The crystal structure described by Ca3TiFe2O8 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(8) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with five equivalent Fe(2)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-26°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(6), one O(7), and two equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), one Ti(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), one Ti(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to three equivalent Ca(3), one Ti(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Ca3Ti(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.571
_cell_length_c   11.337
_cell_angle_alpha   89.960
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.771
_cell_formula_units_Z   2
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  0.968  0.226  0.813  1.0
  Ca  Ca1  1  0.968  0.227  0.187  1.0
  Ca  Ca2  1  0.468  0.774  0.187  1.0
  Ca  Ca3  1  0.468  0.773  0.813  1.0
  Ca  Ca4  1  0.020  0.230  0.500  1.0
  Ca  Ca5  1  0.520  0.770  0.500  1.0
  Ti  Ti6  1  0.496  0.265  0.337  1.0
  Ti  Ti7  1  0.996  0.735  0.663  1.0
  Fe  Fe8  1  0.444  0.313  0.001  1.0
  Fe  Fe9  1  0.944  0.687  0.999  1.0
  Fe  Fe10  1  0.497  0.256  0.671  1.0
  Fe  Fe11  1  0.997  0.744  0.329  1.0
  O  O12  1  0.269  0.976  0.646  1.0
  O  O13  1  0.275  0.982  0.354  1.0
  O  O14  1  0.769  0.024  0.354  1.0
  O  O15  1  0.775  0.018  0.646  1.0
  O  O16  1  0.224  0.482  0.703  1.0
  O  O17  1  0.230  0.471  0.298  1.0
  O  O18  1  0.724  0.518  0.297  1.0
  O  O19  1  0.730  0.529  0.702  1.0
  O  O20  1  0.092  0.369  1.000  1.0
  O  O21  1  0.592  0.631  0.000  1.0
  O  O22  1  0.532  0.174  0.856  1.0
  O  O23  1  0.529  0.174  0.145  1.0
  O  O24  1  0.032  0.826  0.144  1.0
  O  O25  1  0.029  0.826  0.855  1.0
  O  O26  1  0.488  0.339  0.498  1.0
  O  O27  1  0.988  0.661  0.502  1.0
[/CIF]
.
The crystal structure described by Ca3TiFe2O8 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(8) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with five equivalent Fe(2)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-26°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(6), one O(7), and two equivalent O(5) atoms to form FeO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with five equivalent Ti(1)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), one Ti(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), one Ti(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to three equivalent Ca(3), one Ti(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Ca3Ti(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.571
_cell_length_c   11.337
_cell_angle_alpha   89.960
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.771
_cell_formula_units_Z   2
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  0.968  0.226  0.813  1.0
  Ca  Ca1  1  0.968  0.227  0.187  1.0
  Ca  Ca2  1  0.468  0.774  0.187  1.0
  Ca  Ca3  1  0.468  0.773  0.813  1.0
  Ca  Ca4  1  0.020  0.230  0.500  1.0
  Ca  Ca5  1  0.520  0.770  0.500  1.0
  Ti  Ti6  1  0.496  0.265  0.337  1.0
  Ti  Ti7  1  0.996  0.735  0.663  1.0
  Fe  Fe8  1  0.444  0.313  0.001  1.0
  Fe  Fe9  1  0.944  0.687  0.999  1.0
  Fe  Fe10  1  0.497  0.256  0.671  1.0
  Fe  Fe11  1  0.997  0.744  0.329  1.0
  O  O12  1  0.269  0.976  0.646  1.0
  O  O13  1  0.275  0.982  0.354  1.0
  O  O14  1  0.769  0.024  0.354  1.0
  O  O15  1  0.775  0.018  0.646  1.0
  O  O16  1  0.224  0.482  0.703  1.0
  O  O17  1  0.230  0.471  0.298  1.0
  O  O18  1  0.724  0.518  0.297  1.0
  O  O19  1  0.730  0.529  0.702  1.0
  O  O20  1  0.092  0.369  1.000  1.0
  O  O21  1  0.592  0.631  0.000  1.0
  O  O22  1  0.532  0.174  0.856  1.0
  O  O23  1  0.529  0.174  0.145  1.0
  O  O24  1  0.032  0.826  0.144  1.0
  O  O25  1  0.029  0.826  0.855  1.0
  O  O26  1  0.488  0.339  0.498  1.0
  O  O27  1  0.988  0.661  0.502  1.0
[/CIF]
.