The crystal structure described by Mg3MoN4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with three equivalent Mo(1)N4 tetrahedra, corners with two equivalent Mg(2)N5 trigonal bipyramids, corners with four equivalent Mg(1)N5 trigonal bipyramids,  an edgeedge with one Mo(1)N4 tetrahedra, edges with two equivalent Mg(1)N5 trigonal bipyramids, and edges with two equivalent Mg(2)N5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with three equivalent Mo(1)N4 tetrahedra, corners with four equivalent Mg(1)N5 trigonal bipyramids,  an edgeedge with one Mo(1)N4 tetrahedra,  an edgeedge with one Mg(2)N5 trigonal bipyramid, and edges with four equivalent Mg(1)N5 trigonal bipyramids. Mo(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted MoN4 tetrahedra that share corners with three equivalent Mg(2)N5 trigonal bipyramids, corners with six equivalent Mg(1)N5 trigonal bipyramids,  an edgeedge with one Mg(2)N5 trigonal bipyramid, and edges with two equivalent Mg(1)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), and one Mo(1) atom to form NMg4Mo trigonal bipyramids that share corners with four equivalent N(2)Mg4Mo trigonal bipyramids, corners with three equivalent N(3)Mg3Mo trigonal pyramids,  an edgeedge with one N(1)Mg4Mo trigonal bipyramid, edges with four equivalent N(2)Mg4Mo trigonal bipyramids, and  an edgeedge with one N(3)Mg3Mo trigonal pyramid. In the second N site, N(2) is bonded to one Mg(2), three equivalent Mg(1), and one Mo(1) atom to form NMg4Mo trigonal bipyramids that share corners with two equivalent N(1)Mg4Mo trigonal bipyramids, corners with four equivalent N(2)Mg4Mo trigonal bipyramids, corners with three equivalent N(3)Mg3Mo trigonal pyramids, edges with two equivalent N(1)Mg4Mo trigonal bipyramids, edges with two equivalent N(2)Mg4Mo trigonal bipyramids, and  an edgeedge with one N(3)Mg3Mo trigonal pyramid. In the third N site, N(3) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form a mixture of corner and edge-sharing NMg3Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Mg3MoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   5.836
_cell_length_c   6.071
_cell_angle_alpha   90.505
_cell_angle_beta   90.505
_cell_angle_gamma   75.826
_symmetry_Int_Tables_number   1
_cell_volume   200.445
_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  0.150  0.615  0.168  1.0
  Mg  Mg1  1  0.850  0.385  0.832  1.0
  Mg  Mg2  1  0.385  0.850  0.832  1.0
  Mg  Mg3  1  0.615  0.150  0.168  1.0
  Mg  Mg4  1  0.114  0.114  0.324  1.0
  Mg  Mg5  1  0.886  0.886  0.676  1.0
  Mo  Mo6  1  0.670  0.670  0.330  1.0
  Mo  Mo7  1  0.330  0.330  0.670  1.0
  N  N8  1  0.124  0.124  0.682  1.0
  N  N9  1  0.876  0.876  0.318  1.0
  N  N10  1  0.601  0.152  0.820  1.0
  N  N11  1  0.399  0.848  0.180  1.0
  N  N12  1  0.848  0.399  0.180  1.0
  N  N13  1  0.152  0.601  0.820  1.0
  N  N14  1  0.356  0.356  0.367  1.0
  N  N15  1  0.644  0.644  0.633  1.0
[/CIF]
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The crystal structure described by Mg3MoN4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(1), one N(3), and three equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with three equivalent Mo(1)N4 tetrahedra, corners with two equivalent Mg(2)N5 trigonal bipyramids, corners with four equivalent Mg(1)N5 trigonal bipyramids,  an edgeedge with one Mo(1)N4 tetrahedra, edges with two equivalent Mg(1)N5 trigonal bipyramids, and edges with two equivalent Mg(2)N5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with three equivalent Mo(1)N4 tetrahedra, corners with four equivalent Mg(1)N5 trigonal bipyramids,  an edgeedge with one Mo(1)N4 tetrahedra,  an edgeedge with one Mg(2)N5 trigonal bipyramid, and edges with four equivalent Mg(1)N5 trigonal bipyramids. Mo(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form distorted MoN4 tetrahedra that share corners with three equivalent Mg(2)N5 trigonal bipyramids, corners with six equivalent Mg(1)N5 trigonal bipyramids,  an edgeedge with one Mg(2)N5 trigonal bipyramid, and edges with two equivalent Mg(1)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), and one Mo(1) atom to form NMg4Mo trigonal bipyramids that share corners with four equivalent N(2)Mg4Mo trigonal bipyramids, corners with three equivalent N(3)Mg3Mo trigonal pyramids,  an edgeedge with one N(1)Mg4Mo trigonal bipyramid, edges with four equivalent N(2)Mg4Mo trigonal bipyramids, and  an edgeedge with one N(3)Mg3Mo trigonal pyramid. In the second N site, N(2) is bonded to one Mg(2), three equivalent Mg(1), and one Mo(1) atom to form NMg4Mo trigonal bipyramids that share corners with two equivalent N(1)Mg4Mo trigonal bipyramids, corners with four equivalent N(2)Mg4Mo trigonal bipyramids, corners with three equivalent N(3)Mg3Mo trigonal pyramids, edges with two equivalent N(1)Mg4Mo trigonal bipyramids, edges with two equivalent N(2)Mg4Mo trigonal bipyramids, and  an edgeedge with one N(3)Mg3Mo trigonal pyramid. In the third N site, N(3) is bonded to one Mg(2), two equivalent Mg(1), and one Mo(1) atom to form a mixture of corner and edge-sharing NMg3Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Mg3MoN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   5.836
_cell_length_c   6.071
_cell_angle_alpha   90.505
_cell_angle_beta   90.505
_cell_angle_gamma   75.826
_symmetry_Int_Tables_number   1
_cell_volume   200.445
_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  0.150  0.615  0.168  1.0
  Mg  Mg1  1  0.850  0.385  0.832  1.0
  Mg  Mg2  1  0.385  0.850  0.832  1.0
  Mg  Mg3  1  0.615  0.150  0.168  1.0
  Mg  Mg4  1  0.114  0.114  0.324  1.0
  Mg  Mg5  1  0.886  0.886  0.676  1.0
  Mo  Mo6  1  0.670  0.670  0.330  1.0
  Mo  Mo7  1  0.330  0.330  0.670  1.0
  N  N8  1  0.124  0.124  0.682  1.0
  N  N9  1  0.876  0.876  0.318  1.0
  N  N10  1  0.601  0.152  0.820  1.0
  N  N11  1  0.399  0.848  0.180  1.0
  N  N12  1  0.848  0.399  0.180  1.0
  N  N13  1  0.152  0.601  0.820  1.0
  N  N14  1  0.356  0.356  0.367  1.0
  N  N15  1  0.644  0.644  0.633  1.0
[/CIF]
.