The material structure described by Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra,  an edgeedge with one Zn(4)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra,  an edgeedge with one Zn(4)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(2)O6 octahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(3)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(4)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the third Zn site, Zn(3) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the fourth Zn site, Zn(4) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Mo(1), two equivalent Mo(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(1), and one Zn(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mo(1), two equivalent Mo(2), and one Zn(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(2), and one Zn(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(2), and one Zn(4) atom. is represented by the CIF card [CIF]
data_Zn3Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.359
_cell_length_c   10.804
_cell_angle_alpha   71.876
_cell_angle_beta   71.876
_cell_angle_gamma   57.885
_symmetry_Int_Tables_number   1
_cell_volume   345.848
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.818  0.818  0.567  1.0
  Zn  Zn2  1  0.693  0.693  0.926  1.0
  Zn  Zn3  1  0.500  0.500  0.500  1.0
  Zn  Zn4  1  0.307  0.307  0.074  1.0
  Zn  Zn5  1  0.182  0.182  0.433  1.0
  Mo  Mo6  1  0.753  0.753  0.250  1.0
  Mo  Mo7  1  0.261  0.738  0.249  1.0
  Mo  Mo8  1  0.738  0.261  0.249  1.0
  Mo  Mo9  1  0.262  0.739  0.751  1.0
  Mo  Mo10  1  0.739  0.262  0.751  1.0
  Mo  Mo11  1  0.247  0.247  0.750  1.0
  O  O12  1  0.884  0.884  0.361  1.0
  O  O13  1  0.890  0.890  0.863  1.0
  O  O14  1  0.357  0.878  0.871  1.0
  O  O15  1  0.878  0.357  0.871  1.0
  O  O16  1  0.628  0.628  0.132  1.0
  O  O17  1  0.383  0.852  0.369  1.0
  O  O18  1  0.852  0.383  0.369  1.0
  O  O19  1  0.379  0.379  0.374  1.0
  O  O20  1  0.621  0.621  0.626  1.0
  O  O21  1  0.148  0.617  0.631  1.0
  O  O22  1  0.617  0.148  0.631  1.0
  O  O23  1  0.372  0.372  0.868  1.0
  O  O24  1  0.122  0.643  0.129  1.0
  O  O25  1  0.643  0.122  0.129  1.0
  O  O26  1  0.110  0.110  0.137  1.0
  O  O27  1  0.116  0.116  0.639  1.0
[/CIF]
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The material structure described by Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra,  an edgeedge with one Zn(4)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent Zn(3)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra,  an edgeedge with one Zn(4)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with two equivalent Mo(2)O6 octahedra. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(3)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Zn site, Zn(2) is bonded to one O(1), one O(6), and two equivalent O(5) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(4)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the third Zn site, Zn(3) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Zn(1)O6 octahedra, and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. In the fourth Zn site, Zn(4) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(2)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Mo(1), two equivalent Mo(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(1), and one Zn(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(1), and one Zn(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mo(1), two equivalent Mo(2), and one Zn(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Zn(2), and one Zn(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to two equivalent Mo(2), one Zn(2), and one Zn(4) atom. is represented by the CIF card [CIF]
data_Zn3Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.359
_cell_length_c   10.804
_cell_angle_alpha   71.876
_cell_angle_beta   71.876
_cell_angle_gamma   57.885
_symmetry_Int_Tables_number   1
_cell_volume   345.848
_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
  Zn  Zn0  1  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.818  0.818  0.567  1.0
  Zn  Zn2  1  0.693  0.693  0.926  1.0
  Zn  Zn3  1  0.500  0.500  0.500  1.0
  Zn  Zn4  1  0.307  0.307  0.074  1.0
  Zn  Zn5  1  0.182  0.182  0.433  1.0
  Mo  Mo6  1  0.753  0.753  0.250  1.0
  Mo  Mo7  1  0.261  0.738  0.249  1.0
  Mo  Mo8  1  0.738  0.261  0.249  1.0
  Mo  Mo9  1  0.262  0.739  0.751  1.0
  Mo  Mo10  1  0.739  0.262  0.751  1.0
  Mo  Mo11  1  0.247  0.247  0.750  1.0
  O  O12  1  0.884  0.884  0.361  1.0
  O  O13  1  0.890  0.890  0.863  1.0
  O  O14  1  0.357  0.878  0.871  1.0
  O  O15  1  0.878  0.357  0.871  1.0
  O  O16  1  0.628  0.628  0.132  1.0
  O  O17  1  0.383  0.852  0.369  1.0
  O  O18  1  0.852  0.383  0.369  1.0
  O  O19  1  0.379  0.379  0.374  1.0
  O  O20  1  0.621  0.621  0.626  1.0
  O  O21  1  0.148  0.617  0.631  1.0
  O  O22  1  0.617  0.148  0.631  1.0
  O  O23  1  0.372  0.372  0.868  1.0
  O  O24  1  0.122  0.643  0.129  1.0
  O  O25  1  0.643  0.122  0.129  1.0
  O  O26  1  0.110  0.110  0.137  1.0
  O  O27  1  0.116  0.116  0.639  1.0
[/CIF]
.