  0.523  0.543  0.245  1.0
  O  O40  1  0.133  0.774  0.086  1.0
  O  O41  1  0.998  0.493  0.240  1.0
  O  O42  1  0.178  0.331  0.079  1.0
  O  O43  1  0.647  0.323  0.083  1.0
[/CIF]
.