The crystal structure described by Li4TiFe2Ni3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(19), and one O(24) atom. Ti(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. In the second P site, P(2) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the third P site, P(3) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-51°. In the fourth P site, P(4) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. In the fifth P site, P(5) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-55°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Ni(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one P(6) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(1), one Fe(1), and one P(1) atom to form distorted OLiTiFeP trigonal pyramids that share  an edgeedge with one O(15)Li2FeNiP square pyramid and  an edgeedge with one O(18)LiTiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Ni(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(3), and one P(1) atom to form distorted OLi2FeNiP square pyramids that share  an edgeedge with one O(11)LiTiFeP trigonal pyramid and  a faceface with one O(19)Li2FeNiP square pyramid. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(2), one Ni(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Li(4), one Ti(1), one Fe(1), and one P(2) atom to form distorted OLiTiFeP trigonal pyramids that share  a cornercorner with one O(19)Li2FeNiP square pyramid and  an edgeedge with one O(11)LiTiFeP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(4), one Fe(2), one Ni(3), and one P(3) atom to form distorted OLi2FeNiP square pyramids that share  a cornercorner with one O(18)LiTiFeP trigonal pyramid and  a faceface with one O(15)Li2FeNiP square pyramid. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Fe(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(4) atom. is represented by the CIF file [CIF]
data_Li4TiFe2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.505
_cell_length_b   8.603
_cell_length_c   8.603
_cell_angle_alpha   61.396
_cell_angle_beta   61.528
_cell_angle_gamma   61.763
_symmetry_Int_Tables_number   1
_cell_volume   460.653
_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  0.743  0.152  0.362  1.0
  Li  Li1  1  0.297  0.849  0.640  1.0
  Li  Li2  1  0.638  0.297  0.851  1.0
  Li  Li3  1  0.852  0.637  0.301  1.0
  Ti  Ti4  1  0.851  0.845  0.851  1.0
  Fe  Fe5  1  0.012  0.000  0.999  1.0
  Fe  Fe6  1  0.490  0.504  0.501  1.0
  Ni  Ni7  1  0.144  0.148  0.145  1.0
  Ni  Ni8  1  0.359  0.355  0.352  1.0
  Ni  Ni9  1  0.644  0.648  0.650  1.0
  P  P10  1  0.244  0.548  0.961  1.0
  P  P11  1  0.555  0.962  0.247  1.0
  P  P12  1  0.945  0.243  0.540  1.0
  P  P13  1  0.052  0.743  0.448  1.0
  P  P14  1  0.446  0.045  0.751  1.0
  P  P15  1  0.749  0.444  0.045  1.0
  O  O16  1  0.122  0.277  0.498  1.0
  O  O17  1  0.296  0.530  0.116  1.0
  O  O18  1  0.067  0.905  0.261  1.0
  O  O19  1  0.562  0.109  0.294  1.0
  O  O20  1  0.991  0.811  0.616  1.0
  O  O21  1  0.242  0.586  0.451  1.0
  O  O22  1  0.254  0.080  0.902  1.0
  O  O23  1  0.474  0.224  0.583  1.0
  O  O24  1  0.157  0.407  0.009  1.0
  O  O25  1  0.599  0.441  0.241  1.0
  O  O26  1  0.102  0.760  0.905  1.0
  O  O27  1  0.400  0.033  0.169  1.0
  O  O28  1  0.614  0.975  0.826  1.0
  O  O29  1  0.901  0.248  0.073  1.0
  O  O30  1  0.412  0.548  0.768  1.0
  O  O31  1  0.820  0.610  0.984  1.0
  O  O32  1  0.543  0.775  0.417  1.0
  O  O33  1  0.762  0.898  0.102  1.0
  O  O34  1  0.758  0.419  0.549  1.0
  O  O35  1  0.955  0.175  0.401  1.0
  O  O36  1  0.470  0.892  0.691  1.0
  O  O37  1  0.899  0.101  0.750  1.0
  O  O38  1  0.684  0.473  0.894  1.0
  O  O39  1  0.898  0.677  0.480  1.0
[/CIF]
.
The crystal structure described by Li4TiFe2Ni3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(19), and one O(24) atom. Ti(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Fe site, Fe(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. In the second P site, P(2) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the third P site, P(3) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-51°. In the fourth P site, P(4) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. In the fifth P site, P(5) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-55°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Ni(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Ni(2), and one P(6) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Ti(1), one Fe(1), and one P(1) atom to form distorted OLiTiFeP trigonal pyramids that share  an edgeedge with one O(15)Li2FeNiP square pyramid and  an edgeedge with one O(18)LiTiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Ni(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(3), one Fe(2), one Ni(3), and one P(1) atom to form distorted OLi2FeNiP square pyramids that share  an edgeedge with one O(11)LiTiFeP trigonal pyramid and  a faceface with one O(19)Li2FeNiP square pyramid. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Fe(2), one Ni(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded to one Li(4), one Ti(1), one Fe(1), and one P(2) atom to form distorted OLiTiFeP trigonal pyramids that share  a cornercorner with one O(19)Li2FeNiP square pyramid and  an edgeedge with one O(11)LiTiFeP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(4), one Fe(2), one Ni(3), and one P(3) atom to form distorted OLi2FeNiP square pyramids that share  a cornercorner with one O(18)LiTiFeP trigonal pyramid and  a faceface with one O(15)Li2FeNiP square pyramid. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Fe(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(4) atom. is represented by the CIF file [CIF]
data_Li4TiFe2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.505
_cell_length_b   8.603
_cell_length_c   8.603
_cell_angle_alpha   61.396
_cell_angle_beta   61.528
_cell_angle_gamma   61.763
_symmetry_Int_Tables_number   1
_cell_volume   460.653
_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  0.743  0.152  0.362  1.0
  Li  Li1  1  0.297  0.849  0.640  1.0
  Li  Li2  1  0.638  0.297  0.851  1.0
  Li  Li3  1  0.852  0.637  0.301  1.0
  Ti  Ti4  1  0.851  0.845  0.851  1.0
  Fe  Fe5  1  0.012  0.000  0.999  1.0
  Fe  Fe6  1  0.490  0.504  0.501  1.0
  Ni  Ni7  1  0.144  0.148  0.145  1.0
  Ni  Ni8  1  0.359  0.355  0.352  1.0
  Ni  Ni9  1  0.644  0.648  0.650  1.0
  P  P10  1  0.244  0.548  0.961  1.0
  P  P11  1  0.555  0.962  0.247  1.0
  P  P12  1  0.945  0.243  0.540  1.0
  P  P13  1  0.052  0.743  0.448  1.0
  P  P14  1  0.446  0.045  0.751  1.0
  P  P15  1  0.749  0.444  0.045  1.0
  O  O16  1  0.122  0.277  0.498  1.0
  O  O17  1  0.296  0.530  0.116  1.0
  O  O18  1  0.067  0.905  0.261  1.0
  O  O19  1  0.562  0.109  0.294  1.0
  O  O20  1  0.991  0.811  0.616  1.0
  O  O21  1  0.242  0.586  0.451  1.0
  O  O22  1  0.254  0.080  0.902  1.0
  O  O23  1  0.474  0.224  0.583  1.0
  O  O24  1  0.157  0.407  0.009  1.0
  O  O25  1  0.599  0.441  0.241  1.0
  O  O26  1  0.102  0.760  0.905  1.0
  O  O27  1  0.400  0.033  0.169  1.0
  O  O28  1  0.614  0.975  0.826  1.0
  O  O29  1  0.901  0.248  0.073  1.0
  O  O30  1  0.412  0.548  0.768  1.0
  O  O31  1  0.820  0.610  0.984  1.0
  O  O32  1  0.543  0.775  0.417  1.0
  O  O33  1  0.762  0.898  0.102  1.0
  O  O34  1  0.758  0.419  0.549  1.0
  O  O35  1  0.955  0.175  0.401  1.0
  O  O36  1  0.470  0.892  0.691  1.0
  O  O37  1  0.899  0.101  0.750  1.0
  O  O38  1  0.684  0.473  0.894  1.0
  O  O39  1  0.898  0.677  0.480  1.0
[/CIF]
.