The material described by Ca2FeP2(H2O3)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1); one O(4); one O(5,6); one O(7); one O(9,10); and two equivalent O(11,12) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2); one O(3); one O(5,6); one O(8); one O(9,10); and two equivalent O(11,12) atoms. Fe(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 FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11,12); one O(5,6); one O(7); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second P site, P(2) is bonded to one O(11,12); one O(5,6); one O(8); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(5,6) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5,6) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one O(9,10) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one O(9,10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) and one O(9,10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) and one O(9,10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(11,12) and one O(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(11,12) and one O(4) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ca(1), one Fe(1), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Ca(2), one Fe(1), one H(1), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(2), one Fe(1), one H(5), and one H(7) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one Fe(1), one H(6), and one H(8) atom. In the fifth O site, O(5,6) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one P(1), and one H(1) atom. In the sixth O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the seventh O site, O(8) is bonded in a 3-coordinate geometry to one Ca(2), one Fe(1), and one P(2) atom. In the eighth O site, O(9,10) is bonded in a distorted water-like geometry to one Ca(1), one P(1), one H(3), and one H(5) atom. In the ninth O site, O(11,12) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one P(1), and one H(7) atom. is represented by the CIF file [CIF]
data_Ca2FeP2(H2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   6.482
_cell_length_c   6.910
_cell_angle_alpha   70.575
_cell_angle_beta   78.200
_cell_angle_gamma   75.370
_symmetry_Int_Tables_number   1
_cell_volume   242.656
_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  0.707  0.660  0.790  1.0
  Ca  Ca1  1  0.293  0.340  0.210  1.0
  Fe  Fe2  1  1.000  0.000  1.000  1.0
  H  H3  1  0.679  0.947  0.322  1.0
  H  H4  1  0.321  0.053  0.678  1.0
  H  H5  1  0.235  0.822  0.711  1.0
  H  H6  1  0.765  0.178  0.289  1.0
  H  H7  1  0.180  0.856  0.377  1.0
  H  H8  1  0.820  0.144  0.623  1.0
  H  H9  1  0.374  0.835  0.194  1.0
  H  H10  1  0.626  0.165  0.806  1.0
  O  O11  1  0.310  0.900  0.779  1.0
  O  O12  1  0.690  0.100  0.221  1.0
  O  O13  1  0.238  0.946  0.235  1.0
  O  O14  1  0.762  0.054  0.765  1.0
  O  O15  1  0.682  0.690  0.449  1.0
  O  O16  1  0.318  0.310  0.551  1.0
  O  O17  1  0.978  0.668  0.128  1.0
  O  O18  1  0.022  0.332  0.872  1.0
  O  O19  1  0.120  0.684  0.624  1.0
  O  O20  1  0.880  0.316  0.376  1.0
  O  O21  1  0.426  0.402  0.847  1.0
  O  O22  1  0.574  0.598  0.153  1.0
  P  P23  1  0.773  0.567  0.283  1.0
  P  P24  1  0.227  0.433  0.717  1.0
[/CIF]
.
The material described by Ca2FeP2(H2O3)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1); one O(4); one O(5,6); one O(7); one O(9,10); and two equivalent O(11,12) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(2); one O(3); one O(5,6); one O(8); one O(9,10); and two equivalent O(11,12) atoms. Fe(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 FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11,12); one O(5,6); one O(7); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second P site, P(2) is bonded to one O(11,12); one O(5,6); one O(8); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(5,6) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5,6) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one O(9,10) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one O(9,10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) and one O(9,10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) and one O(9,10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(11,12) and one O(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(11,12) and one O(4) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ca(1), one Fe(1), one H(2), and one H(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Ca(2), one Fe(1), one H(1), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(2), one Fe(1), one H(5), and one H(7) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Ca(1), one Fe(1), one H(6), and one H(8) atom. In the fifth O site, O(5,6) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one P(1), and one H(1) atom. In the sixth O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Fe(1), and one P(1) atom. In the seventh O site, O(8) is bonded in a 3-coordinate geometry to one Ca(2), one Fe(1), and one P(2) atom. In the eighth O site, O(9,10) is bonded in a distorted water-like geometry to one Ca(1), one P(1), one H(3), and one H(5) atom. In the ninth O site, O(11,12) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one P(1), and one H(7) atom. is represented by the CIF file [CIF]
data_Ca2FeP2(H2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   6.482
_cell_length_c   6.910
_cell_angle_alpha   70.575
_cell_angle_beta   78.200
_cell_angle_gamma   75.370
_symmetry_Int_Tables_number   1
_cell_volume   242.656
_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  0.707  0.660  0.790  1.0
  Ca  Ca1  1  0.293  0.340  0.210  1.0
  Fe  Fe2  1  1.000  0.000  1.000  1.0
  H  H3  1  0.679  0.947  0.322  1.0
  H  H4  1  0.321  0.053  0.678  1.0
  H  H5  1  0.235  0.822  0.711  1.0
  H  H6  1  0.765  0.178  0.289  1.0
  H  H7  1  0.180  0.856  0.377  1.0
  H  H8  1  0.820  0.144  0.623  1.0
  H  H9  1  0.374  0.835  0.194  1.0
  H  H10  1  0.626  0.165  0.806  1.0
  O  O11  1  0.310  0.900  0.779  1.0
  O  O12  1  0.690  0.100  0.221  1.0
  O  O13  1  0.238  0.946  0.235  1.0
  O  O14  1  0.762  0.054  0.765  1.0
  O  O15  1  0.682  0.690  0.449  1.0
  O  O16  1  0.318  0.310  0.551  1.0
  O  O17  1  0.978  0.668  0.128  1.0
  O  O18  1  0.022  0.332  0.872  1.0
  O  O19  1  0.120  0.684  0.624  1.0
  O  O20  1  0.880  0.316  0.376  1.0
  O  O21  1  0.426  0.402  0.847  1.0
  O  O22  1  0.574  0.598  0.153  1.0
  P  P23  1  0.773  0.567  0.283  1.0
  P  P24  1  0.227  0.433  0.717  1.0
[/CIF]
.