The material described by Ti3Mn2Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Mn(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) 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 Mn(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the second P site, P(2) 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. is represented by the CIF card [CIF]
data_Ti3Mn2Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.660
_cell_length_b   8.660
_cell_length_c   8.660
_cell_angle_alpha   60.198
_cell_angle_beta   60.198
_cell_angle_gamma   60.198
_symmetry_Int_Tables_number   1
_cell_volume   461.292
_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
  Ti  Ti0  1  0.856  0.856  0.856  1.0
  Ti  Ti1  1  0.646  0.646  0.646  1.0
  Ti  Ti2  1  0.353  0.353  0.353  1.0
  Mn  Mn3  1  0.004  0.004  0.004  1.0
  Mn  Mn4  1  0.501  0.501  0.501  1.0
  Fe  Fe5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.747  0.458  0.044  1.0
  P  P7  1  0.458  0.044  0.747  1.0
  P  P8  1  0.044  0.747  0.458  1.0
  P  P9  1  0.953  0.248  0.545  1.0
  P  P10  1  0.545  0.953  0.248  1.0
  P  P11  1  0.248  0.545  0.953  1.0
  O  O12  1  0.885  0.676  0.513  1.0
  O  O13  1  0.676  0.513  0.885  1.0
  O  O14  1  0.939  0.088  0.741  1.0
  O  O15  1  0.513  0.885  0.676  1.0
  O  O16  1  0.983  0.190  0.393  1.0
  O  O17  1  0.761  0.414  0.569  1.0
  O  O18  1  0.741  0.939  0.088  1.0
  O  O19  1  0.569  0.761  0.414  1.0
  O  O20  1  0.810  0.621  0.998  1.0
  O  O21  1  0.414  0.569  0.761  1.0
  O  O22  1  0.904  0.268  0.053  1.0
  O  O23  1  0.621  0.998  0.810  1.0
  O  O24  1  0.393  0.983  0.190  1.0
  O  O25  1  0.088  0.741  0.939  1.0
  O  O26  1  0.582  0.448  0.236  1.0
  O  O27  1  0.190  0.393  0.983  1.0
  O  O28  1  0.448  0.236  0.582  1.0
  O  O29  1  0.268  0.053  0.904  1.0
  O  O30  1  0.236  0.582  0.448  1.0
  O  O31  1  0.998  0.810  0.621  1.0
  O  O32  1  0.498  0.119  0.309  1.0
  O  O33  1  0.053  0.904  0.268  1.0
  O  O34  1  0.309  0.498  0.119  1.0
  O  O35  1  0.119  0.309  0.498  1.0
[/CIF]
.
The material described by Ti3Mn2Fe(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Mn(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. Fe(1) is bonded to three equivalent O(3) and three equivalent O(6) 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 Mn(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the second P site, P(2) 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. is represented by the CIF card [CIF]
data_Ti3Mn2Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.660
_cell_length_b   8.660
_cell_length_c   8.660
_cell_angle_alpha   60.198
_cell_angle_beta   60.198
_cell_angle_gamma   60.198
_symmetry_Int_Tables_number   1
_cell_volume   461.292
_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
  Ti  Ti0  1  0.856  0.856  0.856  1.0
  Ti  Ti1  1  0.646  0.646  0.646  1.0
  Ti  Ti2  1  0.353  0.353  0.353  1.0
  Mn  Mn3  1  0.004  0.004  0.004  1.0
  Mn  Mn4  1  0.501  0.501  0.501  1.0
  Fe  Fe5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.747  0.458  0.044  1.0
  P  P7  1  0.458  0.044  0.747  1.0
  P  P8  1  0.044  0.747  0.458  1.0
  P  P9  1  0.953  0.248  0.545  1.0
  P  P10  1  0.545  0.953  0.248  1.0
  P  P11  1  0.248  0.545  0.953  1.0
  O  O12  1  0.885  0.676  0.513  1.0
  O  O13  1  0.676  0.513  0.885  1.0
  O  O14  1  0.939  0.088  0.741  1.0
  O  O15  1  0.513  0.885  0.676  1.0
  O  O16  1  0.983  0.190  0.393  1.0
  O  O17  1  0.761  0.414  0.569  1.0
  O  O18  1  0.741  0.939  0.088  1.0
  O  O19  1  0.569  0.761  0.414  1.0
  O  O20  1  0.810  0.621  0.998  1.0
  O  O21  1  0.414  0.569  0.761  1.0
  O  O22  1  0.904  0.268  0.053  1.0
  O  O23  1  0.621  0.998  0.810  1.0
  O  O24  1  0.393  0.983  0.190  1.0
  O  O25  1  0.088  0.741  0.939  1.0
  O  O26  1  0.582  0.448  0.236  1.0
  O  O27  1  0.190  0.393  0.983  1.0
  O  O28  1  0.448  0.236  0.582  1.0
  O  O29  1  0.268  0.053  0.904  1.0
  O  O30  1  0.236  0.582  0.448  1.0
  O  O31  1  0.998  0.810  0.621  1.0
  O  O32  1  0.498  0.119  0.309  1.0
  O  O33  1  0.053  0.904  0.268  1.0
  O  O34  1  0.309  0.498  0.119  1.0
  O  O35  1  0.119  0.309  0.498  1.0
[/CIF]
.