data_Li6CrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CrN4
_chemical_formula_sum   'Li12 Cr2 N8'
_cell_volume   205.85
_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  0.24  0.0  0.95  1.0
  Li  Li1  1  0.0  0.24  0.39  1.0
  Li  Li2  1  0.0  0.24  0.94  1.0
  Li  Li3  1  0.24  0.0  0.5  1.0
  Li  Li4  1  0.4  0.4  0.45  1.0
  Li  Li5  1  0.09  0.09  0.45  1.0
  Li  Li6  1  0.64  0.64  0.0  1.0
  Li  Li7  1  0.84  0.84  0.0  1.0
  Li  Li8  1  0.4  0.09  0.45  1.0
  Li  Li9  1  0.09  0.4  0.45  1.0
  Li  Li10  1  0.64  0.84  0.0  1.0
  Li  Li11  1  0.84  0.64  0.0  1.0
  Cr  Cr12  1  0.24  0.24  0.45  1.0
  Cr  Cr13  1  0.0  0.0  0.0  1.0
  N  N14  1  0.24  0.73  0.52  1.0
  N  N15  1  0.24  0.75  0.52  1.0
  N  N16  1  0.0  0.98  0.92  1.0
  N  N17  1  0.0  0.51  0.92  1.0
  N  N18  1  0.73  0.24  0.37  1.0
  N  N19  1  0.75  0.24  0.37  1.0
  N  N20  1  0.98  0.0  0.97  1.0
  N  N21  1  0.51  0.0  0.97  1.0

data_Li6CrN4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CrN4
_chemical_formula_sum   'Li12 Cr2 N8'
_cell_volume   205.85
_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  0.0  0.64  0.64  1.0
  Li  Li1  1  0.0  0.64  0.84  1.0
  Li  Li2  1  0.0  0.84  0.64  1.0
  Li  Li3  1  0.0  0.84  0.84  1.0
  Li  Li4  1  0.39  0.0  0.24  1.0
  Li  Li5  1  0.45  0.09  0.09  1.0
  Li  Li6  1  0.45  0.09  0.4  1.0
  Li  Li7  1  0.45  0.4  0.09  1.0
  Li  Li8  1  0.45  0.4  0.4  1.0
  Li  Li9  1  0.5  0.24  0.0  1.0
  Li  Li10  1  0.94  0.0  0.24  1.0
  Li  Li11  1  0.95  0.24  0.0  1.0
  Cr  Cr12  1  0.0  0.0  0.0  1.0
  Cr  Cr13  1  0.45  0.24  0.24  1.0
  N  N14  1  0.37  0.73  0.24  1.0
  N  N15  1  0.37  0.75  0.24  1.0
  N  N16  1  0.52  0.24  0.73  1.0
  N  N17  1  0.52  0.24  0.75  1.0
  N  N18  1  0.92  0.0  0.51  1.0
  N  N19  1  0.92  0.0  0.98  1.0
  N  N20  1  0.97  0.51  0.0  1.0
  N  N21  1  0.97  0.98  0.0  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N
Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr N N N N N N N N 0 16 o - o 0 13 o o + 0 20 - o o 0 21 o o o 1 5 o o o 1 9 o o o 1 12 o o o 2 20 - o o 2 16 o - o 2 13 o o + 2 17 o o o 3 5 o o o 3 8 o o o 3 12 o o o 4 12 o o o 5 12 o o o 6 11 o o o 6 10 o o o 7 10 o o o 7 11 o o o 7 16 + o - 7 20 o + - 7 13 + + o 8 12 o o o 9 12 o o o 10 21 o + - 11 17 + o - 13 20 - o - 14 15 o o o 16 20 - + o 18 19 o o o 
Li6CrN4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Cr(2), one N(3), and one N(8) atom. The Li(1)-Cr(2) bond length is 1.59 Å. The Li(1)-N(3) bond length is 1.59 Å. The Li(1)-N(8) bond length is 1.73 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(10), one Li(6), one Cr(1), and one N(6) atom. The Li(2)-Li(10) bond length is 1.19 Å. The Li(2)-Li(6) bond length is 1.19 Å. The Li(2)-Cr(1) bond length is 1.60 Å. The Li(2)-N(6) bond length is 1.62 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one N(4) atom. The Li(3)-N(4) bond length is 1.73 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one Li(6), one Li(9), one Cr(1), and one N(2) atom. The Li(4)-Li(6) bond length is 1.19 Å. The Li(4)-Li(9) bond length is 1.19 Å. The Li(4)-Cr(1) bond length is 1.60 Å. The Li(4)-N(2) bond length is 1.62 Å. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one Cr(1), one N(1), and one N(5) atom. The Li(5)-Cr(1) bond length is 1.44 Å. The Li(5)-N(1) bond length is 2.43 Å. The Li(5)-N(5) bond length is 2.43 Å. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Cr(1), one Cr(2), and one N(3) atom. The Li(6)-Cr(1) bond length is 1.44 Å. The Li(6)-Cr(2) bond length is 2.33 Å. The Li(6)-N(3) bond length is 2.50 Å. In the seventh Li site, Li(7) is bonded in an L-shaped geometry to one Li(11) and one Li(12) atom. The Li(7)-Li(11) bond length is 1.30 Å. The Li(7)-Li(12) bond length is 1.30 Å. In the eighth Li site, Li(8) is bonded in a 2-coordinate geometry to one N(3) and one N(7) atom. The Li(8)-N(3) bond length is 1.39 Å. The Li(8)-N(7) bond length is 1.34 Å. In the ninth Li site, Li(9) is bonded in a 4-coordinate geometry to one Li(4), one Cr(1), one N(5), and one N(8) atom. The Li(9)-Cr(1) bond length is 1.44 Å. The Li(9)-N(5) bond length is 2.43 Å. The Li(9)-N(8) bond length is 2.50 Å. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one N(1), and one N(4) atom. The Li(10)-Cr(1) bond length is 1.44 Å. The Li(10)-N(1) bond length is 2.43 Å. The Li(10)-N(4) bond length is 2.50 Å. In the eleventh Li site, Li(11) is bonded in a single-bond geometry to one Li(7) and one N(8) atom. The Li(11)-N(8) bond length is 1.34 Å. In the twelfth Li site, Li(12) is bonded in a single-bond geometry to one Li(7) and one N(4) atom. The Li(12)-N(4) bond length is 1.39 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted square co-planar geometry to one Li(10), one Li(2), one Li(4), one Li(5), one Li(6), and one Li(9) atom. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Li(1), one Li(6), one N(3), and one N(7) atom. The Cr(2)-N(3) bond length is 0.41 Å. The Cr(2)-N(7) bond length is 0.21 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Li(10), one Li(5), and one N(2) atom. The N(1)-N(2) bond length is 0.11 Å. In the second N site, N(2) is bonded in a distorted linear geometry to one Li(4) and one N(1) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Li(1), one Li(6), one Li(8), one Cr(2), and one N(7) atom. The N(3)-N(7) bond length is 0.32 Å. In the fourth N site, N(4) is bonded in a distorted bent 120 degrees geometry to one Li(10), one Li(12), and one Li(3) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Li(5), one Li(9), and one N(6) atom. The N(5)-N(6) bond length is 0.11 Å. In the sixth N site, N(6) is bonded in a distorted linear geometry to one Li(2) and one N(5) atom. In the seventh N site, N(7) is bonded in a single-bond geometry to one Li(8), one Cr(2), and one N(3) atom. In the eighth N site, N(8) is bonded in a 2-coordinate geometry to one Li(1), one Li(11), and one Li(9) atom.