The material structure described by Fe4P3(HO5)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(7), one O(8), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. In the second P site, P(2) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one H(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Fe(2), two equivalent Fe(1), and one H(2) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_Fe4P3(HO5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.624
_cell_length_b   10.624
_cell_length_c   7.564
_cell_angle_alpha   78.351
_cell_angle_beta   78.351
_cell_angle_gamma   41.368
_symmetry_Int_Tables_number   1
_cell_volume   550.934
_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
  Fe  Fe0  1  0.180  0.158  0.648  1.0
  Fe  Fe1  1  0.842  0.820  0.852  1.0
  Fe  Fe2  1  0.820  0.842  0.352  1.0
  Fe  Fe3  1  0.158  0.180  0.148  1.0
  Fe  Fe4  1  0.648  0.200  0.656  1.0
  Fe  Fe5  1  0.800  0.352  0.844  1.0
  Fe  Fe6  1  0.352  0.800  0.344  1.0
  Fe  Fe7  1  0.200  0.648  0.156  1.0
  P  P8  1  0.887  0.113  0.250  1.0
  P  P9  1  0.113  0.887  0.750  1.0
  P  P10  1  0.467  0.195  0.087  1.0
  P  P11  1  0.805  0.533  0.413  1.0
  P  P12  1  0.533  0.805  0.913  1.0
  P  P13  1  0.195  0.467  0.587  1.0
  H  H14  1  0.492  0.508  0.750  1.0
  H  H15  1  0.508  0.492  0.250  1.0
  H  H16  1  0.412  0.995  0.376  1.0
  H  H17  1  0.005  0.588  0.124  1.0
  H  H18  1  0.588  0.005  0.624  1.0
  H  H19  1  0.995  0.412  0.876  1.0
  O  O20  1  0.229  0.303  0.564  1.0
  O  O21  1  0.697  0.771  0.936  1.0
  O  O22  1  0.771  0.697  0.436  1.0
  O  O23  1  0.303  0.229  0.064  1.0
  O  O24  1  0.053  0.072  0.760  1.0
  O  O25  1  0.928  0.947  0.740  1.0
  O  O26  1  0.947  0.928  0.240  1.0
  O  O27  1  0.072  0.053  0.260  1.0
  O  O28  1  0.378  0.622  0.250  1.0
  O  O29  1  0.622  0.378  0.750  1.0
  O  O30  1  0.291  0.036  0.401  1.0
  O  O31  1  0.964  0.709  0.099  1.0
  O  O32  1  0.709  0.964  0.599  1.0
  O  O33  1  0.036  0.291  0.901  1.0
  O  O34  1  0.747  0.213  0.417  1.0
  O  O35  1  0.787  0.253  0.083  1.0
  O  O36  1  0.253  0.787  0.583  1.0
  O  O37  1  0.213  0.747  0.917  1.0
  O  O38  1  0.389  0.385  0.105  1.0
  O  O39  1  0.615  0.611  0.395  1.0
  O  O40  1  0.611  0.615  0.895  1.0
  O  O41  1  0.385  0.389  0.605  1.0
  O  O42  1  0.946  0.426  0.247  1.0
  O  O43  1  0.574  0.054  0.253  1.0
  O  O44  1  0.054  0.574  0.753  1.0
  O  O45  1  0.426  0.946  0.747  1.0
  O  O46  1  0.104  0.612  0.415  1.0
  O  O47  1  0.388  0.896  0.085  1.0
  O  O48  1  0.896  0.388  0.585  1.0
  O  O49  1  0.612  0.104  0.915  1.0
[/CIF]
.
The material structure described by Fe4P3(HO5)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(7), one O(8), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. In the second P site, P(2) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one H(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Fe(2), two equivalent Fe(1), and one H(2) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF card [CIF]
data_Fe4P3(HO5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.624
_cell_length_b   10.624
_cell_length_c   7.564
_cell_angle_alpha   78.351
_cell_angle_beta   78.351
_cell_angle_gamma   41.368
_symmetry_Int_Tables_number   1
_cell_volume   550.934
_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
  Fe  Fe0  1  0.180  0.158  0.648  1.0
  Fe  Fe1  1  0.842  0.820  0.852  1.0
  Fe  Fe2  1  0.820  0.842  0.352  1.0
  Fe  Fe3  1  0.158  0.180  0.148  1.0
  Fe  Fe4  1  0.648  0.200  0.656  1.0
  Fe  Fe5  1  0.800  0.352  0.844  1.0
  Fe  Fe6  1  0.352  0.800  0.344  1.0
  Fe  Fe7  1  0.200  0.648  0.156  1.0
  P  P8  1  0.887  0.113  0.250  1.0
  P  P9  1  0.113  0.887  0.750  1.0
  P  P10  1  0.467  0.195  0.087  1.0
  P  P11  1  0.805  0.533  0.413  1.0
  P  P12  1  0.533  0.805  0.913  1.0
  P  P13  1  0.195  0.467  0.587  1.0
  H  H14  1  0.492  0.508  0.750  1.0
  H  H15  1  0.508  0.492  0.250  1.0
  H  H16  1  0.412  0.995  0.376  1.0
  H  H17  1  0.005  0.588  0.124  1.0
  H  H18  1  0.588  0.005  0.624  1.0
  H  H19  1  0.995  0.412  0.876  1.0
  O  O20  1  0.229  0.303  0.564  1.0
  O  O21  1  0.697  0.771  0.936  1.0
  O  O22  1  0.771  0.697  0.436  1.0
  O  O23  1  0.303  0.229  0.064  1.0
  O  O24  1  0.053  0.072  0.760  1.0
  O  O25  1  0.928  0.947  0.740  1.0
  O  O26  1  0.947  0.928  0.240  1.0
  O  O27  1  0.072  0.053  0.260  1.0
  O  O28  1  0.378  0.622  0.250  1.0
  O  O29  1  0.622  0.378  0.750  1.0
  O  O30  1  0.291  0.036  0.401  1.0
  O  O31  1  0.964  0.709  0.099  1.0
  O  O32  1  0.709  0.964  0.599  1.0
  O  O33  1  0.036  0.291  0.901  1.0
  O  O34  1  0.747  0.213  0.417  1.0
  O  O35  1  0.787  0.253  0.083  1.0
  O  O36  1  0.253  0.787  0.583  1.0
  O  O37  1  0.213  0.747  0.917  1.0
  O  O38  1  0.389  0.385  0.105  1.0
  O  O39  1  0.615  0.611  0.395  1.0
  O  O40  1  0.611  0.615  0.895  1.0
  O  O41  1  0.385  0.389  0.605  1.0
  O  O42  1  0.946  0.426  0.247  1.0
  O  O43  1  0.574  0.054  0.253  1.0
  O  O44  1  0.054  0.574  0.753  1.0
  O  O45  1  0.426  0.946  0.747  1.0
  O  O46  1  0.104  0.612  0.415  1.0
  O  O47  1  0.388  0.896  0.085  1.0
  O  O48  1  0.896  0.388  0.585  1.0
  O  O49  1  0.612  0.104  0.915  1.0
[/CIF]
.