The structure described by LiBa5Mo2N7Cl2 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent N(4), and one Cl(1) atom. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent N(3), four equivalent N(4), one Cl(1), and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent N(4), four equivalent N(1), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded to one N(2), one N(3), one N(5), one Cl(1), and two equivalent Cl(2) atoms to form BaN3Cl3 pentagonal pyramids that share corners with two equivalent Ba(3)N3Cl3 pentagonal pyramids,  an edgeedge with one Mo(1)N4 tetrahedra, and  an edgeedge with one Mo(2)N4 tetrahedra. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(4), and two equivalent Cl(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to two equivalent N(1), three equivalent N(5), one Cl(1), and one Cl(2) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form MoN4 tetrahedra that share  a cornercorner with one Mo(2)N4 tetrahedra and  an edgeedge with one Ba(3)N3Cl3 pentagonal pyramid. In the second Mo site, Mo(2) is bonded to one N(2), one N(5), and two equivalent N(1) atoms to form MoN4 tetrahedra that share  a cornercorner with one Mo(1)N4 tetrahedra and  an edgeedge with one Ba(3)N3Cl3 pentagonal pyramid. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(4), one Ba(5), two equivalent Ba(2), and one Mo(2) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Mo(1), and one Mo(2) atom. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), and one Mo(1) atom. In the fourth N site, N(4) is bonded to one Li(1), one Ba(2), one Ba(4), two equivalent Ba(1), and one Mo(1) atom to form distorted NBa4LiMo octahedra that share corners with two equivalent N(4)Ba4LiMo octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid,  an edgeedge with one N(4)Ba4LiMo octahedra,  an edgeedge with one Cl(2)Ba5 trigonal bipyramid, and faces with two equivalent N(4)Ba4LiMo octahedra. The corner-sharing octahedral tilt angles are 64°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(3), three equivalent Ba(5), and one Mo(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to one Ba(1), one Ba(2), one Ba(5), and two equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share corners with two equivalent N(4)Ba4LiMo octahedra, corners with two equivalent Cl(2)Ba5 trigonal bipyramids, and edges with two equivalent N(4)Ba4LiMo octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), one Ba(3), one Ba(5), and two equivalent Ba(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5LiMo2N7Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   11.269
_cell_length_c   11.384
_cell_angle_alpha   95.543
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   784.458
_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
  Ba  Ba0  1  0.750  0.018  0.369  1.0
  Ba  Ba1  1  0.250  0.982  0.631  1.0
  Ba  Ba2  1  0.750  0.375  0.439  1.0
  Ba  Ba3  1  0.250  0.625  0.561  1.0
  Ba  Ba4  1  0.750  0.806  0.884  1.0
  Ba  Ba5  1  0.250  0.194  0.116  1.0
  Ba  Ba6  1  0.750  0.203  0.702  1.0
  Ba  Ba7  1  0.250  0.797  0.298  1.0
  Ba  Ba8  1  0.750  0.504  0.121  1.0
  Ba  Ba9  1  0.250  0.496  0.879  1.0
  Li  Li10  1  0.750  0.670  0.375  1.0
  Li  Li11  1  0.250  0.330  0.625  1.0
  Mo  Mo12  1  0.750  0.825  0.585  1.0
  Mo  Mo13  1  0.250  0.175  0.415  1.0
  Mo  Mo14  1  0.750  0.527  0.726  1.0
  Mo  Mo15  1  0.250  0.473  0.274  1.0
  N  N16  1  0.504  0.441  0.674  1.0
  N  N17  1  0.004  0.559  0.326  1.0
  N  N18  1  0.496  0.559  0.326  1.0
  N  N19  1  0.996  0.441  0.674  1.0
  N  N20  1  0.750  0.680  0.663  1.0
  N  N21  1  0.250  0.320  0.337  1.0
  N  N22  1  0.750  0.951  0.704  1.0
  N  N23  1  0.250  0.049  0.296  1.0
  N  N24  1  0.507  0.831  0.489  1.0
  N  N25  1  0.007  0.169  0.511  1.0
  N  N26  1  0.493  0.169  0.511  1.0
  N  N27  1  0.993  0.831  0.489  1.0
  N  N28  1  0.750  0.562  0.890  1.0
  N  N29  1  0.250  0.438  0.110  1.0
  Cl  Cl30  1  0.750  0.795  0.167  1.0
  Cl  Cl31  1  0.250  0.205  0.833  1.0
  Cl  Cl32  1  0.750  0.211  0.142  1.0
  Cl  Cl33  1  0.250  0.789  0.858  1.0
[/CIF]
.
The structure described by LiBa5Mo2N7Cl2 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 2-coordinate geometry to two equivalent N(1), two equivalent N(4), and one Cl(1) atom. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent N(3), four equivalent N(4), one Cl(1), and one Cl(2) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent N(4), four equivalent N(1), and one Cl(2) atom. In the third Ba site, Ba(3) is bonded to one N(2), one N(3), one N(5), one Cl(1), and two equivalent Cl(2) atoms to form BaN3Cl3 pentagonal pyramids that share corners with two equivalent Ba(3)N3Cl3 pentagonal pyramids,  an edgeedge with one Mo(1)N4 tetrahedra, and  an edgeedge with one Mo(2)N4 tetrahedra. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one N(3), two equivalent N(1), two equivalent N(4), and two equivalent Cl(1) atoms. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to two equivalent N(1), three equivalent N(5), one Cl(1), and one Cl(2) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form MoN4 tetrahedra that share  a cornercorner with one Mo(2)N4 tetrahedra and  an edgeedge with one Ba(3)N3Cl3 pentagonal pyramid. In the second Mo site, Mo(2) is bonded to one N(2), one N(5), and two equivalent N(1) atoms to form MoN4 tetrahedra that share  a cornercorner with one Mo(1)N4 tetrahedra and  an edgeedge with one Ba(3)N3Cl3 pentagonal pyramid. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(4), one Ba(5), two equivalent Ba(2), and one Mo(2) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Mo(1), and one Mo(2) atom. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), and one Mo(1) atom. In the fourth N site, N(4) is bonded to one Li(1), one Ba(2), one Ba(4), two equivalent Ba(1), and one Mo(1) atom to form distorted NBa4LiMo octahedra that share corners with two equivalent N(4)Ba4LiMo octahedra,  a cornercorner with one Cl(2)Ba5 trigonal bipyramid,  an edgeedge with one N(4)Ba4LiMo octahedra,  an edgeedge with one Cl(2)Ba5 trigonal bipyramid, and faces with two equivalent N(4)Ba4LiMo octahedra. The corner-sharing octahedral tilt angles are 64°. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(3), three equivalent Ba(5), and one Mo(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded to one Ba(1), one Ba(2), one Ba(5), and two equivalent Ba(3) atoms to form distorted ClBa5 trigonal bipyramids that share corners with two equivalent N(4)Ba4LiMo octahedra, corners with two equivalent Cl(2)Ba5 trigonal bipyramids, and edges with two equivalent N(4)Ba4LiMo octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), one Ba(3), one Ba(5), and two equivalent Ba(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5LiMo2N7Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   11.269
_cell_length_c   11.384
_cell_angle_alpha   95.543
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   784.458
_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
  Ba  Ba0  1  0.750  0.018  0.369  1.0
  Ba  Ba1  1  0.250  0.982  0.631  1.0
  Ba  Ba2  1  0.750  0.375  0.439  1.0
  Ba  Ba3  1  0.250  0.625  0.561  1.0
  Ba  Ba4  1  0.750  0.806  0.884  1.0
  Ba  Ba5  1  0.250  0.194  0.116  1.0
  Ba  Ba6  1  0.750  0.203  0.702  1.0
  Ba  Ba7  1  0.250  0.797  0.298  1.0
  Ba  Ba8  1  0.750  0.504  0.121  1.0
  Ba  Ba9  1  0.250  0.496  0.879  1.0
  Li  Li10  1  0.750  0.670  0.375  1.0
  Li  Li11  1  0.250  0.330  0.625  1.0
  Mo  Mo12  1  0.750  0.825  0.585  1.0
  Mo  Mo13  1  0.250  0.175  0.415  1.0
  Mo  Mo14  1  0.750  0.527  0.726  1.0
  Mo  Mo15  1  0.250  0.473  0.274  1.0
  N  N16  1  0.504  0.441  0.674  1.0
  N  N17  1  0.004  0.559  0.326  1.0
  N  N18  1  0.496  0.559  0.326  1.0
  N  N19  1  0.996  0.441  0.674  1.0
  N  N20  1  0.750  0.680  0.663  1.0
  N  N21  1  0.250  0.320  0.337  1.0
  N  N22  1  0.750  0.951  0.704  1.0
  N  N23  1  0.250  0.049  0.296  1.0
  N  N24  1  0.507  0.831  0.489  1.0
  N  N25  1  0.007  0.169  0.511  1.0
  N  N26  1  0.493  0.169  0.511  1.0
  N  N27  1  0.993  0.831  0.489  1.0
  N  N28  1  0.750  0.562  0.890  1.0
  N  N29  1  0.250  0.438  0.110  1.0
  Cl  Cl30  1  0.750  0.795  0.167  1.0
  Cl  Cl31  1  0.250  0.205  0.833  1.0
  Cl  Cl32  1  0.750  0.211  0.142  1.0
  Cl  Cl33  1  0.250  0.789  0.858  1.0
[/CIF]
.