The crystal structure described by Mn5Cu(PO4)6 crystallizes in the trigonal R3 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. In the fourth Mn site, Mn(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(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 Mn(2), one Mn(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(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 Mn(3), one Mn(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. is represented by the CIF file [CIF]
data_Mn5Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.586
_cell_length_b   8.558
_cell_length_c   8.558
_cell_angle_alpha   60.000
_cell_angle_beta   60.109
_cell_angle_gamma   60.109
_symmetry_Int_Tables_number   1
_cell_volume   445.350
_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
  Mn  Mn0  1  0.992  0.003  0.003  1.0
  Mn  Mn1  1  0.069  0.644  0.644  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.429  0.857  0.857  1.0
  Mn  Mn4  1  0.931  0.356  0.356  1.0
  Cu  Cu5  1  0.566  0.145  0.145  1.0
  P  P6  1  0.250  0.250  0.541  1.0
  P  P7  1  0.250  0.960  0.250  1.0
  P  P8  1  0.250  0.541  0.960  1.0
  P  P9  1  0.752  0.461  0.038  1.0
  P  P10  1  0.752  0.038  0.749  1.0
  P  P11  1  0.752  0.749  0.461  1.0
  O  O12  1  0.066  0.122  0.301  1.0
  O  O13  1  0.066  0.511  0.122  1.0
  O  O14  1  0.066  0.301  0.511  1.0
  O  O15  1  0.233  0.084  0.739  1.0
  O  O16  1  0.435  0.198  0.385  1.0
  O  O17  1  0.258  0.419  0.560  1.0
  O  O18  1  0.233  0.943  0.084  1.0
  O  O19  1  0.258  0.763  0.419  1.0
  O  O20  1  0.567  0.622  0.010  1.0
  O  O21  1  0.258  0.560  0.763  1.0
  O  O22  1  0.770  0.265  0.053  1.0
  O  O23  1  0.567  0.010  0.801  1.0
  O  O24  1  0.435  0.982  0.198  1.0
  O  O25  1  0.233  0.739  0.943  1.0
  O  O26  1  0.739  0.447  0.235  1.0
  O  O27  1  0.435  0.385  0.982  1.0
  O  O28  1  0.739  0.235  0.580  1.0
  O  O29  1  0.770  0.053  0.912  1.0
  O  O30  1  0.739  0.580  0.447  1.0
  O  O31  1  0.567  0.801  0.622  1.0
  O  O32  1  0.770  0.912  0.265  1.0
  O  O33  1  0.935  0.693  0.495  1.0
  O  O34  1  0.935  0.495  0.877  1.0
  O  O35  1  0.935  0.877  0.693  1.0
[/CIF]
.
The crystal structure described by Mn5Cu(PO4)6 crystallizes in the trigonal R3 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. In the fourth Mn site, Mn(4) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Cu(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form CuO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, and  a cornercorner with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(5) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(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 Mn(2), one Mn(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(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 Mn(3), one Mn(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. is represented by the CIF file [CIF]
data_Mn5Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.586
_cell_length_b   8.558
_cell_length_c   8.558
_cell_angle_alpha   60.000
_cell_angle_beta   60.109
_cell_angle_gamma   60.109
_symmetry_Int_Tables_number   1
_cell_volume   445.350
_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
  Mn  Mn0  1  0.992  0.003  0.003  1.0
  Mn  Mn1  1  0.069  0.644  0.644  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.429  0.857  0.857  1.0
  Mn  Mn4  1  0.931  0.356  0.356  1.0
  Cu  Cu5  1  0.566  0.145  0.145  1.0
  P  P6  1  0.250  0.250  0.541  1.0
  P  P7  1  0.250  0.960  0.250  1.0
  P  P8  1  0.250  0.541  0.960  1.0
  P  P9  1  0.752  0.461  0.038  1.0
  P  P10  1  0.752  0.038  0.749  1.0
  P  P11  1  0.752  0.749  0.461  1.0
  O  O12  1  0.066  0.122  0.301  1.0
  O  O13  1  0.066  0.511  0.122  1.0
  O  O14  1  0.066  0.301  0.511  1.0
  O  O15  1  0.233  0.084  0.739  1.0
  O  O16  1  0.435  0.198  0.385  1.0
  O  O17  1  0.258  0.419  0.560  1.0
  O  O18  1  0.233  0.943  0.084  1.0
  O  O19  1  0.258  0.763  0.419  1.0
  O  O20  1  0.567  0.622  0.010  1.0
  O  O21  1  0.258  0.560  0.763  1.0
  O  O22  1  0.770  0.265  0.053  1.0
  O  O23  1  0.567  0.010  0.801  1.0
  O  O24  1  0.435  0.982  0.198  1.0
  O  O25  1  0.233  0.739  0.943  1.0
  O  O26  1  0.739  0.447  0.235  1.0
  O  O27  1  0.435  0.385  0.982  1.0
  O  O28  1  0.739  0.235  0.580  1.0
  O  O29  1  0.770  0.053  0.912  1.0
  O  O30  1  0.739  0.580  0.447  1.0
  O  O31  1  0.567  0.801  0.622  1.0
  O  O32  1  0.770  0.912  0.265  1.0
  O  O33  1  0.935  0.693  0.495  1.0
  O  O34  1  0.935  0.495  0.877  1.0
  O  O35  1  0.935  0.877  0.693  1.0
[/CIF]
.