The crystal structure described by Ti3Fe2Cu(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 Cu(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. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted CuO6 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 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-50°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-52°. 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(2) 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(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(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(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(2) 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(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Fe2Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.530
_cell_length_b   8.530
_cell_length_c   8.530
_cell_angle_alpha   61.188
_cell_angle_beta   61.188
_cell_angle_gamma   61.188
_symmetry_Int_Tables_number   1
_cell_volume   450.556
_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  0.858  0.858  0.858  1.0
  Ti  Ti1  1  0.645  0.645  0.645  1.0
  Ti  Ti2  1  0.355  0.355  0.355  1.0
  Fe  Fe3  1  0.004  0.004  0.004  1.0
  Fe  Fe4  1  0.501  0.501  0.501  1.0
  Cu  Cu5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.954  0.248  0.543  1.0
  P  P7  1  0.543  0.954  0.248  1.0
  P  P8  1  0.749  0.457  0.044  1.0
  P  P9  1  0.457  0.044  0.749  1.0
  P  P10  1  0.044  0.749  0.457  1.0
  P  P11  1  0.248  0.543  0.954  1.0
  O  O12  1  0.886  0.673  0.513  1.0
  O  O13  1  0.673  0.513  0.886  1.0
  O  O14  1  0.942  0.090  0.742  1.0
  O  O15  1  0.513  0.886  0.673  1.0
  O  O16  1  0.982  0.186  0.392  1.0
  O  O17  1  0.759  0.411  0.568  1.0
  O  O18  1  0.742  0.942  0.090  1.0
  O  O19  1  0.568  0.759  0.411  1.0
  O  O20  1  0.815  0.620  0.998  1.0
  O  O21  1  0.411  0.568  0.759  1.0
  O  O22  1  0.903  0.264  0.051  1.0
  O  O23  1  0.620  0.998  0.815  1.0
  O  O24  1  0.392  0.982  0.186  1.0
  O  O25  1  0.090  0.742  0.942  1.0
  O  O26  1  0.587  0.448  0.239  1.0
  O  O27  1  0.186  0.392  0.982  1.0
  O  O28  1  0.448  0.239  0.587  1.0
  O  O29  1  0.264  0.051  0.903  1.0
  O  O30  1  0.239  0.587  0.448  1.0
  O  O31  1  0.998  0.815  0.620  1.0
  O  O32  1  0.496  0.120  0.312  1.0
  O  O33  1  0.051  0.903  0.264  1.0
  O  O34  1  0.312  0.496  0.120  1.0
  O  O35  1  0.120  0.312  0.496  1.0
[/CIF]
.
The crystal structure described by Ti3Fe2Cu(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 Cu(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. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted CuO6 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 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-50°. 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 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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-52°. 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(2) 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(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(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(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(2) 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(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Fe2Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.530
_cell_length_b   8.530
_cell_length_c   8.530
_cell_angle_alpha   61.188
_cell_angle_beta   61.188
_cell_angle_gamma   61.188
_symmetry_Int_Tables_number   1
_cell_volume   450.556
_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  0.858  0.858  0.858  1.0
  Ti  Ti1  1  0.645  0.645  0.645  1.0
  Ti  Ti2  1  0.355  0.355  0.355  1.0
  Fe  Fe3  1  0.004  0.004  0.004  1.0
  Fe  Fe4  1  0.501  0.501  0.501  1.0
  Cu  Cu5  1  0.145  0.145  0.145  1.0
  P  P6  1  0.954  0.248  0.543  1.0
  P  P7  1  0.543  0.954  0.248  1.0
  P  P8  1  0.749  0.457  0.044  1.0
  P  P9  1  0.457  0.044  0.749  1.0
  P  P10  1  0.044  0.749  0.457  1.0
  P  P11  1  0.248  0.543  0.954  1.0
  O  O12  1  0.886  0.673  0.513  1.0
  O  O13  1  0.673  0.513  0.886  1.0
  O  O14  1  0.942  0.090  0.742  1.0
  O  O15  1  0.513  0.886  0.673  1.0
  O  O16  1  0.982  0.186  0.392  1.0
  O  O17  1  0.759  0.411  0.568  1.0
  O  O18  1  0.742  0.942  0.090  1.0
  O  O19  1  0.568  0.759  0.411  1.0
  O  O20  1  0.815  0.620  0.998  1.0
  O  O21  1  0.411  0.568  0.759  1.0
  O  O22  1  0.903  0.264  0.051  1.0
  O  O23  1  0.620  0.998  0.815  1.0
  O  O24  1  0.392  0.982  0.186  1.0
  O  O25  1  0.090  0.742  0.942  1.0
  O  O26  1  0.587  0.448  0.239  1.0
  O  O27  1  0.186  0.392  0.982  1.0
  O  O28  1  0.448  0.239  0.587  1.0
  O  O29  1  0.264  0.051  0.903  1.0
  O  O30  1  0.239  0.587  0.448  1.0
  O  O31  1  0.998  0.815  0.620  1.0
  O  O32  1  0.496  0.120  0.312  1.0
  O  O33  1  0.051  0.903  0.264  1.0
  O  O34  1  0.312  0.496  0.120  1.0
  O  O35  1  0.120  0.312  0.496  1.0
[/CIF]
.