The material structure described by Li2C6N9H2Cl crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one N(12), one N(3), one H(1), one H(2), one Cl(1), and one Cl(2) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one N(5), one N(7), one H(3), one H(4), one Cl(1), and one Cl(2) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one N(10), one N(15), one Cl(1), and one Cl(2) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one N(17), one N(8), one Cl(1), and one Cl(2) atom. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(13), and one N(2) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(14), one N(2), and one N(3) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(15), and one N(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(16), one N(4), and one N(5) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(17), one N(5), and one N(6) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(18), one N(4), and one N(6) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(17), one N(7), and one N(8) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(16), one N(8), and one N(9) atom. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(18), one N(7), and one N(9) atom. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(10), one N(11), and one N(14) atom. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(11), one N(12), and one N(13) atom. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(10), one N(12), and one N(15) atom. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Li(1), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(4) and one C(6) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Li(2), one C(4), and one C(5) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Li(2), one C(7), and one C(9) atom. In the eighth N site, N(8) is bonded in a distorted T-shaped geometry to one Li(4), one C(7), and one C(8) atom. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(8) and one C(9) atom. In the tenth N site, N(10) is bonded in a distorted T-shaped geometry to one Li(3), one C(10), and one C(12) atom. In the eleventh N site, N(11) is bonded in a bent 120 degrees geometry to one C(10) and one C(11) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Li(1), one C(11), and one C(12) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one C(1), one C(11), and one H(2) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one C(10), one C(2), and one H(1) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Li(3), one C(12), and one C(3) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one H(4) atom. In the seventeenth N site, N(17) is bonded in a distorted T-shaped geometry to one Li(4), one C(5), and one C(7) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one C(6), one C(9), and one H(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one N(14) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(1) and one N(13) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(2) and one N(18) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one Li(2) and one N(16) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2H2C6N9Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.640
_cell_length_c   7.131
_cell_angle_alpha   89.829
_cell_angle_beta   89.815
_cell_angle_gamma   120.137
_symmetry_Int_Tables_number   1
_cell_volume   463.420
_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
  Li  Li0  1  0.772  0.745  0.220  1.0
  Li  Li1  1  0.995  0.773  0.720  1.0
  Li  Li2  1  0.127  0.194  0.222  1.0
  Li  Li3  1  0.883  0.115  0.723  1.0
  H  H4  1  0.025  0.716  0.225  1.0
  H  H5  1  0.740  0.989  0.236  1.0
  H  H6  1  0.715  0.741  0.728  1.0
  H  H7  1  0.275  0.022  0.731  1.0
  C  C8  1  0.643  0.154  0.228  1.0
  C  C9  1  0.844  0.447  0.226  1.0
  C  C10  1  0.544  0.351  0.224  1.0
  C  C11  1  0.362  0.841  0.727  1.0
  C  C12  1  0.156  0.539  0.725  1.0
  C  C13  1  0.452  0.639  0.726  1.0
  C  C14  1  0.833  0.383  0.725  1.0
  C  C15  1  0.535  0.181  0.727  1.0
  C  C16  1  0.626  0.474  0.726  1.0
  C  C17  1  0.183  0.612  0.225  1.0
  C  C18  1  0.475  0.814  0.228  1.0
  C  C19  1  0.384  0.515  0.225  1.0
  N  N20  1  0.505  0.178  0.226  1.0
  N  N21  1  0.818  0.282  0.228  1.0
  N  N22  1  0.715  0.492  0.224  1.0
  N  N23  1  0.500  0.816  0.727  1.0
  N  N24  1  0.188  0.711  0.725  1.0
  N  N25  1  0.290  0.500  0.725  1.0
  N  N26  1  0.801  0.521  0.724  1.0
  N  N27  1  0.699  0.207  0.725  1.0
  N  N28  1  0.489  0.309  0.727  1.0
  N  N29  1  0.209  0.473  0.224  1.0
  N  N30  1  0.311  0.787  0.227  1.0
  N  N31  1  0.521  0.686  0.226  1.0
  N  N32  1  0.621  0.984  0.230  1.0
  N  N33  1  0.015  0.593  0.225  1.0
  N  N34  1  0.397  0.366  0.224  1.0
  N  N35  1  0.387  0.012  0.728  1.0
  N  N36  1  0.993  0.393  0.724  1.0
  N  N37  1  0.601  0.619  0.726  1.0
  Cl  Cl38  1  0.957  0.953  0.469  1.0
  Cl  Cl39  1  0.960  0.953  0.970  1.0
[/CIF]
.
The material structure described by Li2C6N9H2Cl crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one N(12), one N(3), one H(1), one H(2), one Cl(1), and one Cl(2) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one N(5), one N(7), one H(3), one H(4), one Cl(1), and one Cl(2) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one N(10), one N(15), one Cl(1), and one Cl(2) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one N(17), one N(8), one Cl(1), and one Cl(2) atom. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(13), and one N(2) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(14), one N(2), and one N(3) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(15), and one N(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(16), one N(4), and one N(5) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(17), one N(5), and one N(6) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(18), one N(4), and one N(6) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(17), one N(7), and one N(8) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(16), one N(8), and one N(9) atom. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(18), one N(7), and one N(9) atom. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(10), one N(11), and one N(14) atom. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(11), one N(12), and one N(13) atom. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(10), one N(12), and one N(15) atom. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Li(1), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(4) and one C(6) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Li(2), one C(4), and one C(5) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Li(2), one C(7), and one C(9) atom. In the eighth N site, N(8) is bonded in a distorted T-shaped geometry to one Li(4), one C(7), and one C(8) atom. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(8) and one C(9) atom. In the tenth N site, N(10) is bonded in a distorted T-shaped geometry to one Li(3), one C(10), and one C(12) atom. In the eleventh N site, N(11) is bonded in a bent 120 degrees geometry to one C(10) and one C(11) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Li(1), one C(11), and one C(12) atom. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one C(1), one C(11), and one H(2) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one C(10), one C(2), and one H(1) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Li(3), one C(12), and one C(3) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one H(4) atom. In the seventeenth N site, N(17) is bonded in a distorted T-shaped geometry to one Li(4), one C(5), and one C(7) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one C(6), one C(9), and one H(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(1) and one N(14) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(1) and one N(13) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(2) and one N(18) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one Li(2) and one N(16) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2H2C6N9Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.698
_cell_length_b   8.640
_cell_length_c   7.131
_cell_angle_alpha   89.829
_cell_angle_beta   89.815
_cell_angle_gamma   120.137
_symmetry_Int_Tables_number   1
_cell_volume   463.420
_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
  Li  Li0  1  0.772  0.745  0.220  1.0
  Li  Li1  1  0.995  0.773  0.720  1.0
  Li  Li2  1  0.127  0.194  0.222  1.0
  Li  Li3  1  0.883  0.115  0.723  1.0
  H  H4  1  0.025  0.716  0.225  1.0
  H  H5  1  0.740  0.989  0.236  1.0
  H  H6  1  0.715  0.741  0.728  1.0
  H  H7  1  0.275  0.022  0.731  1.0
  C  C8  1  0.643  0.154  0.228  1.0
  C  C9  1  0.844  0.447  0.226  1.0
  C  C10  1  0.544  0.351  0.224  1.0
  C  C11  1  0.362  0.841  0.727  1.0
  C  C12  1  0.156  0.539  0.725  1.0
  C  C13  1  0.452  0.639  0.726  1.0
  C  C14  1  0.833  0.383  0.725  1.0
  C  C15  1  0.535  0.181  0.727  1.0
  C  C16  1  0.626  0.474  0.726  1.0
  C  C17  1  0.183  0.612  0.225  1.0
  C  C18  1  0.475  0.814  0.228  1.0
  C  C19  1  0.384  0.515  0.225  1.0
  N  N20  1  0.505  0.178  0.226  1.0
  N  N21  1  0.818  0.282  0.228  1.0
  N  N22  1  0.715  0.492  0.224  1.0
  N  N23  1  0.500  0.816  0.727  1.0
  N  N24  1  0.188  0.711  0.725  1.0
  N  N25  1  0.290  0.500  0.725  1.0
  N  N26  1  0.801  0.521  0.724  1.0
  N  N27  1  0.699  0.207  0.725  1.0
  N  N28  1  0.489  0.309  0.727  1.0
  N  N29  1  0.209  0.473  0.224  1.0
  N  N30  1  0.311  0.787  0.227  1.0
  N  N31  1  0.521  0.686  0.226  1.0
  N  N32  1  0.621  0.984  0.230  1.0
  N  N33  1  0.015  0.593  0.225  1.0
  N  N34  1  0.397  0.366  0.224  1.0
  N  N35  1  0.387  0.012  0.728  1.0
  N  N36  1  0.993  0.393  0.724  1.0
  N  N37  1  0.601  0.619  0.726  1.0
  Cl  Cl38  1  0.957  0.953  0.469  1.0
  Cl  Cl39  1  0.960  0.953  0.970  1.0
[/CIF]
.