The material described by NbMn2Ni3(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)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 three equivalent O(2) 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 second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(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 21-53°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(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 29-49°. There are eight 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(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Mn2NbNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.662
_cell_length_b   8.662
_cell_length_c   8.662
_cell_angle_alpha   60.372
_cell_angle_beta   60.372
_cell_angle_gamma   60.372
_symmetry_Int_Tables_number   1
_cell_volume   463.473
_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
  Mn  Mn0  1  0.994  0.994  0.994  1.0
  Mn  Mn1  1  0.499  0.499  0.499  1.0
  Nb  Nb2  1  0.144  0.144  0.144  1.0
  Ni  Ni3  1  0.855  0.855  0.855  1.0
  Ni  Ni4  1  0.643  0.643  0.643  1.0
  Ni  Ni5  1  0.356  0.356  0.356  1.0
  P  P6  1  0.550  0.953  0.253  1.0
  P  P7  1  0.253  0.550  0.953  1.0
  P  P8  1  0.953  0.253  0.550  1.0
  P  P9  1  0.045  0.744  0.460  1.0
  P  P10  1  0.744  0.460  0.045  1.0
  P  P11  1  0.460  0.045  0.744  1.0
  O  O12  1  0.490  0.891  0.686  1.0
  O  O13  1  0.891  0.686  0.490  1.0
  O  O14  1  0.739  0.937  0.090  1.0
  O  O15  1  0.686  0.490  0.891  1.0
  O  O16  1  0.385  0.009  0.183  1.0
  O  O17  1  0.552  0.760  0.408  1.0
  O  O18  1  0.090  0.739  0.937  1.0
  O  O19  1  0.408  0.552  0.760  1.0
  O  O20  1  0.009  0.810  0.611  1.0
  O  O21  1  0.760  0.408  0.552  1.0
  O  O22  1  0.068  0.909  0.261  1.0
  O  O23  1  0.810  0.611  0.009  1.0
  O  O24  1  0.183  0.385  0.009  1.0
  O  O25  1  0.937  0.090  0.739  1.0
  O  O26  1  0.242  0.588  0.441  1.0
  O  O27  1  0.009  0.183  0.385  1.0
  O  O28  1  0.588  0.441  0.242  1.0
  O  O29  1  0.909  0.261  0.068  1.0
  O  O30  1  0.441  0.242  0.588  1.0
  O  O31  1  0.611  0.009  0.810  1.0
  O  O32  1  0.317  0.510  0.107  1.0
  O  O33  1  0.261  0.068  0.909  1.0
  O  O34  1  0.107  0.317  0.510  1.0
  O  O35  1  0.510  0.107  0.317  1.0
[/CIF]
.
The material described by NbMn2Ni3(PO4)6 crystallizes in the trigonal R3 space group. Nb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)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 three equivalent O(2) 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 second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(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 21-53°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Mn(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 29-49°. There are eight 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(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Nb(1), one Mn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Mn2NbNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.662
_cell_length_b   8.662
_cell_length_c   8.662
_cell_angle_alpha   60.372
_cell_angle_beta   60.372
_cell_angle_gamma   60.372
_symmetry_Int_Tables_number   1
_cell_volume   463.473
_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
  Mn  Mn0  1  0.994  0.994  0.994  1.0
  Mn  Mn1  1  0.499  0.499  0.499  1.0
  Nb  Nb2  1  0.144  0.144  0.144  1.0
  Ni  Ni3  1  0.855  0.855  0.855  1.0
  Ni  Ni4  1  0.643  0.643  0.643  1.0
  Ni  Ni5  1  0.356  0.356  0.356  1.0
  P  P6  1  0.550  0.953  0.253  1.0
  P  P7  1  0.253  0.550  0.953  1.0
  P  P8  1  0.953  0.253  0.550  1.0
  P  P9  1  0.045  0.744  0.460  1.0
  P  P10  1  0.744  0.460  0.045  1.0
  P  P11  1  0.460  0.045  0.744  1.0
  O  O12  1  0.490  0.891  0.686  1.0
  O  O13  1  0.891  0.686  0.490  1.0
  O  O14  1  0.739  0.937  0.090  1.0
  O  O15  1  0.686  0.490  0.891  1.0
  O  O16  1  0.385  0.009  0.183  1.0
  O  O17  1  0.552  0.760  0.408  1.0
  O  O18  1  0.090  0.739  0.937  1.0
  O  O19  1  0.408  0.552  0.760  1.0
  O  O20  1  0.009  0.810  0.611  1.0
  O  O21  1  0.760  0.408  0.552  1.0
  O  O22  1  0.068  0.909  0.261  1.0
  O  O23  1  0.810  0.611  0.009  1.0
  O  O24  1  0.183  0.385  0.009  1.0
  O  O25  1  0.937  0.090  0.739  1.0
  O  O26  1  0.242  0.588  0.441  1.0
  O  O27  1  0.009  0.183  0.385  1.0
  O  O28  1  0.588  0.441  0.242  1.0
  O  O29  1  0.909  0.261  0.068  1.0
  O  O30  1  0.441  0.242  0.588  1.0
  O  O31  1  0.611  0.009  0.810  1.0
  O  O32  1  0.317  0.510  0.107  1.0
  O  O33  1  0.261  0.068  0.909  1.0
  O  O34  1  0.107  0.317  0.510  1.0
  O  O35  1  0.510  0.107  0.317  1.0
[/CIF]
.