The material structure described by Fe5Cu(PO4)6 crystallizes in the trigonal R3 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(4)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF file [CIF]
data_Fe5Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.388
_cell_length_b   8.388
_cell_length_c   8.388
_cell_angle_alpha   62.119
_cell_angle_beta   62.119
_cell_angle_gamma   62.119
_symmetry_Int_Tables_number   1
_cell_volume   437.105
_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
  Fe  Fe0  1  0.999  0.999  0.999  1.0
  Fe  Fe1  1  0.353  0.353  0.353  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.145  0.145  0.145  1.0
  Fe  Fe4  1  0.646  0.646  0.646  1.0
  Cu  Cu5  1  0.854  0.854  0.854  1.0
  P  P6  1  0.750  0.048  0.454  1.0
  P  P7  1  0.048  0.454  0.750  1.0
  P  P8  1  0.454  0.750  0.048  1.0
  P  P9  1  0.548  0.248  0.951  1.0
  P  P10  1  0.951  0.548  0.248  1.0
  P  P11  1  0.248  0.951  0.548  1.0
  O  O12  1  0.893  0.499  0.675  1.0
  O  O13  1  0.499  0.675  0.893  1.0
  O  O14  1  0.675  0.893  0.499  1.0
  O  O15  1  0.904  0.060  0.251  1.0
  O  O16  1  0.819  0.016  0.608  1.0
  O  O17  1  0.596  0.252  0.435  1.0
  O  O18  1  0.060  0.251  0.904  1.0
  O  O19  1  0.252  0.435  0.596  1.0
  O  O20  1  0.393  0.174  0.995  1.0
  O  O21  1  0.435  0.596  0.252  1.0
  O  O22  1  0.750  0.095  0.941  1.0
  O  O23  1  0.995  0.393  0.174  1.0
  O  O24  1  0.016  0.608  0.819  1.0
  O  O25  1  0.251  0.904  0.060  1.0
  O  O26  1  0.563  0.402  0.748  1.0
  O  O27  1  0.608  0.819  0.016  1.0
  O  O28  1  0.748  0.563  0.402  1.0
  O  O29  1  0.941  0.750  0.095  1.0
  O  O30  1  0.402  0.748  0.563  1.0
  O  O31  1  0.174  0.995  0.393  1.0
  O  O32  1  0.095  0.941  0.750  1.0
  O  O33  1  0.323  0.106  0.505  1.0
  O  O34  1  0.505  0.323  0.106  1.0
  O  O35  1  0.106  0.505  0.323  1.0
[/CIF]
.
The material structure described by Fe5Cu(PO4)6 crystallizes in the trigonal R3 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(4)O6 octahedra, and  a faceface with one Cu(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(3)O6 octahedra. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-54°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Cu(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. is represented by the CIF file [CIF]
data_Fe5Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.388
_cell_length_b   8.388
_cell_length_c   8.388
_cell_angle_alpha   62.119
_cell_angle_beta   62.119
_cell_angle_gamma   62.119
_symmetry_Int_Tables_number   1
_cell_volume   437.105
_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
  Fe  Fe0  1  0.999  0.999  0.999  1.0
  Fe  Fe1  1  0.353  0.353  0.353  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.145  0.145  0.145  1.0
  Fe  Fe4  1  0.646  0.646  0.646  1.0
  Cu  Cu5  1  0.854  0.854  0.854  1.0
  P  P6  1  0.750  0.048  0.454  1.0
  P  P7  1  0.048  0.454  0.750  1.0
  P  P8  1  0.454  0.750  0.048  1.0
  P  P9  1  0.548  0.248  0.951  1.0
  P  P10  1  0.951  0.548  0.248  1.0
  P  P11  1  0.248  0.951  0.548  1.0
  O  O12  1  0.893  0.499  0.675  1.0
  O  O13  1  0.499  0.675  0.893  1.0
  O  O14  1  0.675  0.893  0.499  1.0
  O  O15  1  0.904  0.060  0.251  1.0
  O  O16  1  0.819  0.016  0.608  1.0
  O  O17  1  0.596  0.252  0.435  1.0
  O  O18  1  0.060  0.251  0.904  1.0
  O  O19  1  0.252  0.435  0.596  1.0
  O  O20  1  0.393  0.174  0.995  1.0
  O  O21  1  0.435  0.596  0.252  1.0
  O  O22  1  0.750  0.095  0.941  1.0
  O  O23  1  0.995  0.393  0.174  1.0
  O  O24  1  0.016  0.608  0.819  1.0
  O  O25  1  0.251  0.904  0.060  1.0
  O  O26  1  0.563  0.402  0.748  1.0
  O  O27  1  0.608  0.819  0.016  1.0
  O  O28  1  0.748  0.563  0.402  1.0
  O  O29  1  0.941  0.750  0.095  1.0
  O  O30  1  0.402  0.748  0.563  1.0
  O  O31  1  0.174  0.995  0.393  1.0
  O  O32  1  0.095  0.941  0.750  1.0
  O  O33  1  0.323  0.106  0.505  1.0
  O  O34  1  0.505  0.323  0.106  1.0
  O  O35  1  0.106  0.505  0.323  1.0
[/CIF]
.