The material described by Li7MnNi3(PO4)6 crystallizes in the trigonal R3 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(7), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(8), and two equivalent O(6) atoms. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)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 26-45°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)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 30-43°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the second O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(2) atom. In the third O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the eighth O site, O(6) is bonded to two equivalent Li(3), one Mn(1), and one P(2) atom to form distorted edge-sharing OLi2MnP trigonal pyramids. is represented by the CIF file [CIF]
data_Li7MnNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.742
_cell_length_b   8.742
_cell_length_c   8.742
_cell_angle_alpha   60.186
_cell_angle_beta   60.186
_cell_angle_gamma   60.186
_symmetry_Int_Tables_number   1
_cell_volume   474.457
_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  0.722  0.327  0.149  1.0
  Li  Li1  1  0.149  0.722  0.327  1.0
  Li  Li2  1  0.327  0.149  0.722  1.0
  Li  Li3  1  0.484  0.484  0.484  1.0
  Li  Li4  1  0.721  0.890  0.235  1.0
  Li  Li5  1  0.890  0.235  0.721  1.0
  Li  Li6  1  0.235  0.721  0.890  1.0
  Mn  Mn7  1  0.854  0.854  0.854  1.0
  Ni  Ni8  1  0.351  0.351  0.351  1.0
  Ni  Ni9  1  0.145  0.145  0.145  1.0
  Ni  Ni10  1  0.642  0.642  0.642  1.0
  P  P11  1  0.469  0.740  0.043  1.0
  P  P12  1  0.740  0.043  0.469  1.0
  P  P13  1  0.043  0.469  0.740  1.0
  P  P14  1  0.958  0.546  0.239  1.0
  P  P15  1  0.239  0.958  0.546  1.0
  P  P16  1  0.546  0.239  0.958  1.0
  O  O17  1  0.278  0.896  0.085  1.0
  O  O18  1  0.469  0.563  0.221  1.0
  O  O19  1  0.639  0.780  0.006  1.0
  O  O20  1  0.710  0.879  0.479  1.0
  O  O21  1  0.896  0.085  0.278  1.0
  O  O22  1  0.563  0.221  0.469  1.0
  O  O23  1  0.879  0.479  0.710  1.0
  O  O24  1  0.221  0.469  0.563  1.0
  O  O25  1  0.981  0.377  0.212  1.0
  O  O26  1  0.962  0.726  0.055  1.0
  O  O27  1  0.479  0.710  0.879  1.0
  O  O28  1  0.212  0.981  0.377  1.0
  O  O29  1  0.780  0.006  0.639  1.0
  O  O30  1  0.531  0.277  0.120  1.0
  O  O31  1  0.085  0.278  0.896  1.0
  O  O32  1  0.006  0.639  0.780  1.0
  O  O33  1  0.764  0.602  0.385  1.0
  O  O34  1  0.120  0.531  0.277  1.0
  O  O35  1  0.385  0.764  0.602  1.0
  O  O36  1  0.055  0.962  0.726  1.0
  O  O37  1  0.277  0.120  0.531  1.0
  O  O38  1  0.377  0.212  0.981  1.0
  O  O39  1  0.602  0.385  0.764  1.0
  O  O40  1  0.726  0.055  0.962  1.0
[/CIF]
.
The material described by Li7MnNi3(PO4)6 crystallizes in the trigonal R3 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(7), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(8), and two equivalent O(6) atoms. Mn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)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 26-45°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)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 30-43°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the second O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(2) atom. In the third O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ni(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the eighth O site, O(6) is bonded to two equivalent Li(3), one Mn(1), and one P(2) atom to form distorted edge-sharing OLi2MnP trigonal pyramids. is represented by the CIF file [CIF]
data_Li7MnNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.742
_cell_length_b   8.742
_cell_length_c   8.742
_cell_angle_alpha   60.186
_cell_angle_beta   60.186
_cell_angle_gamma   60.186
_symmetry_Int_Tables_number   1
_cell_volume   474.457
_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  0.722  0.327  0.149  1.0
  Li  Li1  1  0.149  0.722  0.327  1.0
  Li  Li2  1  0.327  0.149  0.722  1.0
  Li  Li3  1  0.484  0.484  0.484  1.0
  Li  Li4  1  0.721  0.890  0.235  1.0
  Li  Li5  1  0.890  0.235  0.721  1.0
  Li  Li6  1  0.235  0.721  0.890  1.0
  Mn  Mn7  1  0.854  0.854  0.854  1.0
  Ni  Ni8  1  0.351  0.351  0.351  1.0
  Ni  Ni9  1  0.145  0.145  0.145  1.0
  Ni  Ni10  1  0.642  0.642  0.642  1.0
  P  P11  1  0.469  0.740  0.043  1.0
  P  P12  1  0.740  0.043  0.469  1.0
  P  P13  1  0.043  0.469  0.740  1.0
  P  P14  1  0.958  0.546  0.239  1.0
  P  P15  1  0.239  0.958  0.546  1.0
  P  P16  1  0.546  0.239  0.958  1.0
  O  O17  1  0.278  0.896  0.085  1.0
  O  O18  1  0.469  0.563  0.221  1.0
  O  O19  1  0.639  0.780  0.006  1.0
  O  O20  1  0.710  0.879  0.479  1.0
  O  O21  1  0.896  0.085  0.278  1.0
  O  O22  1  0.563  0.221  0.469  1.0
  O  O23  1  0.879  0.479  0.710  1.0
  O  O24  1  0.221  0.469  0.563  1.0
  O  O25  1  0.981  0.377  0.212  1.0
  O  O26  1  0.962  0.726  0.055  1.0
  O  O27  1  0.479  0.710  0.879  1.0
  O  O28  1  0.212  0.981  0.377  1.0
  O  O29  1  0.780  0.006  0.639  1.0
  O  O30  1  0.531  0.277  0.120  1.0
  O  O31  1  0.085  0.278  0.896  1.0
  O  O32  1  0.006  0.639  0.780  1.0
  O  O33  1  0.764  0.602  0.385  1.0
  O  O34  1  0.120  0.531  0.277  1.0
  O  O35  1  0.385  0.764  0.602  1.0
  O  O36  1  0.055  0.962  0.726  1.0
  O  O37  1  0.277  0.120  0.531  1.0
  O  O38  1  0.377  0.212  0.981  1.0
  O  O39  1  0.602  0.385  0.764  1.0
  O  O40  1  0.726  0.055  0.962  1.0
[/CIF]
.