data_Li4Nb2Co3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.87
_cell_length_c   9.52
_cell_angle_alpha   91.63
_cell_angle_beta   90.29
_cell_angle_gamma   119.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Co3Ni3O16
_chemical_formula_sum   'Li4 Nb2 Co3 Ni3 O16'
_cell_volume   281.38
_cell_formula_units_Z   1
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  0.43  0.96  1.0
  Li  Li1  1  0.91  0.09  0.06  1.0
  Li  Li2  1  0.89  0.9  0.82  1.0
  Li  Li3  1  0.86  0.51  0.75  1.0
  Nb  Nb4  1  0.02  0.21  0.78  1.0
  Nb  Nb5  1  0.91  0.77  0.05  1.0
  Co  Co6  1  0.55  0.95  0.45  1.0
  Co  Co7  1  0.39  0.97  0.47  1.0
  Co  Co8  1  0.89  0.26  0.7  1.0
  Ni  Ni9  1  0.97  0.46  0.48  1.0
  Ni  Ni10  1  0.46  0.75  0.71  1.0
  Ni  Ni11  1  0.31  0.76  0.71  1.0
  O  O12  1  0.52  0.05  0.87  1.0
  O  O13  1  0.97  0.69  0.36  1.0
  O  O14  1  0.94  0.24  0.44  1.0
  O  O15  1  0.9  0.76  0.61  1.0
  O  O16  1  0.89  0.94  0.86  1.0
  O  O17  1  0.47  0.06  0.85  1.0
  O  O18  1  0.63  0.51  0.31  1.0
  O  O19  1  0.28  0.48  0.29  1.0
  O  O20  1  0.86  0.13  0.51  1.0
  O  O21  1  0.97  0.49  0.91  1.0
  O  O22  1  0.62  0.5  0.49  1.0
  O  O23  1  0.17  0.5  0.5  1.0
  O  O24  1  0.89  0.66  0.65  1.0
  O  O25  1  0.41  0.47  0.63  1.0
  O  O26  1  0.89  0.16  0.5  1.0
  O  O27  1  0.3  0.49  0.63  1.0

data_Li4Nb2Co3Ni3O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.79
_cell_length_b   5.87
_cell_length_c   9.52
_cell_angle_alpha   91.63
_cell_angle_beta   90.29
_cell_angle_gamma   119.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Co3Ni3O16
_chemical_formula_sum   'Li4 Nb2 Co3 Ni3 O16'
_cell_volume   281.38
_cell_formula_units_Z   1
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  0.43  0.96  1.0
  Li  Li1  1  0.86  0.51  0.75  1.0
  Li  Li2  1  0.89  0.9  0.82  1.0
  Li  Li3  1  0.91  0.09  0.06  1.0
  Nb  Nb4  1  0.02  0.21  0.78  1.0
  Nb  Nb5  1  0.91  0.77  0.05  1.0
  Co  Co6  1  0.39  0.97  0.47  1.0
  Co  Co7  1  0.55  0.95  0.45  1.0
  Co  Co8  1  0.89  0.26  0.7  1.0
  Ni  Ni9  1  0.31  0.76  0.71  1.0
  Ni  Ni10  1  0.46  0.75  0.71  1.0
  Ni  Ni11  1  0.97  0.46  0.48  1.0
  O  O12  1  0.17  0.5  0.5  1.0
  O  O13  1  0.28  0.48  0.29  1.0
  O  O14  1  0.3  0.49  0.63  1.0
  O  O15  1  0.41  0.47  0.63  1.0
  O  O16  1  0.47  0.06  0.85  1.0
  O  O17  1  0.52  0.05  0.87  1.0
  O  O18  1  0.62  0.5  0.49  1.0
  O  O19  1  0.63  0.51  0.31  1.0
  O  O20  1  0.86  0.13  0.51  1.0
  O  O21  1  0.89  0.66  0.65  1.0
  O  O22  1  0.89  0.94  0.86  1.0
  O  O23  1  0.89  0.16  0.5  1.0
  O  O24  1  0.9  0.76  0.61  1.0
  O  O25  1  0.94  0.24  0.44  1.0
  O  O26  1  0.97  0.69  0.36  1.0
  O  O27  1  0.97  0.49  0.91  1.0

Li Li Li Li Nb Nb Co Co Co Ni Ni Ni O O O O O O O O O O O O O O O O
Li Li Li Li Nb Nb Co Co Co Ni Ni Ni O O O O O O O O O O O O O O O O 0 21 - o o 0 1 - o + 0 5 - o + 1 5 o - o 1 16 o - - 2 16 o o o 2 5 o o + 3 24 o o o 4 8 - o o 5 16 o o - 5 21 o o - 6 7 o o o 9 23 + o o 9 13 o o o 10 11 o o o 12 17 o o o 13 18 o o o 14 26 o o o 14 20 o o o 14 19 + o o 15 24 o o o 15 22 o o o 18 19 o o o 18 22 o o o 19 23 o o o 20 26 o o o 22 25 o o o 22 24 o o o 25 27 o o o 
Li4Nb2Co3Ni3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(10) atom. The Li(1)-O(10) bond length is 0.59 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Nb(2) and one O(5) atom. The Li(2)-Nb(2) bond length is 1.89 Å. The Li(2)-O(5) bond length is 2.06 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one Ni(2), one O(4), and one O(5) atom. The Li(3)-Ni(2) bond length is 2.45 Å. The Li(3)-O(4) bond length is 2.08 Å. The Li(3)-O(5) bond length is 0.48 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one Co(3), one O(10), and one O(13) atom. The Li(4)-Co(3) bond length is 1.63 Å. The Li(4)-O(10) bond length is 1.77 Å. The Li(4)-O(13) bond length is 1.21 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted bent 120 degrees geometry to one Co(3), one O(16), and one O(5) atom. The Nb(1)-Co(3) bond length is 1.24 Å. The Nb(1)-O(16) bond length is 2.26 Å. The Nb(1)-O(5) bond length is 1.61 Å. In the second Nb site, Nb(2) is bonded in a 3-coordinate geometry to one Li(2), one O(10), one O(5), and one O(7) atom. The Nb(2)-O(10) bond length is 2.23 Å. The Nb(2)-O(5) bond length is 2.07 Å. The Nb(2)-O(7) bond length is 3.03 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one Co(2) and one O(9) atom. The Co(1)-Co(2) bond length is 0.98 Å. The Co(1)-O(9) bond length is 1.67 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one Co(1), one O(11), one O(12), and one O(2) atom. The Co(2)-O(11) bond length is 2.68 Å. The Co(2)-O(12) bond length is 2.45 Å. The Co(2)-O(2) bond length is 2.40 Å. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one Li(4), one Nb(1), one O(16), and one O(9) atom. The Co(3)-O(16) bond length is 2.16 Å. The Co(3)-O(9) bond length is 1.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one O(11), one O(12), one O(2), and one O(3) atom. The Ni(1)-O(11) bond length is 2.17 Å. The Ni(1)-O(12) bond length is 1.04 Å. The Ni(1)-O(2) bond length is 1.81 Å. The Ni(1)-O(3) bond length is 1.26 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one Li(3), one Ni(3), one O(1), one O(14), and one O(16) atom. The Ni(2)-Ni(3) bond length is 0.87 Å. The Ni(2)-O(1) bond length is 2.15 Å. The Ni(2)-O(14) bond length is 1.69 Å. The Ni(2)-O(16) bond length is 1.54 Å. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one Ni(2), one O(13), one O(16), and one O(6) atom. The Ni(3)-O(13) bond length is 2.27 Å. The Ni(3)-O(16) bond length is 1.70 Å. The Ni(3)-O(6) bond length is 2.05 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ni(2) and one O(6) atom. The O(1)-O(6) bond length is 0.34 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Co(2), one Ni(1), and one O(7) atom. The O(2)-O(7) bond length is 1.75 Å. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ni(1) and one O(15) atom. The O(3)-O(15) bond length is 0.76 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(3) and one O(13) atom. The O(4)-O(13) bond length is 0.68 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(2), one Li(3), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Ni(3) and one O(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nb(2), one O(11), one O(2), and one O(8) atom. The O(7)-O(11) bond length is 1.68 Å. The O(7)-O(8) bond length is 1.97 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one O(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one O(15) atom. The O(9)-O(15) bond length is 0.18 Å. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(1), one Li(4), and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Co(2), one Ni(1), one O(14), and one O(7) atom. The O(11)-O(14) bond length is 1.75 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Co(2), one Ni(1), and one O(16) atom. The O(12)-O(16) bond length is 1.45 Å. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(4), one Ni(3), and one O(4) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one Ni(2), one O(11), and one O(16) atom. The O(14)-O(16) bond length is 0.73 Å. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one O(3) and one O(9) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Nb(1), one Co(3), one Ni(2), one Ni(3), one O(12), and one O(14) atom.