The material structure described by LiNb3Cl8 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(2) atoms to form LiCl5 trigonal bipyramids that share  a cornercorner with one Nb(1)Cl5 square pyramid,  a cornercorner with one Nb(3)Cl5 square pyramid, corners with two equivalent Nb(2)Cl5 square pyramids,  an edgeedge with one Nb(1)Cl5 square pyramid,  an edgeedge with one Nb(3)Cl5 square pyramid, and  an edgeedge with one Li(1)Cl5 trigonal bipyramid. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(1) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with three equivalent Nb(3)Cl5 square pyramids,  a cornercorner with one Li(1)Cl5 trigonal bipyramid, and  an edgeedge with one Li(1)Cl5 trigonal bipyramid. In the second Nb site, Nb(2) is bonded to one Cl(2), two equivalent Cl(1), and two equivalent Cl(5) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and corners with two equivalent Li(1)Cl5 trigonal bipyramids. In the third Nb site, Nb(3) is bonded to one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(5) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with three equivalent Nb(1)Cl5 square pyramids,  a cornercorner with one Li(1)Cl5 trigonal bipyramid, and  an edgeedge with one Li(1)Cl5 trigonal bipyramid. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Nb(3) atom. In the fourth Cl site, Cl(4) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the sixth Cl site, Cl(6) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Nb(3) atom. is represented by the CIF file [CIF]
data_LiNb3Cl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.272
_cell_length_b   9.272
_cell_length_c   13.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.719
_symmetry_Int_Tables_number   1
_cell_volume   1161.398
_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
  Li  Li0  1  0.420  0.580  0.413  1.0
  Li  Li1  1  0.080  0.920  0.913  1.0
  Li  Li2  1  0.580  0.420  0.587  1.0
  Li  Li3  1  0.920  0.080  0.087  1.0
  Nb  Nb4  1  0.091  0.909  0.623  1.0
  Nb  Nb5  1  0.661  0.661  0.000  1.0
  Nb  Nb6  1  0.839  0.839  0.500  1.0
  Nb  Nb7  1  0.339  0.339  0.000  1.0
  Nb  Nb8  1  0.161  0.161  0.500  1.0
  Nb  Nb9  1  0.625  0.375  0.090  1.0
  Nb  Nb10  1  0.875  0.125  0.590  1.0
  Nb  Nb11  1  0.375  0.625  0.910  1.0
  Nb  Nb12  1  0.125  0.875  0.410  1.0
  Nb  Nb13  1  0.591  0.409  0.877  1.0
  Nb  Nb14  1  0.909  0.091  0.377  1.0
  Nb  Nb15  1  0.409  0.591  0.123  1.0
  Cl  Cl16  1  0.202  0.422  0.144  1.0
  Cl  Cl17  1  0.866  0.866  0.000  1.0
  Cl  Cl18  1  0.634  0.634  0.500  1.0
  Cl  Cl19  1  0.134  0.134  0.000  1.0
  Cl  Cl20  1  0.366  0.366  0.500  1.0
  Cl  Cl21  1  0.794  0.206  0.207  1.0
  Cl  Cl22  1  0.706  0.294  0.707  1.0
  Cl  Cl23  1  0.206  0.794  0.793  1.0
  Cl  Cl24  1  0.294  0.706  0.293  1.0
  Cl  Cl25  1  0.459  0.541  0.746  1.0
  Cl  Cl26  1  0.041  0.959  0.246  1.0
  Cl  Cl27  1  0.541  0.459  0.254  1.0
  Cl  Cl28  1  0.298  0.078  0.644  1.0
  Cl  Cl29  1  0.336  0.041  0.392  1.0
  Cl  Cl30  1  0.078  0.298  0.356  1.0
  Cl  Cl31  1  0.422  0.202  0.856  1.0
  Cl  Cl32  1  0.702  0.922  0.356  1.0
  Cl  Cl33  1  0.798  0.578  0.856  1.0
  Cl  Cl34  1  0.922  0.702  0.644  1.0
  Cl  Cl35  1  0.578  0.798  0.144  1.0
  Cl  Cl36  1  0.041  0.336  0.608  1.0
  Cl  Cl37  1  0.164  0.459  0.892  1.0
  Cl  Cl38  1  0.757  0.243  0.960  1.0
  Cl  Cl39  1  0.459  0.164  0.108  1.0
  Cl  Cl40  1  0.664  0.959  0.608  1.0
  Cl  Cl41  1  0.836  0.541  0.108  1.0
  Cl  Cl42  1  0.959  0.664  0.392  1.0
  Cl  Cl43  1  0.541  0.836  0.892  1.0
  Cl  Cl44  1  0.257  0.743  0.540  1.0
  Cl  Cl45  1  0.243  0.757  0.040  1.0
  Cl  Cl46  1  0.743  0.257  0.460  1.0
  Cl  Cl47  1  0.959  0.041  0.754  1.0
[/CIF]
.
The material structure described by LiNb3Cl8 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(2) atoms to form LiCl5 trigonal bipyramids that share  a cornercorner with one Nb(1)Cl5 square pyramid,  a cornercorner with one Nb(3)Cl5 square pyramid, corners with two equivalent Nb(2)Cl5 square pyramids,  an edgeedge with one Nb(1)Cl5 square pyramid,  an edgeedge with one Nb(3)Cl5 square pyramid, and  an edgeedge with one Li(1)Cl5 trigonal bipyramid. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(1) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with three equivalent Nb(3)Cl5 square pyramids,  a cornercorner with one Li(1)Cl5 trigonal bipyramid, and  an edgeedge with one Li(1)Cl5 trigonal bipyramid. In the second Nb site, Nb(2) is bonded to one Cl(2), two equivalent Cl(1), and two equivalent Cl(5) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and corners with two equivalent Li(1)Cl5 trigonal bipyramids. In the third Nb site, Nb(3) is bonded to one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(5) atoms to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with three equivalent Nb(1)Cl5 square pyramids,  a cornercorner with one Li(1)Cl5 trigonal bipyramid, and  an edgeedge with one Li(1)Cl5 trigonal bipyramid. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Nb(3) atom. In the fourth Cl site, Cl(4) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the sixth Cl site, Cl(6) is bonded in a distorted T-shaped geometry to one Li(1), one Nb(1), and one Nb(3) atom. is represented by the CIF file [CIF]
data_LiNb3Cl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.272
_cell_length_b   9.272
_cell_length_c   13.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.719
_symmetry_Int_Tables_number   1
_cell_volume   1161.398
_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
  Li  Li0  1  0.420  0.580  0.413  1.0
  Li  Li1  1  0.080  0.920  0.913  1.0
  Li  Li2  1  0.580  0.420  0.587  1.0
  Li  Li3  1  0.920  0.080  0.087  1.0
  Nb  Nb4  1  0.091  0.909  0.623  1.0
  Nb  Nb5  1  0.661  0.661  0.000  1.0
  Nb  Nb6  1  0.839  0.839  0.500  1.0
  Nb  Nb7  1  0.339  0.339  0.000  1.0
  Nb  Nb8  1  0.161  0.161  0.500  1.0
  Nb  Nb9  1  0.625  0.375  0.090  1.0
  Nb  Nb10  1  0.875  0.125  0.590  1.0
  Nb  Nb11  1  0.375  0.625  0.910  1.0
  Nb  Nb12  1  0.125  0.875  0.410  1.0
  Nb  Nb13  1  0.591  0.409  0.877  1.0
  Nb  Nb14  1  0.909  0.091  0.377  1.0
  Nb  Nb15  1  0.409  0.591  0.123  1.0
  Cl  Cl16  1  0.202  0.422  0.144  1.0
  Cl  Cl17  1  0.866  0.866  0.000  1.0
  Cl  Cl18  1  0.634  0.634  0.500  1.0
  Cl  Cl19  1  0.134  0.134  0.000  1.0
  Cl  Cl20  1  0.366  0.366  0.500  1.0
  Cl  Cl21  1  0.794  0.206  0.207  1.0
  Cl  Cl22  1  0.706  0.294  0.707  1.0
  Cl  Cl23  1  0.206  0.794  0.793  1.0
  Cl  Cl24  1  0.294  0.706  0.293  1.0
  Cl  Cl25  1  0.459  0.541  0.746  1.0
  Cl  Cl26  1  0.041  0.959  0.246  1.0
  Cl  Cl27  1  0.541  0.459  0.254  1.0
  Cl  Cl28  1  0.298  0.078  0.644  1.0
  Cl  Cl29  1  0.336  0.041  0.392  1.0
  Cl  Cl30  1  0.078  0.298  0.356  1.0
  Cl  Cl31  1  0.422  0.202  0.856  1.0
  Cl  Cl32  1  0.702  0.922  0.356  1.0
  Cl  Cl33  1  0.798  0.578  0.856  1.0
  Cl  Cl34  1  0.922  0.702  0.644  1.0
  Cl  Cl35  1  0.578  0.798  0.144  1.0
  Cl  Cl36  1  0.041  0.336  0.608  1.0
  Cl  Cl37  1  0.164  0.459  0.892  1.0
  Cl  Cl38  1  0.757  0.243  0.960  1.0
  Cl  Cl39  1  0.459  0.164  0.108  1.0
  Cl  Cl40  1  0.664  0.959  0.608  1.0
  Cl  Cl41  1  0.836  0.541  0.108  1.0
  Cl  Cl42  1  0.959  0.664  0.392  1.0
  Cl  Cl43  1  0.541  0.836  0.892  1.0
  Cl  Cl44  1  0.257  0.743  0.540  1.0
  Cl  Cl45  1  0.243  0.757  0.040  1.0
  Cl  Cl46  1  0.743  0.257  0.460  1.0
  Cl  Cl47  1  0.959  0.041  0.754  1.0
[/CIF]
.