The structure described by Ti3Fe2Te(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 Fe(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 Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) 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,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Te(1)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. 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 Fe(1)O6 octahedra, and  a cornercorner with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. 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 Fe(1)O6 octahedra, and  a cornercorner with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. Te(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. 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 Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(2) and one Te(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Fe(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 Fe(1), one P(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(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_Ti3Fe2Te(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.647
_cell_length_b   8.647
_cell_length_c   8.647
_cell_angle_alpha   61.301
_cell_angle_beta   61.301
_cell_angle_gamma   61.301
_symmetry_Int_Tables_number   1
_cell_volume   470.585
_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  0.645  0.645  0.645  1.0
  Ti  Ti2  1  0.357  0.357  0.357  1.0
  Fe  Fe3  1  0.996  0.996  0.996  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Te  Te5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.743  0.462  0.043  1.0
  P  P7  1  0.462  0.043  0.743  1.0
  P  P8  1  0.043  0.743  0.462  1.0
  P  P9  1  0.951  0.253  0.554  1.0
  P  P10  1  0.554  0.951  0.253  1.0
  P  P11  1  0.253  0.554  0.951  1.0
  O  O12  1  0.889  0.672  0.509  1.0
  O  O13  1  0.672  0.509  0.889  1.0
  O  O14  1  0.937  0.093  0.744  1.0
  O  O15  1  0.509  0.889  0.672  1.0
  O  O16  1  0.977  0.185  0.403  1.0
  O  O17  1  0.758  0.410  0.569  1.0
  O  O18  1  0.744  0.937  0.093  1.0
  O  O19  1  0.569  0.758  0.410  1.0
  O  O20  1  0.817  0.613  0.001  1.0
  O  O21  1  0.410  0.569  0.758  1.0
  O  O22  1  0.898  0.264  0.052  1.0
  O  O23  1  0.613  0.001  0.817  1.0
  O  O24  1  0.403  0.977  0.185  1.0
  O  O25  1  0.093  0.744  0.937  1.0
  O  O26  1  0.589  0.446  0.238  1.0
  O  O27  1  0.185  0.403  0.977  1.0
  O  O28  1  0.446  0.238  0.589  1.0
  O  O29  1  0.264  0.052  0.898  1.0
  O  O30  1  0.238  0.589  0.446  1.0
  O  O31  1  0.001  0.817  0.613  1.0
  O  O32  1  0.502  0.114  0.313  1.0
  O  O33  1  0.052  0.898  0.264  1.0
  O  O34  1  0.313  0.502  0.114  1.0
  O  O35  1  0.114  0.313  0.502  1.0
[/CIF]
.
The structure described by Ti3Fe2Te(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 Fe(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 Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) 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,  a faceface with one Ti(1)O6 octahedra, and  a faceface with one Te(1)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. 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 Fe(1)O6 octahedra, and  a cornercorner with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. 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 Fe(1)O6 octahedra, and  a cornercorner with one Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-48°. Te(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted TeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. 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 Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(2) and one Te(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one Fe(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 Fe(1), one P(1), and one Te(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(3), one Fe(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_Ti3Fe2Te(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.647
_cell_length_b   8.647
_cell_length_c   8.647
_cell_angle_alpha   61.301
_cell_angle_beta   61.301
_cell_angle_gamma   61.301
_symmetry_Int_Tables_number   1
_cell_volume   470.585
_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  0.645  0.645  0.645  1.0
  Ti  Ti2  1  0.357  0.357  0.357  1.0
  Fe  Fe3  1  0.996  0.996  0.996  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Te  Te5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.743  0.462  0.043  1.0
  P  P7  1  0.462  0.043  0.743  1.0
  P  P8  1  0.043  0.743  0.462  1.0
  P  P9  1  0.951  0.253  0.554  1.0
  P  P10  1  0.554  0.951  0.253  1.0
  P  P11  1  0.253  0.554  0.951  1.0
  O  O12  1  0.889  0.672  0.509  1.0
  O  O13  1  0.672  0.509  0.889  1.0
  O  O14  1  0.937  0.093  0.744  1.0
  O  O15  1  0.509  0.889  0.672  1.0
  O  O16  1  0.977  0.185  0.403  1.0
  O  O17  1  0.758  0.410  0.569  1.0
  O  O18  1  0.744  0.937  0.093  1.0
  O  O19  1  0.569  0.758  0.410  1.0
  O  O20  1  0.817  0.613  0.001  1.0
  O  O21  1  0.410  0.569  0.758  1.0
  O  O22  1  0.898  0.264  0.052  1.0
  O  O23  1  0.613  0.001  0.817  1.0
  O  O24  1  0.403  0.977  0.185  1.0
  O  O25  1  0.093  0.744  0.937  1.0
  O  O26  1  0.589  0.446  0.238  1.0
  O  O27  1  0.185  0.403  0.977  1.0
  O  O28  1  0.446  0.238  0.589  1.0
  O  O29  1  0.264  0.052  0.898  1.0
  O  O30  1  0.238  0.589  0.446  1.0
  O  O31  1  0.001  0.817  0.613  1.0
  O  O32  1  0.502  0.114  0.313  1.0
  O  O33  1  0.052  0.898  0.264  1.0
  O  O34  1  0.313  0.502  0.114  1.0
  O  O35  1  0.114  0.313  0.502  1.0
[/CIF]
.