The material described by Fe3Ni2Sn(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) 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 Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Sn(1)O6 octahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. Sn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-51°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(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 Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(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 Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Sn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Fe3Ni2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.539
_cell_length_b   8.539
_cell_length_c   8.539
_cell_angle_alpha   60.905
_cell_angle_beta   60.905
_cell_angle_gamma   60.905
_symmetry_Int_Tables_number   1
_cell_volume   449.246
_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
  Fe  Fe0  1  0.145  0.145  0.145  1.0
  Fe  Fe1  1  0.354  0.354  0.354  1.0
  Fe  Fe2  1  0.644  0.644  0.644  1.0
  Ni  Ni3  1  0.003  0.003  0.003  1.0
  Ni  Ni4  1  0.499  0.499  0.499  1.0
  Sn  Sn5  1  0.856  0.856  0.856  1.0
  P  P6  1  0.748  0.449  0.049  1.0
  P  P7  1  0.049  0.748  0.449  1.0
  P  P8  1  0.449  0.049  0.748  1.0
  P  P9  1  0.255  0.542  0.953  1.0
  P  P10  1  0.542  0.953  0.255  1.0
  P  P11  1  0.953  0.255  0.542  1.0
  O  O12  1  0.107  0.323  0.503  1.0
  O  O13  1  0.323  0.503  0.107  1.0
  O  O14  1  0.063  0.908  0.253  1.0
  O  O15  1  0.503  0.107  0.323  1.0
  O  O16  1  0.015  0.817  0.603  1.0
  O  O17  1  0.247  0.591  0.434  1.0
  O  O18  1  0.253  0.063  0.908  1.0
  O  O19  1  0.434  0.247  0.591  1.0
  O  O20  1  0.181  0.391  0.994  1.0
  O  O21  1  0.591  0.434  0.247  1.0
  O  O22  1  0.095  0.744  0.940  1.0
  O  O23  1  0.391  0.994  0.181  1.0
  O  O24  1  0.603  0.015  0.817  1.0
  O  O25  1  0.908  0.253  0.063  1.0
  O  O26  1  0.409  0.560  0.753  1.0
  O  O27  1  0.817  0.603  0.015  1.0
  O  O28  1  0.560  0.753  0.409  1.0
  O  O29  1  0.744  0.940  0.095  1.0
  O  O30  1  0.753  0.409  0.560  1.0
  O  O31  1  0.994  0.181  0.391  1.0
  O  O32  1  0.497  0.890  0.683  1.0
  O  O33  1  0.940  0.095  0.744  1.0
  O  O34  1  0.683  0.497  0.890  1.0
  O  O35  1  0.890  0.683  0.497  1.0
[/CIF]
.
The material described by Fe3Ni2Sn(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) 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 Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Sn(1)O6 octahedra. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. Sn(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted SnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-51°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(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 Sn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(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 Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Sn(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Fe3Ni2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.539
_cell_length_b   8.539
_cell_length_c   8.539
_cell_angle_alpha   60.905
_cell_angle_beta   60.905
_cell_angle_gamma   60.905
_symmetry_Int_Tables_number   1
_cell_volume   449.246
_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
  Fe  Fe0  1  0.145  0.145  0.145  1.0
  Fe  Fe1  1  0.354  0.354  0.354  1.0
  Fe  Fe2  1  0.644  0.644  0.644  1.0
  Ni  Ni3  1  0.003  0.003  0.003  1.0
  Ni  Ni4  1  0.499  0.499  0.499  1.0
  Sn  Sn5  1  0.856  0.856  0.856  1.0
  P  P6  1  0.748  0.449  0.049  1.0
  P  P7  1  0.049  0.748  0.449  1.0
  P  P8  1  0.449  0.049  0.748  1.0
  P  P9  1  0.255  0.542  0.953  1.0
  P  P10  1  0.542  0.953  0.255  1.0
  P  P11  1  0.953  0.255  0.542  1.0
  O  O12  1  0.107  0.323  0.503  1.0
  O  O13  1  0.323  0.503  0.107  1.0
  O  O14  1  0.063  0.908  0.253  1.0
  O  O15  1  0.503  0.107  0.323  1.0
  O  O16  1  0.015  0.817  0.603  1.0
  O  O17  1  0.247  0.591  0.434  1.0
  O  O18  1  0.253  0.063  0.908  1.0
  O  O19  1  0.434  0.247  0.591  1.0
  O  O20  1  0.181  0.391  0.994  1.0
  O  O21  1  0.591  0.434  0.247  1.0
  O  O22  1  0.095  0.744  0.940  1.0
  O  O23  1  0.391  0.994  0.181  1.0
  O  O24  1  0.603  0.015  0.817  1.0
  O  O25  1  0.908  0.253  0.063  1.0
  O  O26  1  0.409  0.560  0.753  1.0
  O  O27  1  0.817  0.603  0.015  1.0
  O  O28  1  0.560  0.753  0.409  1.0
  O  O29  1  0.744  0.940  0.095  1.0
  O  O30  1  0.753  0.409  0.560  1.0
  O  O31  1  0.994  0.181  0.391  1.0
  O  O32  1  0.497  0.890  0.683  1.0
  O  O33  1  0.940  0.095  0.744  1.0
  O  O34  1  0.683  0.497  0.890  1.0
  O  O35  1  0.890  0.683  0.497  1.0
[/CIF]
.