The crystal structure described by Li7Mn3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form MnO6 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(4) 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Mn(2), and one P(2) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Mn(3), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the eighth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li7Mn3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   8.807
_cell_angle_alpha   60.833
_cell_angle_beta   60.833
_cell_angle_gamma   60.833
_symmetry_Int_Tables_number   1
_cell_volume   492.128
_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
  Li  Li0  1  0.649  0.235  0.818  1.0
  Li  Li1  1  0.235  0.818  0.649  1.0
  Li  Li2  1  0.225  0.398  0.722  1.0
  Li  Li3  1  0.016  0.016  0.016  1.0
  Li  Li4  1  0.818  0.649  0.235  1.0
  Li  Li5  1  0.722  0.225  0.398  1.0
  Li  Li6  1  0.398  0.722  0.225  1.0
  Mn  Mn7  1  0.850  0.850  0.850  1.0
  Mn  Mn8  1  0.353  0.353  0.353  1.0
  Mn  Mn9  1  0.646  0.646  0.646  1.0
  Fe  Fe10  1  0.147  0.147  0.147  1.0
  P  P11  1  0.245  0.542  0.962  1.0
  P  P12  1  0.962  0.245  0.542  1.0
  P  P13  1  0.542  0.962  0.245  1.0
  P  P14  1  0.448  0.050  0.749  1.0
  P  P15  1  0.050  0.749  0.448  1.0
  P  P16  1  0.749  0.448  0.050  1.0
  O  O17  1  0.127  0.288  0.509  1.0
  O  O18  1  0.509  0.127  0.288  1.0
  O  O19  1  0.288  0.509  0.127  1.0
  O  O20  1  0.078  0.723  0.947  1.0
  O  O21  1  0.401  0.567  0.776  1.0
  O  O22  1  0.201  0.379  0.985  1.0
  O  O23  1  0.947  0.078  0.723  1.0
  O  O24  1  0.776  0.401  0.567  1.0
  O  O25  1  0.567  0.776  0.401  1.0
  O  O26  1  0.609  0.032  0.792  1.0
  O  O27  1  0.256  0.097  0.900  1.0
  O  O28  1  0.032  0.792  0.609  1.0
  O  O29  1  0.985  0.201  0.379  1.0
  O  O30  1  0.723  0.947  0.078  1.0
  O  O31  1  0.379  0.985  0.201  1.0
  O  O32  1  0.444  0.230  0.575  1.0
  O  O33  1  0.230  0.575  0.444  1.0
  O  O34  1  0.097  0.900  0.256  1.0
  O  O35  1  0.792  0.609  0.032  1.0
  O  O36  1  0.575  0.444  0.230  1.0
  O  O37  1  0.900  0.256  0.097  1.0
  O  O38  1  0.718  0.474  0.883  1.0
  O  O39  1  0.474  0.883  0.718  1.0
  O  O40  1  0.883  0.718  0.474  1.0
[/CIF]
.
The crystal structure described by Li7Mn3Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form MnO6 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(4) 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-42°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Mn(2), and one P(2) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Mn(3), and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the eighth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li7Mn3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   8.807
_cell_angle_alpha   60.833
_cell_angle_beta   60.833
_cell_angle_gamma   60.833
_symmetry_Int_Tables_number   1
_cell_volume   492.128
_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
  Li  Li0  1  0.649  0.235  0.818  1.0
  Li  Li1  1  0.235  0.818  0.649  1.0
  Li  Li2  1  0.225  0.398  0.722  1.0
  Li  Li3  1  0.016  0.016  0.016  1.0
  Li  Li4  1  0.818  0.649  0.235  1.0
  Li  Li5  1  0.722  0.225  0.398  1.0
  Li  Li6  1  0.398  0.722  0.225  1.0
  Mn  Mn7  1  0.850  0.850  0.850  1.0
  Mn  Mn8  1  0.353  0.353  0.353  1.0
  Mn  Mn9  1  0.646  0.646  0.646  1.0
  Fe  Fe10  1  0.147  0.147  0.147  1.0
  P  P11  1  0.245  0.542  0.962  1.0
  P  P12  1  0.962  0.245  0.542  1.0
  P  P13  1  0.542  0.962  0.245  1.0
  P  P14  1  0.448  0.050  0.749  1.0
  P  P15  1  0.050  0.749  0.448  1.0
  P  P16  1  0.749  0.448  0.050  1.0
  O  O17  1  0.127  0.288  0.509  1.0
  O  O18  1  0.509  0.127  0.288  1.0
  O  O19  1  0.288  0.509  0.127  1.0
  O  O20  1  0.078  0.723  0.947  1.0
  O  O21  1  0.401  0.567  0.776  1.0
  O  O22  1  0.201  0.379  0.985  1.0
  O  O23  1  0.947  0.078  0.723  1.0
  O  O24  1  0.776  0.401  0.567  1.0
  O  O25  1  0.567  0.776  0.401  1.0
  O  O26  1  0.609  0.032  0.792  1.0
  O  O27  1  0.256  0.097  0.900  1.0
  O  O28  1  0.032  0.792  0.609  1.0
  O  O29  1  0.985  0.201  0.379  1.0
  O  O30  1  0.723  0.947  0.078  1.0
  O  O31  1  0.379  0.985  0.201  1.0
  O  O32  1  0.444  0.230  0.575  1.0
  O  O33  1  0.230  0.575  0.444  1.0
  O  O34  1  0.097  0.900  0.256  1.0
  O  O35  1  0.792  0.609  0.032  1.0
  O  O36  1  0.575  0.444  0.230  1.0
  O  O37  1  0.900  0.256  0.097  1.0
  O  O38  1  0.718  0.474  0.883  1.0
  O  O39  1  0.474  0.883  0.718  1.0
  O  O40  1  0.883  0.718  0.474  1.0
[/CIF]
.