The crystal structure described by V3NiCu2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Cu(1)O6 octahedra. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Ni(1) is bonded to three equivalent O(3) and three equivalent O(6) 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 Cu(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one V(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(4) and three equivalent O(7) atoms. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3Cu2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.577
_cell_length_b   8.577
_cell_length_c   8.577
_cell_angle_alpha   60.262
_cell_angle_beta   60.262
_cell_angle_gamma   60.262
_symmetry_Int_Tables_number   1
_cell_volume   448.859
_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
  V  V0  1  0.643  0.643  0.643  1.0
  V  V1  1  0.859  0.859  0.859  1.0
  V  V2  1  0.357  0.357  0.357  1.0
  Cu  Cu3  1  0.003  0.003  0.003  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.142  0.142  0.142  1.0
  P  P6  1  0.540  0.959  0.248  1.0
  P  P7  1  0.248  0.540  0.959  1.0
  P  P8  1  0.959  0.248  0.540  1.0
  P  P9  1  0.040  0.751  0.458  1.0
  P  P10  1  0.751  0.458  0.040  1.0
  P  P11  1  0.458  0.040  0.751  1.0
  O  O12  1  0.306  0.505  0.122  1.0
  O  O13  1  0.122  0.306  0.505  1.0
  O  O14  1  0.505  0.122  0.306  1.0
  O  O15  1  0.739  0.940  0.085  1.0
  O  O16  1  0.384  0.982  0.199  1.0
  O  O17  1  0.571  0.763  0.418  1.0
  O  O18  1  0.085  0.739  0.940  1.0
  O  O19  1  0.418  0.571  0.763  1.0
  O  O20  1  0.003  0.807  0.623  1.0
  O  O21  1  0.763  0.418  0.571  1.0
  O  O22  1  0.047  0.910  0.268  1.0
  O  O23  1  0.807  0.623  0.003  1.0
  O  O24  1  0.199  0.384  0.982  1.0
  O  O25  1  0.940  0.085  0.739  1.0
  O  O26  1  0.232  0.580  0.447  1.0
  O  O27  1  0.982  0.199  0.384  1.0
  O  O28  1  0.580  0.447  0.232  1.0
  O  O29  1  0.910  0.268  0.047  1.0
  O  O30  1  0.447  0.232  0.580  1.0
  O  O31  1  0.623  0.003  0.807  1.0
  O  O32  1  0.268  0.047  0.910  1.0
  O  O33  1  0.513  0.875  0.683  1.0
  O  O34  1  0.875  0.683  0.513  1.0
  O  O35  1  0.683  0.513  0.875  1.0
[/CIF]
.
The crystal structure described by V3NiCu2(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second V site, V(2) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Cu(1)O6 octahedra. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Ni(1) is bonded to three equivalent O(3) and three equivalent O(6) 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 Cu(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one V(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a distorted hexagonal planar geometry to three equivalent O(4) and three equivalent O(7) atoms. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. 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 V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Cu(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(3), one Cu(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V3Cu2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.577
_cell_length_b   8.577
_cell_length_c   8.577
_cell_angle_alpha   60.262
_cell_angle_beta   60.262
_cell_angle_gamma   60.262
_symmetry_Int_Tables_number   1
_cell_volume   448.859
_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
  V  V0  1  0.643  0.643  0.643  1.0
  V  V1  1  0.859  0.859  0.859  1.0
  V  V2  1  0.357  0.357  0.357  1.0
  Cu  Cu3  1  0.003  0.003  0.003  1.0
  Cu  Cu4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.142  0.142  0.142  1.0
  P  P6  1  0.540  0.959  0.248  1.0
  P  P7  1  0.248  0.540  0.959  1.0
  P  P8  1  0.959  0.248  0.540  1.0
  P  P9  1  0.040  0.751  0.458  1.0
  P  P10  1  0.751  0.458  0.040  1.0
  P  P11  1  0.458  0.040  0.751  1.0
  O  O12  1  0.306  0.505  0.122  1.0
  O  O13  1  0.122  0.306  0.505  1.0
  O  O14  1  0.505  0.122  0.306  1.0
  O  O15  1  0.739  0.940  0.085  1.0
  O  O16  1  0.384  0.982  0.199  1.0
  O  O17  1  0.571  0.763  0.418  1.0
  O  O18  1  0.085  0.739  0.940  1.0
  O  O19  1  0.418  0.571  0.763  1.0
  O  O20  1  0.003  0.807  0.623  1.0
  O  O21  1  0.763  0.418  0.571  1.0
  O  O22  1  0.047  0.910  0.268  1.0
  O  O23  1  0.807  0.623  0.003  1.0
  O  O24  1  0.199  0.384  0.982  1.0
  O  O25  1  0.940  0.085  0.739  1.0
  O  O26  1  0.232  0.580  0.447  1.0
  O  O27  1  0.982  0.199  0.384  1.0
  O  O28  1  0.580  0.447  0.232  1.0
  O  O29  1  0.910  0.268  0.047  1.0
  O  O30  1  0.447  0.232  0.580  1.0
  O  O31  1  0.623  0.003  0.807  1.0
  O  O32  1  0.268  0.047  0.910  1.0
  O  O33  1  0.513  0.875  0.683  1.0
  O  O34  1  0.875  0.683  0.513  1.0
  O  O35  1  0.683  0.513  0.875  1.0
[/CIF]
.