The material described by Fe4(PO4)3 crystallizes in the monoclinic Cc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(8) atom to form distorted FeO6 pentagonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(4), and one O(5) atom. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 pentagonal pyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(4)O6 octahedra and corners with two equivalent Fe(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 28-52°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(4)O6 octahedra and corners with two equivalent Fe(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 52-56°. In the third P site, P(3) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra and corners with two equivalent Fe(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one P(2) atom. is represented by the CIF card [CIF]
data_Fe4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.853
_cell_length_b   8.853
_cell_length_c   6.563
_cell_angle_alpha   73.133
_cell_angle_beta   73.133
_cell_angle_gamma   92.766
_symmetry_Int_Tables_number   1
_cell_volume   466.115
_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  0.647  0.934  0.617  1.0
  Fe  Fe1  1  0.247  0.756  0.247  1.0
  Fe  Fe2  1  0.508  0.502  0.740  1.0
  Fe  Fe3  1  0.934  0.647  0.117  1.0
  Fe  Fe4  1  0.060  0.369  0.882  1.0
  Fe  Fe5  1  0.502  0.508  0.240  1.0
  Fe  Fe6  1  0.756  0.247  0.747  1.0
  Fe  Fe7  1  0.369  0.060  0.382  1.0
  P  P8  1  0.345  0.131  0.871  1.0
  P  P9  1  0.710  0.289  0.248  1.0
  P  P10  1  0.131  0.345  0.371  1.0
  P  P11  1  0.880  0.642  0.631  1.0
  P  P12  1  0.289  0.710  0.748  1.0
  P  P13  1  0.642  0.880  0.131  1.0
  O  O14  1  0.269  0.484  0.313  1.0
  O  O15  1  0.262  0.824  0.536  1.0
  O  O16  1  0.809  0.789  0.660  1.0
  O  O17  1  0.469  0.726  0.738  1.0
  O  O18  1  0.789  0.809  0.160  1.0
  O  O19  1  0.504  0.743  0.172  1.0
  O  O20  1  0.673  0.004  0.896  1.0
  O  O21  1  0.578  0.965  0.313  1.0
  O  O22  1  0.330  0.010  0.105  1.0
  O  O23  1  0.391  0.047  0.689  1.0
  O  O24  1  0.824  0.262  0.036  1.0
  O  O25  1  0.735  0.182  0.463  1.0
  O  O26  1  0.198  0.188  0.381  1.0
  O  O27  1  0.531  0.268  0.248  1.0
  O  O28  1  0.965  0.578  0.813  1.0
  O  O29  1  0.484  0.269  0.813  1.0
  O  O30  1  0.047  0.391  0.189  1.0
  O  O31  1  0.010  0.330  0.605  1.0
  O  O32  1  0.726  0.469  0.238  1.0
  O  O33  1  0.182  0.735  0.963  1.0
  O  O34  1  0.743  0.504  0.672  1.0
  O  O35  1  0.268  0.531  0.748  1.0
  O  O36  1  0.004  0.673  0.396  1.0
  O  O37  1  0.188  0.198  0.881  1.0
[/CIF]
.
The material described by Fe4(PO4)3 crystallizes in the monoclinic Cc space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(8) atom to form distorted FeO6 pentagonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(12), one O(4), and one O(5) atom. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 pentagonal pyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(4)O6 octahedra and corners with two equivalent Fe(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 28-52°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(4)O6 octahedra and corners with two equivalent Fe(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 52-56°. In the third P site, P(3) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra and corners with two equivalent Fe(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one P(2) atom. is represented by the CIF card [CIF]
data_Fe4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.853
_cell_length_b   8.853
_cell_length_c   6.563
_cell_angle_alpha   73.133
_cell_angle_beta   73.133
_cell_angle_gamma   92.766
_symmetry_Int_Tables_number   1
_cell_volume   466.115
_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  0.647  0.934  0.617  1.0
  Fe  Fe1  1  0.247  0.756  0.247  1.0
  Fe  Fe2  1  0.508  0.502  0.740  1.0
  Fe  Fe3  1  0.934  0.647  0.117  1.0
  Fe  Fe4  1  0.060  0.369  0.882  1.0
  Fe  Fe5  1  0.502  0.508  0.240  1.0
  Fe  Fe6  1  0.756  0.247  0.747  1.0
  Fe  Fe7  1  0.369  0.060  0.382  1.0
  P  P8  1  0.345  0.131  0.871  1.0
  P  P9  1  0.710  0.289  0.248  1.0
  P  P10  1  0.131  0.345  0.371  1.0
  P  P11  1  0.880  0.642  0.631  1.0
  P  P12  1  0.289  0.710  0.748  1.0
  P  P13  1  0.642  0.880  0.131  1.0
  O  O14  1  0.269  0.484  0.313  1.0
  O  O15  1  0.262  0.824  0.536  1.0
  O  O16  1  0.809  0.789  0.660  1.0
  O  O17  1  0.469  0.726  0.738  1.0
  O  O18  1  0.789  0.809  0.160  1.0
  O  O19  1  0.504  0.743  0.172  1.0
  O  O20  1  0.673  0.004  0.896  1.0
  O  O21  1  0.578  0.965  0.313  1.0
  O  O22  1  0.330  0.010  0.105  1.0
  O  O23  1  0.391  0.047  0.689  1.0
  O  O24  1  0.824  0.262  0.036  1.0
  O  O25  1  0.735  0.182  0.463  1.0
  O  O26  1  0.198  0.188  0.381  1.0
  O  O27  1  0.531  0.268  0.248  1.0
  O  O28  1  0.965  0.578  0.813  1.0
  O  O29  1  0.484  0.269  0.813  1.0
  O  O30  1  0.047  0.391  0.189  1.0
  O  O31  1  0.010  0.330  0.605  1.0
  O  O32  1  0.726  0.469  0.238  1.0
  O  O33  1  0.182  0.735  0.963  1.0
  O  O34  1  0.743  0.504  0.672  1.0
  O  O35  1  0.268  0.531  0.748  1.0
  O  O36  1  0.004  0.673  0.396  1.0
  O  O37  1  0.188  0.198  0.881  1.0
[/CIF]
.