data_Li7IN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   7.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7IN2
_chemical_formula_sum   'Li14 I2 N4'
_cell_volume   333.63
_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  Li2  1  0.5  0.12  0.5  1.0
  Li  Li3  1  0.5  0.5  0.89  1.0
  Li  Li4  1  0.12  0.5  0.5  1.0
  Li  Li5  1  0.87  0.26  0.26  1.0
  Li  Li6  1  0.26  0.87  0.26  1.0
  Li  Li7  1  0.26  0.26  0.64  1.0
  Li  Li8  1  0.0  0.0  0.0  1.0
  Li  Li9  1  0.75  0.75  0.75  1.0
  Li  Li10  1  0.5  0.89  0.5  1.0
  Li  Li11  1  0.89  0.5  0.5  1.0
  Li  Li12  1  0.5  0.5  0.12  1.0
  Li  Li13  1  0.26  0.64  0.26  1.0
  Li  Li14  1  0.64  0.26  0.26  1.0
  Li  Li15  1  0.26  0.26  0.87  1.0
  I  I0  1  0.26  0.26  0.26  1.0
  I  I1  1  0.5  0.5  0.5  1.0
  N  N16  1  0.88  0.88  0.88  1.0
  N  N17  1  0.13  0.88  0.13  1.0
  N  N18  1  0.88  0.13  0.13  1.0
  N  N19  1  0.13  0.13  0.88  1.0

data_Li7IN2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   19.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li7IN2
_chemical_formula_sum   'Li42 I6 N12'
_cell_volume   1000.89
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.08  0.54  0.28  1.0
  Li  Li1  9  0.08  0.54  0.03  1.0
  Li  Li2  9  0.2  0.8  0.29  1.0
  Li  Li3  9  0.2  0.41  0.54  1.0
  Li  Li4  3  0.0  0.0  0.0  1.0
  Li  Li5  3  0.0  0.0  0.25  1.0
  I  I6  3  0.0  0.0  0.5  1.0
  I  I7  3  0.0  0.0  0.74  1.0
  N  N8  9  0.17  0.08  0.95  1.0
  N  N9  3  0.0  0.0  0.12  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li I I N N N N
Li Li Li Li Li Li Li Li Li Li Li Li Li Li I I N N N N 0 8 o - o 0 5 o o o 0 12 o o o 0 7 o - o 0 14 o o o 0 15 o o o 1 10 o o + 1 7 o o o 1 14 o o + 1 15 o o o 2 9 - o o 2 5 o o o 2 11 o o o 2 7 - o o 2 14 o o o 2 15 o o o 3 18 o o o 3 12 o o o 3 14 + o o 3 15 o o o 4 11 o o o 4 17 o o o 4 14 o + o 4 15 o o o 5 19 o o o 5 13 o o o 5 14 o o o 5 15 o o o 6 18 - o o 6 17 o - o 6 19 o o - 6 16 - - - 7 10 o o + 7 8 o o o 7 9 o o o 7 16 o o o 8 14 o + o 8 15 o o o 9 14 + o o 9 15 o o o 10 11 o o o 10 12 o o o 10 14 o o o 10 15 o o o 11 17 o o o 11 14 o o o 11 15 o o o 12 18 o o o 12 14 o o o 12 15 o o o 13 19 o o o 13 14 o o + 13 15 o o o 
Li7N2I crystallizes in the trigonal R3m space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(4), one I(1), and one I(2) atom. The Li(1)-Li(2) bond length is 1.78 Å. Both Li(1)-Li(4) bond lengths are 1.74 Å. The Li(1)-I(1) bond length is 2.86 Å. The Li(1)-I(2) bond length is 3.00 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one I(1), and one I(2) atom. The Li(2)-I(1) bond length is 2.88 Å. The Li(2)-I(2) bond length is 3.00 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one N(2), one I(1), and one I(2) atom. The Li(3)-N(2) bond length is 1.69 Å. The Li(3)-I(1) bond length is 3.00 Å. The Li(3)-I(2) bond length is 2.88 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to two equivalent Li(1), one N(2), one I(1), and one I(2) atom. The Li(4)-N(2) bond length is 1.65 Å. The Li(4)-I(1) bond length is 3.00 Å. The Li(4)-I(2) bond length is 2.86 Å. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one N(1) and three equivalent N(2) atoms. The Li(5)-N(1) bond length is 2.27 Å. All Li(5)-N(2) bond lengths are 1.42 Å. In the sixth Li site, Li(6) is bonded in a single-bond geometry to one N(1) atom. The Li(6)-N(1) bond length is 2.45 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Li(5) and one Li(6) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one Li(5) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded to three equivalent Li(1), three equivalent Li(2), three equivalent Li(3), and three equivalent Li(4) atoms to form a mixture of distorted edge and face-sharing ILi12 cuboctahedra. In the second I site, I(2) is bonded to three equivalent Li(1), three equivalent Li(2), three equivalent Li(3), and three equivalent Li(4) atoms to form a mixture of distorted edge and face-sharing ILi12 cuboctahedra.