The compound described by Li3NiCPO7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Ni(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Ni(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form NiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O5 trigonal bipyramids and corners with three equivalent Ni(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(6) is bonded to one Li(2), one Li(3), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(2)Li2NiC tetrahedra, corners with four equivalent O(7)Li2NiP tetrahedra,  a cornercorner with one O(5)Li2NiP trigonal pyramid, and  an edgeedge with one O(5)Li2NiP trigonal pyramid. In the second O site, O(7) is bonded to one Li(2), one Li(3), one Ni(1), and one P(1) atom to form OLi2NiP tetrahedra that share corners with three equivalent O(5)Li2NiP trigonal pyramids, corners with four equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(2)Li2NiC tetrahedra. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(3), and one C(1) atom. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one C(1) atom to form a mixture of edge and corner-sharing OLi2NiC tetrahedra. In the fifth O site, O(3) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(5) is bonded to one Li(1), one Li(3), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(2)Li2NiC tetrahedra, corners with three equivalent O(7)Li2NiP tetrahedra,  a cornercorner with one O(6)Li2NiP trigonal pyramid, and  an edgeedge with one O(6)Li2NiP trigonal pyramid. is represented by the CIF file [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   9.412
_cell_length_c   9.744
_cell_angle_alpha   63.969
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   521.576
_cell_formula_units_Z   4
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  0.250  0.100  0.317  1.0
  Li  Li1  1  0.250  0.100  0.817  1.0
  Li  Li2  1  0.009  0.278  0.491  1.0
  Li  Li3  1  0.491  0.278  0.991  1.0
  Li  Li4  1  0.752  0.348  0.686  1.0
  Li  Li5  1  0.748  0.348  0.186  1.0
  Li  Li6  1  0.248  0.652  0.314  1.0
  Li  Li7  1  0.252  0.652  0.814  1.0
  Li  Li8  1  0.991  0.722  0.509  1.0
  Li  Li9  1  0.509  0.722  0.009  1.0
  Li  Li10  1  0.750  0.900  0.683  1.0
  Li  Li11  1  0.750  0.900  0.183  1.0
  Ni  Ni12  1  0.491  0.274  0.488  1.0
  Ni  Ni13  1  0.009  0.274  0.988  1.0
  Ni  Ni14  1  0.509  0.726  0.512  1.0
  Ni  Ni15  1  0.991  0.726  0.012  1.0
  P  P16  1  0.248  0.409  0.685  1.0
  P  P17  1  0.252  0.409  0.185  1.0
  P  P18  1  0.752  0.591  0.315  1.0
  P  P19  1  0.748  0.591  0.815  1.0
  C  C20  1  0.740  0.039  0.378  1.0
  C  C21  1  0.760  0.039  0.878  1.0
  C  C22  1  0.260  0.961  0.622  1.0
  C  C23  1  0.240  0.961  0.122  1.0
  O  O24  1  0.749  0.069  0.738  1.0
  O  O25  1  0.751  0.069  0.238  1.0
  O  O26  1  0.265  0.110  0.515  1.0
  O  O27  1  0.740  0.149  0.424  1.0
  O  O28  1  0.235  0.110  0.015  1.0
  O  O29  1  0.760  0.149  0.924  1.0
  O  O30  1  0.054  0.316  0.676  1.0
  O  O31  1  0.441  0.309  0.680  1.0
  O  O32  1  0.059  0.309  0.180  1.0
  O  O33  1  0.446  0.316  0.176  1.0
  O  O34  1  0.741  0.420  0.445  1.0
  O  O35  1  0.256  0.419  0.341  1.0
  O  O36  1  0.759  0.420  0.945  1.0
  O  O37  1  0.244  0.419  0.841  1.0
  O  O38  1  0.744  0.581  0.659  1.0
  O  O39  1  0.259  0.580  0.555  1.0
  O  O40  1  0.756  0.581  0.159  1.0
  O  O41  1  0.241  0.580  0.055  1.0
  O  O42  1  0.946  0.684  0.324  1.0
  O  O43  1  0.559  0.691  0.320  1.0
  O  O44  1  0.941  0.691  0.820  1.0
  O  O45  1  0.554  0.684  0.824  1.0
  O  O46  1  0.260  0.851  0.576  1.0
  O  O47  1  0.735  0.890  0.485  1.0
  O  O48  1  0.240  0.851  0.076  1.0
  O  O49  1  0.765  0.890  0.985  1.0
  O  O50  1  0.251  0.931  0.262  1.0
  O  O51  1  0.249  0.931  0.762  1.0
[/CIF]
.
The compound described by Li3NiCPO7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Ni(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. Ni(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form NiO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(2)O5 trigonal bipyramids and corners with three equivalent Ni(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(6) is bonded to one Li(2), one Li(3), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(2)Li2NiC tetrahedra, corners with four equivalent O(7)Li2NiP tetrahedra,  a cornercorner with one O(5)Li2NiP trigonal pyramid, and  an edgeedge with one O(5)Li2NiP trigonal pyramid. In the second O site, O(7) is bonded to one Li(2), one Li(3), one Ni(1), and one P(1) atom to form OLi2NiP tetrahedra that share corners with three equivalent O(5)Li2NiP trigonal pyramids, corners with four equivalent O(6)Li2NiP trigonal pyramids, and  an edgeedge with one O(2)Li2NiC tetrahedra. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(3), and one C(1) atom. In the fourth O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one C(1) atom to form a mixture of edge and corner-sharing OLi2NiC tetrahedra. In the fifth O site, O(3) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(5) is bonded to one Li(1), one Li(3), one Ni(1), and one P(1) atom to form distorted OLi2NiP trigonal pyramids that share corners with two equivalent O(2)Li2NiC tetrahedra, corners with three equivalent O(7)Li2NiP tetrahedra,  a cornercorner with one O(6)Li2NiP trigonal pyramid, and  an edgeedge with one O(6)Li2NiP trigonal pyramid. is represented by the CIF file [CIF]
data_Li3NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.329
_cell_length_b   9.412
_cell_length_c   9.744
_cell_angle_alpha   63.969
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   521.576
_cell_formula_units_Z   4
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  0.250  0.100  0.317  1.0
  Li  Li1  1  0.250  0.100  0.817  1.0
  Li  Li2  1  0.009  0.278  0.491  1.0
  Li  Li3  1  0.491  0.278  0.991  1.0
  Li  Li4  1  0.752  0.348  0.686  1.0
  Li  Li5  1  0.748  0.348  0.186  1.0
  Li  Li6  1  0.248  0.652  0.314  1.0
  Li  Li7  1  0.252  0.652  0.814  1.0
  Li  Li8  1  0.991  0.722  0.509  1.0
  Li  Li9  1  0.509  0.722  0.009  1.0
  Li  Li10  1  0.750  0.900  0.683  1.0
  Li  Li11  1  0.750  0.900  0.183  1.0
  Ni  Ni12  1  0.491  0.274  0.488  1.0
  Ni  Ni13  1  0.009  0.274  0.988  1.0
  Ni  Ni14  1  0.509  0.726  0.512  1.0
  Ni  Ni15  1  0.991  0.726  0.012  1.0
  P  P16  1  0.248  0.409  0.685  1.0
  P  P17  1  0.252  0.409  0.185  1.0
  P  P18  1  0.752  0.591  0.315  1.0
  P  P19  1  0.748  0.591  0.815  1.0
  C  C20  1  0.740  0.039  0.378  1.0
  C  C21  1  0.760  0.039  0.878  1.0
  C  C22  1  0.260  0.961  0.622  1.0
  C  C23  1  0.240  0.961  0.122  1.0
  O  O24  1  0.749  0.069  0.738  1.0
  O  O25  1  0.751  0.069  0.238  1.0
  O  O26  1  0.265  0.110  0.515  1.0
  O  O27  1  0.740  0.149  0.424  1.0
  O  O28  1  0.235  0.110  0.015  1.0
  O  O29  1  0.760  0.149  0.924  1.0
  O  O30  1  0.054  0.316  0.676  1.0
  O  O31  1  0.441  0.309  0.680  1.0
  O  O32  1  0.059  0.309  0.180  1.0
  O  O33  1  0.446  0.316  0.176  1.0
  O  O34  1  0.741  0.420  0.445  1.0
  O  O35  1  0.256  0.419  0.341  1.0
  O  O36  1  0.759  0.420  0.945  1.0
  O  O37  1  0.244  0.419  0.841  1.0
  O  O38  1  0.744  0.581  0.659  1.0
  O  O39  1  0.259  0.580  0.555  1.0
  O  O40  1  0.756  0.581  0.159  1.0
  O  O41  1  0.241  0.580  0.055  1.0
  O  O42  1  0.946  0.684  0.324  1.0
  O  O43  1  0.559  0.691  0.320  1.0
  O  O44  1  0.941  0.691  0.820  1.0
  O  O45  1  0.554  0.684  0.824  1.0
  O  O46  1  0.260  0.851  0.576  1.0
  O  O47  1  0.735  0.890  0.485  1.0
  O  O48  1  0.240  0.851  0.076  1.0
  O  O49  1  0.765  0.890  0.985  1.0
  O  O50  1  0.251  0.931  0.262  1.0
  O  O51  1  0.249  0.931  0.762  1.0
[/CIF]
.