The crystal structure described by CaTiFe5O8 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CaO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O5 square pyramids,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  a faceface with one Fe(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-86°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid,  a faceface with one Ca(1)O6 octahedra, and  a faceface with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-51°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid, corners with two equivalent Fe(5)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  a faceface with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O5 square pyramids,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-92°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Ti(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom to form distorted OTiFe4 trigonal bipyramids that share  a cornercorner with one O(5)CaFe4 trigonal bipyramid, corners with two equivalent O(7)TiFe4 trigonal bipyramids,  an edgeedge with one O(5)CaFe4 trigonal bipyramid, and  an edgeedge with one O(7)TiFe4 trigonal bipyramid. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OCaFe4 trigonal bipyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ti(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the seventh O site, O(7) is bonded to one Ti(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OTiFe4 trigonal bipyramids that share  a cornercorner with one O(5)CaFe4 trigonal bipyramid, corners with two equivalent O(2)TiFe4 trigonal bipyramids,  an edgeedge with one O(5)CaFe4 trigonal bipyramid, and  an edgeedge with one O(2)TiFe4 trigonal bipyramid. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ti(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_CaTiFe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.080
_cell_length_b   6.200
_cell_length_c   6.346
_cell_angle_alpha   82.796
_cell_angle_beta   59.001
_cell_angle_gamma   110.257
_symmetry_Int_Tables_number   1
_cell_volume   178.142
_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
  Ca  Ca0  1  0.692  0.485  0.751  1.0
  Ti  Ti1  1  0.489  0.965  0.517  1.0
  Fe  Fe2  1  0.199  0.976  0.250  1.0
  Fe  Fe3  1  0.936  0.006  0.923  1.0
  Fe  Fe4  1  0.475  0.491  0.460  1.0
  Fe  Fe5  1  0.984  0.497  0.974  1.0
  Fe  Fe6  1  0.176  0.470  0.281  1.0
  O  O7  1  0.937  0.652  0.263  1.0
  O  O8  1  0.917  0.174  0.244  1.0
  O  O9  1  0.410  0.161  0.720  1.0
  O  O10  1  0.486  0.312  0.190  1.0
  O  O11  1  0.025  0.341  0.692  1.0
  O  O12  1  0.071  0.830  0.659  1.0
  O  O13  1  0.497  0.811  0.229  1.0
  O  O14  1  0.456  0.703  0.723  1.0
[/CIF]
.
The crystal structure described by CaTiFe5O8 crystallizes in the triclinic P1 space group. Ca(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CaO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O5 square pyramids,  a cornercorner with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  a faceface with one Fe(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(7), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with three equivalent Ca(1)O6 octahedra, corners with three equivalent Fe(5)O5 trigonal bipyramids,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-86°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid,  a faceface with one Ca(1)O6 octahedra, and  a faceface with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-51°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Fe(2)O5 square pyramid, corners with two equivalent Fe(5)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O5 square pyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  a faceface with one Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(2)O5 square pyramids,  an edgeedge with one Ca(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-92°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Ti(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom to form distorted OTiFe4 trigonal bipyramids that share  a cornercorner with one O(5)CaFe4 trigonal bipyramid, corners with two equivalent O(7)TiFe4 trigonal bipyramids,  an edgeedge with one O(5)CaFe4 trigonal bipyramid, and  an edgeedge with one O(7)TiFe4 trigonal bipyramid. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OCaFe4 trigonal bipyramids. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ti(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the seventh O site, O(7) is bonded to one Ti(1), one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OTiFe4 trigonal bipyramids that share  a cornercorner with one O(5)CaFe4 trigonal bipyramid, corners with two equivalent O(2)TiFe4 trigonal bipyramids,  an edgeedge with one O(5)CaFe4 trigonal bipyramid, and  an edgeedge with one O(2)TiFe4 trigonal bipyramid. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ti(1), one Fe(3), and one Fe(4) atom. is represented by the CIF card [CIF]
data_CaTiFe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.080
_cell_length_b   6.200
_cell_length_c   6.346
_cell_angle_alpha   82.796
_cell_angle_beta   59.001
_cell_angle_gamma   110.257
_symmetry_Int_Tables_number   1
_cell_volume   178.142
_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
  Ca  Ca0  1  0.692  0.485  0.751  1.0
  Ti  Ti1  1  0.489  0.965  0.517  1.0
  Fe  Fe2  1  0.199  0.976  0.250  1.0
  Fe  Fe3  1  0.936  0.006  0.923  1.0
  Fe  Fe4  1  0.475  0.491  0.460  1.0
  Fe  Fe5  1  0.984  0.497  0.974  1.0
  Fe  Fe6  1  0.176  0.470  0.281  1.0
  O  O7  1  0.937  0.652  0.263  1.0
  O  O8  1  0.917  0.174  0.244  1.0
  O  O9  1  0.410  0.161  0.720  1.0
  O  O10  1  0.486  0.312  0.190  1.0
  O  O11  1  0.025  0.341  0.692  1.0
  O  O12  1  0.071  0.830  0.659  1.0
  O  O13  1  0.497  0.811  0.229  1.0
  O  O14  1  0.456  0.703  0.723  1.0
[/CIF]
.