data_Li3NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3NiN2
_chemical_formula_sum   'Li24 Ni8 N16'
_cell_volume   426.02
_cell_formula_units_Z   8
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  0.59  0.72  0.7  1.0
  Li  Li1  1  0.15  0.72  0.3  1.0
  Li  Li2  1  0.59  0.76  0.56  1.0
  Li  Li3  1  0.15  0.76  0.44  1.0
  Li  Li4  1  0.76  0.56  0.59  1.0
  Li  Li5  1  0.76  0.44  0.15  1.0
  Li  Li6  1  0.72  0.7  0.59  1.0
  Li  Li7  1  0.72  0.3  0.15  1.0
  Li  Li8  1  0.44  0.15  0.76  1.0
  Li  Li9  1  0.56  0.59  0.76  1.0
  Li  Li10  1  0.3  0.15  0.72  1.0
  Li  Li11  1  0.7  0.59  0.72  1.0
  Li  Li12  1  0.15  0.02  0.04  1.0
  Li  Li13  1  0.59  0.02  0.44  1.0
  Li  Li14  1  0.15  0.98  0.18  1.0
  Li  Li15  1  0.59  0.98  0.3  1.0
  Li  Li16  1  0.98  0.18  0.15  1.0
  Li  Li17  1  0.98  0.3  0.59  1.0
  Li  Li18  1  0.02  0.04  0.15  1.0
  Li  Li19  1  0.02  0.44  0.59  1.0
  Li  Li20  1  0.3  0.59  0.98  1.0
  Li  Li21  1  0.18  0.15  0.98  1.0
  Li  Li22  1  0.44  0.59  0.02  1.0
  Li  Li23  1  0.04  0.15  0.02  1.0
  Ni  Ni24  1  0.26  0.74  0.48  1.0
  Ni  Ni25  1  0.74  0.48  0.26  1.0
  Ni  Ni26  1  0.26  0.26  0.26  1.0
  Ni  Ni27  1  0.48  0.26  0.74  1.0
  Ni  Ni28  1  0.74  0.26  0.0  1.0
  Ni  Ni29  1  0.26  0.0  0.74  1.0
  Ni  Ni30  1  0.48  0.48  0.48  1.0
  Ni  Ni31  1  0.0  0.74  0.26  1.0
  N  N32  1  0.37  0.63  0.37  1.0
  N  N33  1  0.63  0.37  0.37  1.0
  N  N34  1  0.37  0.37  0.37  1.0
  N  N35  1  0.37  0.37  0.63  1.0
  N  N36  1  0.37  0.72  0.74  1.0
  N  N37  1  0.37  0.28  0.0  1.0
  N  N38  1  0.28  0.0  0.37  1.0
  N  N39  1  0.72  0.74  0.37  1.0
  N  N40  1  0.0  0.37  0.28  1.0
  N  N41  1  0.74  0.37  0.72  1.0
  N  N42  1  0.37  0.02  0.0  1.0
  N  N43  1  0.37  0.46  0.74  1.0
  N  N44  1  0.46  0.74  0.37  1.0
  N  N45  1  0.02  0.0  0.37  1.0
  N  N46  1  0.74  0.37  0.46  1.0
  N  N47  1  0.0  0.37  0.02  1.0

data_Li3NiN2
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.41
_cell_length_b   13.41
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Li3NiN2
_chemical_formula_sum   'Li72 Ni24 N48'
_cell_volume   1278.07
_cell_formula_units_Z   24
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  0.0  0.43  0.02  1.0
  Li  Li1  9  0.01  0.31  0.29  1.0
  Li  Li2  9  0.03  0.67  0.12  1.0
  Li  Li3  9  0.03  0.95  0.67  1.0
  Li  Li4  9  0.04  0.92  0.1  1.0
  Li  Li5  9  0.08  0.03  0.07  1.0
  Li  Li6  9  0.09  0.76  0.05  1.0
  Li  Li7  9  0.12  0.04  0.64  1.0
  Ni  Ni8  9  0.0  0.74  0.0  1.0
  Ni  Ni9  9  0.1  0.68  0.16  1.0
  Ni  Ni10  3  0.0  0.0  0.26  1.0
  Ni  Ni11  3  0.0  0.0  0.48  1.0
  N  N12  9  0.06  0.85  0.22  1.0
  N  N13  9  0.09  0.54  0.28  1.0
  N  N14  9  0.17  0.09  0.46  1.0
  N  N15  9  0.18  0.45  0.19  1.0
  N  N16  9  0.2  0.78  0.8  1.0
  N  N17  3  0.0  0.0  0.37  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Ni Ni Ni Ni Ni Ni Ni Ni N N N N N N N N N N N N N N N N
Li3NiN2 crystallizes in the trigonal R3 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(3), one Ni(4), and one N(3) atom. Both Li(1)-Li(1) bond lengths are 1.58 Å. There is one shorter (1.25 Å) and one longer (1.37 Å) Li(1)-Li(3) bond length. The Li(1)-Ni(4) bond length is 1.85 Å. The Li(1)-N(3) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Ni(3) and one N(5) atom. The Li(2)-Ni(3) bond length is 1.17 Å. The Li(2)-N(5) bond length is 2.54 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent Li(1), one N(1), and one N(6) atom. The Li(3)-N(1) bond length is 1.61 Å. The Li(3)-N(6) bond length is 1.45 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one Ni(1) atom. The Li(4)-Ni(1) bond length is 1.02 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to two equivalent Li(5), two equivalent Li(7), one Ni(2), and one N(5) atom. Both Li(5)-Li(5) bond lengths are 1.58 Å. There is one shorter (1.25 Å) and one longer (1.37 Å) Li(5)-Li(7) bond length. The Li(5)-Ni(2) bond length is 1.85 Å. The Li(5)-N(5) bond length is 1.97 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one Li(8), one N(3), one N(4), and one N(6) atom. The Li(6)-Li(8) bond length is 1.15 Å. The Li(6)-N(3) bond length is 2.54 Å. The Li(6)-N(4) bond length is 2.42 Å. The Li(6)-N(6) bond length is 1.95 Å. In the seventh Li site, Li(7) is bonded in a distorted single-bond geometry to two equivalent Li(5), one N(4), and one N(5) atom. The Li(7)-N(4) bond length is 1.45 Å. The Li(7)-N(5) bond length is 2.13 Å. In the eighth Li site, Li(8) is bonded in a distorted single-bond geometry to one Li(6) and one N(5) atom. The Li(8)-N(5) bond length is 2.69 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Li(4), one N(1), and one N(3) atom. The Ni(1)-N(1) bond length is 1.67 Å. The Ni(1)-N(3) bond length is 2.10 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to three equivalent Li(5) and one N(2) atom. The Ni(2)-N(2) bond length is 0.87 Å. In the third Ni site, Ni(3) is bonded in a 1-coordinate geometry to one Li(2) and one N(5) atom. The Ni(3)-N(5) bond length is 2.00 Å. In the fourth Ni site, Ni(4) is bonded in a single-bond geometry to three equivalent Li(1) and one N(2) atom. The Ni(4)-N(2) bond length is 0.87 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Li(3), one Ni(1), and one N(6) atom. The N(1)-N(6) bond length is 0.98 Å. In the second N site, N(2) is bonded in a linear geometry to one Ni(2) and one Ni(4) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Li(1), one Li(6), and one Ni(1) atom. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Li(6) and one Li(7) atom. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(5), one Li(7), one Li(8), and one Ni(3) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Li(3), one Li(6), and one N(1) atom.