data_Ca2Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42
_cell_length_b   8.42
_cell_length_c   8.42
_cell_angle_alpha   55.91
_cell_angle_beta   140.51
_cell_angle_gamma   142.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Fe2O5
_chemical_formula_sum   'Ca4 Fe4 O10'
_cell_volume   231.91
_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  0.85  0.01  0.01  1.0
  Ca  Ca1  1  0.59  0.84  0.74  1.0
  Ca  Ca2  1  0.85  0.84  0.74  1.0
  Ca  Ca3  1  0.59  0.01  0.01  1.0
  Fe  Fe4  1  0.0  0.0  0.42  1.0
  Fe  Fe5  1  0.0  0.85  0.68  1.0
  Fe  Fe6  1  0.72  0.45  0.96  1.0
  Fe  Fe7  1  0.72  0.4  0.23  1.0
  O  O8  1  0.23  0.44  0.05  1.0
  O  O9  1  0.21  0.4  0.32  1.0
  O  O10  1  0.23  0.4  0.32  1.0
  O  O11  1  0.77  0.29  0.32  1.0
  O  O12  1  0.79  0.42  0.8  1.0
  O  O13  1  0.65  0.43  0.53  1.0
  O  O14  1  0.91  0.43  0.53  1.0
  O  O15  1  0.54  0.42  0.8  1.0
  O  O16  1  0.72  0.17  0.44  1.0
  O  O17  1  0.72  0.68  0.17  1.0

data_Ca2Fe2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.69
_cell_length_c   8.42
_cell_angle_alpha   109.74
_cell_angle_beta   108.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Fe2O5
_chemical_formula_sum   'Ca4 Fe4 O10'
_cell_volume   231.91
_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  0.16  0.26  0.01  1.0
  Ca  Ca1  1  0.16  0.26  0.27  1.0
  Ca  Ca2  1  0.99  0.99  0.58  1.0
  Ca  Ca3  1  0.99  0.99  0.83  1.0
  Fe  Fe4  1  0.0  0.58  0.58  1.0
  Fe  Fe5  1  0.15  0.32  0.47  1.0
  Fe  Fe6  1  0.55  0.04  0.31  1.0
  Fe  Fe7  1  0.6  0.77  0.1  1.0
  O  O8  1  0.32  0.83  0.87  1.0
  O  O9  1  0.56  0.95  0.73  1.0
  O  O10  1  0.57  0.47  0.7  1.0
  O  O11  1  0.57  0.47  0.95  1.0
  O  O12  1  0.58  0.2  0.32  1.0
  O  O13  1  0.58  0.2  0.57  1.0
  O  O14  1  0.6  0.68  0.49  1.0
  O  O15  1  0.6  0.68  0.51  1.0
  O  O16  1  0.71  0.68  0.16  1.0
  O  O17  1  0.83  0.56  0.12  1.0

Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O
Ca Ca Ca Ca Fe Fe Fe Fe O O O O O O O O O O 0 1 o - - 0 3 o o o 0 17 o - o 0 8 + o o 2 5 + o o 3 5 o - - 3 12 o o - 3 6 o o - 3 4 + o o 3 10 + o o 3 9 + o o 4 10 o o o 4 9 o o o 4 5 o - o 4 17 - - o 6 15 o o o 7 11 o o o 7 14 o o o 7 17 o o o 8 12 - o - 8 10 o o o 8 9 o o o 8 17 o o o 9 10 o o o 11 16 o o o 11 14 o o o 12 13 o o o 14 16 o o o 
Ca2Fe2O5 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted bent 150 degrees geometry to one Ca(2), one Fe(1), one O(1), and one O(10) atom. The Ca(1)-Ca(2) bond length is 1.73 Å. The Ca(1)-Fe(1) bond length is 2.60 Å. The Ca(1)-O(1) bond length is 2.23 Å. The Ca(1)-O(10) bond length is 2.04 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), one O(10), one O(7), one O(8), and one O(9) atom. The Ca(2)-Ca(3) bond length is 2.14 Å. The Ca(2)-O(10) bond length is 2.62 Å. The Ca(2)-O(7) bond length is 2.84 Å. The Ca(2)-O(8) bond length is 2.93 Å. The Ca(2)-O(9) bond length is 2.68 Å. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to one Ca(2), one Fe(2), one O(8), and one O(9) atom. The Ca(3)-Fe(2) bond length is 1.65 Å. The Ca(3)-O(8) bond length is 2.21 Å. The Ca(3)-O(9) bond length is 2.84 Å. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one O(2), and one O(5) atom. The Ca(4)-Fe(1) bond length is 2.37 Å. The Ca(4)-Fe(2) bond length is 2.57 Å. The Ca(4)-O(2) bond length is 2.52 Å. The Ca(4)-O(5) bond length is 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(4), one Fe(2), one O(10), one O(2), and one O(3) atom. The Fe(1)-Fe(2) bond length is 1.83 Å. The Fe(1)-O(10) bond length is 2.45 Å. The Fe(1)-O(2) bond length is 2.23 Å. The Fe(1)-O(3) bond length is 2.22 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(4), one Fe(1), one O(5), and one O(6) atom. The Fe(2)-O(5) bond length is 2.37 Å. The Fe(2)-O(6) bond length is 2.38 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to one O(5) and one O(8) atom. The Fe(3)-O(5) bond length is 2.07 Å. The Fe(3)-O(8) bond length is 0.94 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one O(10), one O(4), and one O(7) atom. The Fe(4)-O(10) bond length is 2.15 Å. The Fe(4)-O(4) bond length is 0.94 Å. The Fe(4)-O(7) bond length is 1.76 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Ca(4), one Fe(1), and one O(3) atom. The O(2)-O(3) bond length is 0.17 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Fe(1) and one O(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Fe(4) and one O(9) atom. The O(4)-O(9) bond length is 1.02 Å. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ca(4), one Fe(2), one Fe(3), and one O(6) atom. The O(5)-O(6) bond length is 1.51 Å. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Fe(2) and one O(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Fe(4), and one O(9) atom. The O(7)-O(9) bond length is 1.58 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ca(2), one Ca(3), and one Fe(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one O(4), and one O(7) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Fe(1), and one Fe(4) atom.