The material structure described by V5Fe(PO4)6 crystallizes in the trigonal R3 space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second V site, V(2) 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 third V site, V(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. In the fourth V site, V(4) 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 and corners with three equivalent P(2)O4 tetrahedra. In the fifth V site, V(5) 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. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form FeO6 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 V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. 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(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Fe(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 V(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF file [CIF]
data_V5Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.578
_cell_length_b   8.578
_cell_length_c   8.578
_cell_angle_alpha   60.367
_cell_angle_beta   60.367
_cell_angle_gamma   60.367
_symmetry_Int_Tables_number   1
_cell_volume   450.067
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.644  0.644  0.644  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.856  0.856  0.856  1.0
  V  V4  1  0.356  0.356  0.356  1.0
  Fe  Fe5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.957  0.250  0.543  1.0
  P  P7  1  0.543  0.957  0.250  1.0
  P  P8  1  0.250  0.543  0.957  1.0
  P  P9  1  0.750  0.456  0.043  1.0
  P  P10  1  0.456  0.043  0.750  1.0
  P  P11  1  0.043  0.750  0.456  1.0
  O  O12  1  0.505  0.116  0.312  1.0
  O  O13  1  0.312  0.505  0.116  1.0
  O  O14  1  0.116  0.312  0.505  1.0
  O  O15  1  0.940  0.088  0.741  1.0
  O  O16  1  0.992  0.189  0.387  1.0
  O  O17  1  0.761  0.414  0.562  1.0
  O  O18  1  0.741  0.940  0.088  1.0
  O  O19  1  0.562  0.761  0.414  1.0
  O  O20  1  0.810  0.616  0.005  1.0
  O  O21  1  0.414  0.562  0.761  1.0
  O  O22  1  0.911  0.261  0.057  1.0
  O  O23  1  0.616  0.005  0.810  1.0
  O  O24  1  0.387  0.992  0.189  1.0
  O  O25  1  0.088  0.741  0.940  1.0
  O  O26  1  0.586  0.440  0.239  1.0
  O  O27  1  0.189  0.387  0.992  1.0
  O  O28  1  0.440  0.239  0.586  1.0
  O  O29  1  0.261  0.057  0.911  1.0
  O  O30  1  0.239  0.586  0.440  1.0
  O  O31  1  0.005  0.810  0.616  1.0
  O  O32  1  0.057  0.911  0.261  1.0
  O  O33  1  0.885  0.683  0.499  1.0
  O  O34  1  0.683  0.499  0.885  1.0
  O  O35  1  0.499  0.885  0.683  1.0
[/CIF]
.
The material structure described by V5Fe(PO4)6 crystallizes in the trigonal R3 space group. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second V site, V(2) 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 third V site, V(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. In the fourth V site, V(4) 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 and corners with three equivalent P(2)O4 tetrahedra. In the fifth V site, V(5) 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. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form FeO6 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 V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. 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(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(5)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(1), one Fe(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 V(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF file [CIF]
data_V5Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.578
_cell_length_b   8.578
_cell_length_c   8.578
_cell_angle_alpha   60.367
_cell_angle_beta   60.367
_cell_angle_gamma   60.367
_symmetry_Int_Tables_number   1
_cell_volume   450.067
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.644  0.644  0.644  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.856  0.856  0.856  1.0
  V  V4  1  0.356  0.356  0.356  1.0
  Fe  Fe5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.957  0.250  0.543  1.0
  P  P7  1  0.543  0.957  0.250  1.0
  P  P8  1  0.250  0.543  0.957  1.0
  P  P9  1  0.750  0.456  0.043  1.0
  P  P10  1  0.456  0.043  0.750  1.0
  P  P11  1  0.043  0.750  0.456  1.0
  O  O12  1  0.505  0.116  0.312  1.0
  O  O13  1  0.312  0.505  0.116  1.0
  O  O14  1  0.116  0.312  0.505  1.0
  O  O15  1  0.940  0.088  0.741  1.0
  O  O16  1  0.992  0.189  0.387  1.0
  O  O17  1  0.761  0.414  0.562  1.0
  O  O18  1  0.741  0.940  0.088  1.0
  O  O19  1  0.562  0.761  0.414  1.0
  O  O20  1  0.810  0.616  0.005  1.0
  O  O21  1  0.414  0.562  0.761  1.0
  O  O22  1  0.911  0.261  0.057  1.0
  O  O23  1  0.616  0.005  0.810  1.0
  O  O24  1  0.387  0.992  0.189  1.0
  O  O25  1  0.088  0.741  0.940  1.0
  O  O26  1  0.586  0.440  0.239  1.0
  O  O27  1  0.189  0.387  0.992  1.0
  O  O28  1  0.440  0.239  0.586  1.0
  O  O29  1  0.261  0.057  0.911  1.0
  O  O30  1  0.239  0.586  0.440  1.0
  O  O31  1  0.005  0.810  0.616  1.0
  O  O32  1  0.057  0.911  0.261  1.0
  O  O33  1  0.885  0.683  0.499  1.0
  O  O34  1  0.683  0.499  0.885  1.0
  O  O35  1  0.499  0.885  0.683  1.0
[/CIF]
.