The compound described by Ca2Fe3O8 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(3), one O(6), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(4), and one O(5) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(8), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), and one O(7) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(8) atom to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(14), one O(3), one O(5), and one O(7) atom to form distorted edge-sharing FeO6 octahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form distorted edge-sharing FeO6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(16), one O(6), one O(7), and one O(9) atom to form edge-sharing FeO6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), one O(16), one O(3), one O(5), and one O(7) atom to form edge-sharing FeO6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(15), one O(2), one O(4), one O(6), and one O(8) atom to form edge-sharing FeO6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(3), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(4), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(2), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(2), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted OCaFe3 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid,  an edgeedge with one O(12)Ca2Fe2 tetrahedra,  an edgeedge with one O(10)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(14)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(16)Ca2Fe2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Fe(3), one Fe(4), and one Fe(6) atom to form distorted OCaFe3 trigonal pyramids that share  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ca(4), one Fe(2), one Fe(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Ca(3), one Fe(1), one Fe(3), and one Fe(6) atom to form distorted OCaFe3 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(6)CaFe3 trigonal pyramid. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one Fe(3), and one Fe(4) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid, corners with three equivalent O(13)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(4), one Fe(1), and one Fe(2) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(14)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(12)Ca2Fe2 tetrahedra,  an edgeedge with one O(16)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Fe(4), and one Fe(6) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid, corners with three equivalent O(15)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(4), one Fe(1), and one Fe(5) atom to form distorted OCa2Fe2 tetrahedra that share  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(16)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(10)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(14)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Ca(1), one Ca(3), one Fe(1), and one Fe(3) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(9)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Ca(2), one Ca(4), one Fe(2), and one Fe(4) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid, corners with three equivalent O(10)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(12)Ca2Fe2 tetrahedra,  an edgeedge with one O(16)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(3), one Fe(1), and one Fe(6) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(11)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Ca(2), one Ca(4), one Fe(4), and one Fe(5) atom to form distorted OCa2Fe2 trigonal pyramids that share corners with three equivalent O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid,  an edgeedge with one O(10)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(14)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. is represented by the CIF card [CIF]
data_Ca2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   6.125
_cell_length_c   6.312
_cell_angle_alpha   118.951
_cell_angle_beta   106.912
_cell_angle_gamma   90.082
_symmetry_Int_Tables_number   1
_cell_volume   160.361
_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  0.660  0.722  0.444  1.0
  Ca  Ca1  1  0.340  0.278  0.557  1.0
  Fe  Fe2  1  0.500  0.997  0.000  1.0
  Fe  Fe3  1  0.000  0.263  1.000  1.0
  Fe  Fe4  1  0.000  0.737  1.000  1.0
  O  O5  1  0.020  0.402  0.777  1.0
  O  O6  1  0.979  0.625  0.222  1.0
  O  O7  1  0.103  0.890  0.805  1.0
  O  O8  1  0.897  0.086  0.194  1.0
  O  O9  1  0.407  0.315  0.207  1.0
  O  O10  1  0.409  0.893  0.211  1.0
  O  O11  1  0.593  0.109  0.793  1.0
  O  O12  1  0.590  0.684  0.791  1.0
[/CIF]
.
The compound described by Ca2Fe3O8 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(3), one O(6), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(4), and one O(5) atom. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(8), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(16), one O(2), and one O(7) atom. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(8) atom to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(14), one O(3), one O(5), and one O(7) atom to form distorted edge-sharing FeO6 octahedra. In the third Fe site, Fe(3) is bonded to one O(13), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form distorted edge-sharing FeO6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(14), one O(16), one O(6), one O(7), and one O(9) atom to form edge-sharing FeO6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), one O(16), one O(3), one O(5), and one O(7) atom to form edge-sharing FeO6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(15), one O(2), one O(4), one O(6), and one O(8) atom to form edge-sharing FeO6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(3), one Fe(2), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(4), one Fe(3), and one Fe(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Fe(2), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(2), one Fe(3), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Ca(2), one Fe(1), one Fe(2), and one Fe(5) atom to form distorted OCaFe3 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid,  an edgeedge with one O(12)Ca2Fe2 tetrahedra,  an edgeedge with one O(10)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(14)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(16)Ca2Fe2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Fe(3), one Fe(4), and one Fe(6) atom to form distorted OCaFe3 trigonal pyramids that share  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ca(4), one Fe(2), one Fe(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Ca(3), one Fe(1), one Fe(3), and one Fe(6) atom to form distorted OCaFe3 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(6)CaFe3 trigonal pyramid. In the ninth O site, O(9) is bonded to one Ca(1), one Ca(3), one Fe(3), and one Fe(4) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid, corners with three equivalent O(13)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the tenth O site, O(10) is bonded to one Ca(2), one Ca(4), one Fe(1), and one Fe(2) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(14)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(12)Ca2Fe2 tetrahedra,  an edgeedge with one O(16)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Ca(1), one Ca(3), one Fe(4), and one Fe(6) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid, corners with three equivalent O(15)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ca(2), one Ca(4), one Fe(1), and one Fe(5) atom to form distorted OCa2Fe2 tetrahedra that share  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(16)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(10)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(14)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Ca(1), one Ca(3), one Fe(1), and one Fe(3) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(15)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(9)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(11)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(15)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Ca(2), one Ca(4), one Fe(2), and one Fe(4) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(16)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid, corners with three equivalent O(10)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(12)Ca2Fe2 tetrahedra,  an edgeedge with one O(16)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. In the fifteenth O site, O(15) is bonded to one Ca(1), one Ca(3), one Fe(1), and one Fe(6) atom to form distorted OCa2Fe2 trigonal pyramids that share  a cornercorner with one O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(10)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(13)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(5)CaFe3 trigonal pyramid,  a cornercorner with one O(8)CaFe3 trigonal pyramid, corners with three equivalent O(11)Ca2Fe2 trigonal pyramids,  an edgeedge with one O(13)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(9)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(6)CaFe3 trigonal pyramid, and  an edgeedge with one O(8)CaFe3 trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Ca(2), one Ca(4), one Fe(4), and one Fe(5) atom to form distorted OCa2Fe2 trigonal pyramids that share corners with three equivalent O(12)Ca2Fe2 tetrahedra,  a cornercorner with one O(11)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(14)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(9)Ca2Fe2 trigonal pyramid,  a cornercorner with one O(6)CaFe3 trigonal pyramid,  an edgeedge with one O(10)Ca2Fe2 trigonal pyramid,  an edgeedge with one O(14)Ca2Fe2 trigonal pyramid, and  an edgeedge with one O(5)CaFe3 trigonal pyramid. is represented by the CIF card [CIF]
data_Ca2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   6.125
_cell_length_c   6.312
_cell_angle_alpha   118.951
_cell_angle_beta   106.912
_cell_angle_gamma   90.082
_symmetry_Int_Tables_number   1
_cell_volume   160.361
_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  0.660  0.722  0.444  1.0
  Ca  Ca1  1  0.340  0.278  0.557  1.0
  Fe  Fe2  1  0.500  0.997  0.000  1.0
  Fe  Fe3  1  0.000  0.263  1.000  1.0
  Fe  Fe4  1  0.000  0.737  1.000  1.0
  O  O5  1  0.020  0.402  0.777  1.0
  O  O6  1  0.979  0.625  0.222  1.0
  O  O7  1  0.103  0.890  0.805  1.0
  O  O8  1  0.897  0.086  0.194  1.0
  O  O9  1  0.407  0.315  0.207  1.0
  O  O10  1  0.409  0.893  0.211  1.0
  O  O11  1  0.593  0.109  0.793  1.0
  O  O12  1  0.590  0.684  0.791  1.0
[/CIF]
.