The material described by Mn7(PO4)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(8), one O(9), and two equivalent O(2) atoms to form distorted MnO6 octahedra 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,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(4), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 75°. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(5), one O(7), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, 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 corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-60°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 31-59°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 27-58°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one P(3) atom. is represented by the CIF card [CIF]
data_Mn7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.265
_cell_length_b   8.128
_cell_length_c   9.308
_cell_angle_alpha   102.360
_cell_angle_beta   108.542
_cell_angle_gamma   101.446
_symmetry_Int_Tables_number   1
_cell_volume   420.375
_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  0.959  0.271  0.470  1.0
  Mn  Mn1  1  0.735  0.197  0.726  1.0
  Mn  Mn2  1  0.369  0.448  0.108  1.0
  Mn  Mn3  1  0.631  0.552  0.892  1.0
  Mn  Mn4  1  0.265  0.803  0.274  1.0
  Mn  Mn5  1  0.041  0.729  0.530  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.901  0.399  0.162  1.0
  P  P8  1  0.764  0.856  0.228  1.0
  P  P9  1  0.402  0.231  0.372  1.0
  P  P10  1  0.598  0.769  0.628  1.0
  P  P11  1  0.236  0.144  0.772  1.0
  P  P12  1  0.099  0.601  0.838  1.0
  O  O13  1  0.882  0.220  0.067  1.0
  O  O14  1  0.922  0.423  0.334  1.0
  O  O15  1  0.793  0.047  0.292  1.0
  O  O16  1  0.974  0.801  0.335  1.0
  O  O17  1  0.779  0.812  0.062  1.0
  O  O18  1  0.685  0.463  0.082  1.0
  O  O19  1  0.883  0.466  0.838  1.0
  O  O20  1  0.645  0.240  0.493  1.0
  O  O21  1  0.741  0.727  0.527  1.0
  O  O22  1  0.532  0.743  0.223  1.0
  O  O23  1  0.440  0.366  0.286  1.0
  O  O24  1  0.282  0.046  0.249  1.0
  O  O25  1  0.718  0.954  0.751  1.0
  O  O26  1  0.560  0.634  0.714  1.0
  O  O27  1  0.468  0.257  0.777  1.0
  O  O28  1  0.259  0.273  0.473  1.0
  O  O29  1  0.355  0.760  0.507  1.0
  O  O30  1  0.117  0.534  0.162  1.0
  O  O31  1  0.315  0.537  0.918  1.0
  O  O32  1  0.221  0.188  0.938  1.0
  O  O33  1  0.026  0.199  0.665  1.0
  O  O34  1  0.207  0.953  0.708  1.0
  O  O35  1  0.078  0.577  0.666  1.0
  O  O36  1  0.118  0.780  0.933  1.0
[/CIF]
.
The material described by Mn7(PO4)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(8), one O(9), and two equivalent O(2) atoms to form distorted MnO6 octahedra 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,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(4), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 75°. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(5), one O(7), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, 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 corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and  a cornercorner with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-60°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 31-59°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 27-58°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Mn(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one P(3) atom. is represented by the CIF card [CIF]
data_Mn7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.265
_cell_length_b   8.128
_cell_length_c   9.308
_cell_angle_alpha   102.360
_cell_angle_beta   108.542
_cell_angle_gamma   101.446
_symmetry_Int_Tables_number   1
_cell_volume   420.375
_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  0.959  0.271  0.470  1.0
  Mn  Mn1  1  0.735  0.197  0.726  1.0
  Mn  Mn2  1  0.369  0.448  0.108  1.0
  Mn  Mn3  1  0.631  0.552  0.892  1.0
  Mn  Mn4  1  0.265  0.803  0.274  1.0
  Mn  Mn5  1  0.041  0.729  0.530  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.901  0.399  0.162  1.0
  P  P8  1  0.764  0.856  0.228  1.0
  P  P9  1  0.402  0.231  0.372  1.0
  P  P10  1  0.598  0.769  0.628  1.0
  P  P11  1  0.236  0.144  0.772  1.0
  P  P12  1  0.099  0.601  0.838  1.0
  O  O13  1  0.882  0.220  0.067  1.0
  O  O14  1  0.922  0.423  0.334  1.0
  O  O15  1  0.793  0.047  0.292  1.0
  O  O16  1  0.974  0.801  0.335  1.0
  O  O17  1  0.779  0.812  0.062  1.0
  O  O18  1  0.685  0.463  0.082  1.0
  O  O19  1  0.883  0.466  0.838  1.0
  O  O20  1  0.645  0.240  0.493  1.0
  O  O21  1  0.741  0.727  0.527  1.0
  O  O22  1  0.532  0.743  0.223  1.0
  O  O23  1  0.440  0.366  0.286  1.0
  O  O24  1  0.282  0.046  0.249  1.0
  O  O25  1  0.718  0.954  0.751  1.0
  O  O26  1  0.560  0.634  0.714  1.0
  O  O27  1  0.468  0.257  0.777  1.0
  O  O28  1  0.259  0.273  0.473  1.0
  O  O29  1  0.355  0.760  0.507  1.0
  O  O30  1  0.117  0.534  0.162  1.0
  O  O31  1  0.315  0.537  0.918  1.0
  O  O32  1  0.221  0.188  0.938  1.0
  O  O33  1  0.026  0.199  0.665  1.0
  O  O34  1  0.207  0.953  0.708  1.0
  O  O35  1  0.078  0.577  0.666  1.0
  O  O36  1  0.118  0.780  0.933  1.0
[/CIF]
.