The material structure described by MgFe3Ni2Sb(PO4)6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MgO6 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 three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(5) atoms. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form 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 Mg(1)O6 octahedra, and  a faceface with one Sb(1)O6 pentagonal pyramid. 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. Sb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted SbO6 pentagonal pyramids 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 Mg(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 Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 24-51°. 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 Mg(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 Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 13-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(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 Sb(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 distorted T-shaped geometry to one Mg(1), 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 Sb(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 card [CIF]
data_MgFe3Ni2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.690
_cell_length_b   8.690
_cell_length_c   8.690
_cell_angle_alpha   60.561
_cell_angle_beta   60.562
_cell_angle_gamma   60.561
_symmetry_Int_Tables_number   1
_cell_volume   469.953
_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
  Mg  Mg0  1  0.124  0.124  0.124  1.0
  Fe  Fe1  1  0.246  0.246  0.246  1.0
  Fe  Fe2  1  0.363  0.363  0.363  1.0
  Fe  Fe3  1  0.643  0.643  0.643  1.0
  Ni  Ni4  1  0.994  0.994  0.994  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Sb  Sb6  1  0.846  0.846  0.846  1.0
  P  P7  1  0.045  0.744  0.441  1.0
  P  P8  1  0.441  0.045  0.744  1.0
  P  P9  1  0.744  0.441  0.045  1.0
  P  P10  1  0.251  0.545  0.940  1.0
  P  P11  1  0.545  0.940  0.251  1.0
  P  P12  1  0.940  0.251  0.545  1.0
  O  O13  1  0.107  0.309  0.495  1.0
  O  O14  1  0.309  0.495  0.107  1.0
  O  O15  1  0.048  0.893  0.246  1.0
  O  O16  1  0.495  0.107  0.309  1.0
  O  O17  1  0.014  0.829  0.579  1.0
  O  O18  1  0.244  0.592  0.431  1.0
  O  O19  1  0.246  0.048  0.893  1.0
  O  O20  1  0.431  0.244  0.592  1.0
  O  O21  1  0.191  0.380  0.993  1.0
  O  O22  1  0.592  0.431  0.244  1.0
  O  O23  1  0.088  0.739  0.933  1.0
  O  O24  1  0.380  0.993  0.191  1.0
  O  O25  1  0.579  0.014  0.829  1.0
  O  O26  1  0.893  0.246  0.048  1.0
  O  O27  1  0.406  0.565  0.747  1.0
  O  O28  1  0.829  0.579  0.014  1.0
  O  O29  1  0.565  0.747  0.406  1.0
  O  O30  1  0.739  0.933  0.088  1.0
  O  O31  1  0.747  0.406  0.565  1.0
  O  O32  1  0.993  0.191  0.380  1.0
  O  O33  1  0.515  0.893  0.660  1.0
  O  O34  1  0.933  0.088  0.739  1.0
  O  O35  1  0.660  0.515  0.893  1.0
  O  O36  1  0.893  0.660  0.515  1.0
[/CIF]
.
The material structure described by MgFe3Ni2Sb(PO4)6 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MgO6 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 three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(5) atoms. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form 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 Mg(1)O6 octahedra, and  a faceface with one Sb(1)O6 pentagonal pyramid. 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. Sb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted SbO6 pentagonal pyramids 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 Mg(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 Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 24-51°. 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 Mg(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 Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 13-50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(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 Sb(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 distorted T-shaped geometry to one Mg(1), 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 Sb(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 card [CIF]
data_MgFe3Ni2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.690
_cell_length_b   8.690
_cell_length_c   8.690
_cell_angle_alpha   60.561
_cell_angle_beta   60.562
_cell_angle_gamma   60.561
_symmetry_Int_Tables_number   1
_cell_volume   469.953
_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
  Mg  Mg0  1  0.124  0.124  0.124  1.0
  Fe  Fe1  1  0.246  0.246  0.246  1.0
  Fe  Fe2  1  0.363  0.363  0.363  1.0
  Fe  Fe3  1  0.643  0.643  0.643  1.0
  Ni  Ni4  1  0.994  0.994  0.994  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Sb  Sb6  1  0.846  0.846  0.846  1.0
  P  P7  1  0.045  0.744  0.441  1.0
  P  P8  1  0.441  0.045  0.744  1.0
  P  P9  1  0.744  0.441  0.045  1.0
  P  P10  1  0.251  0.545  0.940  1.0
  P  P11  1  0.545  0.940  0.251  1.0
  P  P12  1  0.940  0.251  0.545  1.0
  O  O13  1  0.107  0.309  0.495  1.0
  O  O14  1  0.309  0.495  0.107  1.0
  O  O15  1  0.048  0.893  0.246  1.0
  O  O16  1  0.495  0.107  0.309  1.0
  O  O17  1  0.014  0.829  0.579  1.0
  O  O18  1  0.244  0.592  0.431  1.0
  O  O19  1  0.246  0.048  0.893  1.0
  O  O20  1  0.431  0.244  0.592  1.0
  O  O21  1  0.191  0.380  0.993  1.0
  O  O22  1  0.592  0.431  0.244  1.0
  O  O23  1  0.088  0.739  0.933  1.0
  O  O24  1  0.380  0.993  0.191  1.0
  O  O25  1  0.579  0.014  0.829  1.0
  O  O26  1  0.893  0.246  0.048  1.0
  O  O27  1  0.406  0.565  0.747  1.0
  O  O28  1  0.829  0.579  0.014  1.0
  O  O29  1  0.565  0.747  0.406  1.0
  O  O30  1  0.739  0.933  0.088  1.0
  O  O31  1  0.747  0.406  0.565  1.0
  O  O32  1  0.993  0.191  0.380  1.0
  O  O33  1  0.515  0.893  0.660  1.0
  O  O34  1  0.933  0.088  0.739  1.0
  O  O35  1  0.660  0.515  0.893  1.0
  O  O36  1  0.893  0.660  0.515  1.0
[/CIF]
.