The material described by TiPO4 crystallizes in the trigonal R-3c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Ti(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-50°. There are two 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 Ti(2), and one P(1) atom. is represented by the CIF card [CIF]
data_TiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.507
_cell_length_b   8.507
_cell_length_c   8.507
_cell_angle_alpha   61.711
_cell_angle_beta   61.711
_cell_angle_gamma   61.711
_symmetry_Int_Tables_number   1
_cell_volume   452.067
_cell_formula_units_Z   6
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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.857  0.857  0.857  1.0
  Ti  Ti3  1  0.643  0.643  0.643  1.0
  Ti  Ti4  1  0.357  0.357  0.357  1.0
  Ti  Ti5  1  0.143  0.143  0.143  1.0
  P  P6  1  0.750  0.456  0.044  1.0
  P  P7  1  0.456  0.044  0.750  1.0
  P  P8  1  0.044  0.750  0.456  1.0
  P  P9  1  0.956  0.250  0.544  1.0
  P  P10  1  0.544  0.956  0.250  1.0
  P  P11  1  0.250  0.544  0.956  1.0
  O  O12  1  0.888  0.679  0.498  1.0
  O  O13  1  0.679  0.498  0.888  1.0
  O  O14  1  0.941  0.094  0.742  1.0
  O  O15  1  0.498  0.888  0.679  1.0
  O  O16  1  0.998  0.179  0.388  1.0
  O  O17  1  0.758  0.406  0.559  1.0
  O  O18  1  0.742  0.941  0.094  1.0
  O  O19  1  0.559  0.758  0.406  1.0
  O  O20  1  0.821  0.612  0.002  1.0
  O  O21  1  0.406  0.559  0.758  1.0
  O  O22  1  0.906  0.258  0.059  1.0
  O  O23  1  0.612  0.002  0.821  1.0
  O  O24  1  0.388  0.998  0.179  1.0
  O  O25  1  0.094  0.742  0.941  1.0
  O  O26  1  0.594  0.441  0.242  1.0
  O  O27  1  0.179  0.388  0.998  1.0
  O  O28  1  0.441  0.242  0.594  1.0
  O  O29  1  0.258  0.059  0.906  1.0
  O  O30  1  0.242  0.594  0.441  1.0
  O  O31  1  0.002  0.821  0.612  1.0
  O  O32  1  0.502  0.112  0.321  1.0
  O  O33  1  0.059  0.906  0.258  1.0
  O  O34  1  0.321  0.502  0.112  1.0
  O  O35  1  0.112  0.321  0.502  1.0
[/CIF]
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The material described by TiPO4 crystallizes in the trigonal R-3c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and faces with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and  a faceface with one Ti(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-50°. There are two 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 Ti(2), and one P(1) atom. is represented by the CIF card [CIF]
data_TiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.507
_cell_length_b   8.507
_cell_length_c   8.507
_cell_angle_alpha   61.711
_cell_angle_beta   61.711
_cell_angle_gamma   61.711
_symmetry_Int_Tables_number   1
_cell_volume   452.067
_cell_formula_units_Z   6
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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.857  0.857  0.857  1.0
  Ti  Ti3  1  0.643  0.643  0.643  1.0
  Ti  Ti4  1  0.357  0.357  0.357  1.0
  Ti  Ti5  1  0.143  0.143  0.143  1.0
  P  P6  1  0.750  0.456  0.044  1.0
  P  P7  1  0.456  0.044  0.750  1.0
  P  P8  1  0.044  0.750  0.456  1.0
  P  P9  1  0.956  0.250  0.544  1.0
  P  P10  1  0.544  0.956  0.250  1.0
  P  P11  1  0.250  0.544  0.956  1.0
  O  O12  1  0.888  0.679  0.498  1.0
  O  O13  1  0.679  0.498  0.888  1.0
  O  O14  1  0.941  0.094  0.742  1.0
  O  O15  1  0.498  0.888  0.679  1.0
  O  O16  1  0.998  0.179  0.388  1.0
  O  O17  1  0.758  0.406  0.559  1.0
  O  O18  1  0.742  0.941  0.094  1.0
  O  O19  1  0.559  0.758  0.406  1.0
  O  O20  1  0.821  0.612  0.002  1.0
  O  O21  1  0.406  0.559  0.758  1.0
  O  O22  1  0.906  0.258  0.059  1.0
  O  O23  1  0.612  0.002  0.821  1.0
  O  O24  1  0.388  0.998  0.179  1.0
  O  O25  1  0.094  0.742  0.941  1.0
  O  O26  1  0.594  0.441  0.242  1.0
  O  O27  1  0.179  0.388  0.998  1.0
  O  O28  1  0.441  0.242  0.594  1.0
  O  O29  1  0.258  0.059  0.906  1.0
  O  O30  1  0.242  0.594  0.441  1.0
  O  O31  1  0.002  0.821  0.612  1.0
  O  O32  1  0.502  0.112  0.321  1.0
  O  O33  1  0.059  0.906  0.258  1.0
  O  O34  1  0.321  0.502  0.112  1.0
  O  O35  1  0.112  0.321  0.502  1.0
[/CIF]
.