The material described by Mn12O7F17 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one O(5), one F(13), one F(16), one F(2), one F(5), one F(8), and one F(9) atom. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(7), one F(1), and one F(13) atom to form distorted MnO3F2 square pyramids that share corners with two equivalent Mn(11)O2F4 octahedra and corners with two equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the third Mn site, Mn(3) is bonded to one O(3), one F(1), one F(10), one F(12), one F(17), and one F(4) atom to form MnOF5 octahedra that share corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(2)O3F2 square pyramids, and edges with two equivalent Mn(11)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(4), one O(6), one F(10), one F(12), one F(15), one F(3), and one F(7) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one F(11), one F(14), one F(15), and one F(3) atom to form distorted MnO2F4 pentagonal pyramids that share corners with two equivalent Mn(6)O2F4 octahedra, corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(12)O2F5 pentagonal bipyramids,  a cornercorner with one Mn(9)O3F2 trigonal bipyramid, and  an edgeedge with one Mn(9)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-54°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(5), one F(14), one F(16), one F(5), and one F(6) atom to form distorted MnO2F4 octahedra that share  a cornercorner with one Mn(12)O2F5 pentagonal bipyramid, corners with two equivalent Mn(5)O2F4 pentagonal pyramids, edges with two equivalent Mn(12)O2F5 pentagonal bipyramids, and  an edgeedge with one Mn(9)O3F2 trigonal bipyramid. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(2), one O(7), one F(1), one F(17), one F(2), and one F(9) atom. In the eighth Mn site, Mn(8) is bonded in a 7-coordinate geometry to one O(2), one O(5), one F(13), one F(16), one F(2), one F(8), and one F(9) atom. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(4), one O(6), one F(11), and one F(6) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Mn(10)OF5 octahedra,  a cornercorner with one Mn(12)O2F5 pentagonal bipyramid,  a cornercorner with one Mn(5)O2F4 pentagonal pyramid,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Mn(12)O2F5 pentagonal bipyramid, and  an edgeedge with one Mn(5)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the tenth Mn site, Mn(10) is bonded to one O(6), one F(12), one F(15), one F(3), one F(4), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(11)O2F4 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with two equivalent Mn(5)O2F4 pentagonal pyramids, and  a cornercorner with one Mn(9)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the eleventh Mn site, Mn(11) is bonded to one O(3), one O(7), one F(10), one F(17), one F(4), and one F(7) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(2)O3F2 square pyramids, and edges with two equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the twelfth Mn site, Mn(12) is bonded to one O(1), one O(5), one F(11), one F(16), one F(5), one F(6), and one F(8) atom to form distorted MnO2F5 pentagonal bipyramids that share  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(5)O2F4 pentagonal pyramids,  a cornercorner with one Mn(9)O3F2 trigonal bipyramid, edges with two equivalent Mn(6)O2F4 octahedra, and  an edgeedge with one Mn(9)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mn(12), one Mn(5), one Mn(6), and one Mn(9) atom to form edge-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(11), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(9) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(12), one Mn(6), and one Mn(8) atom to form edge-sharing OMn4 tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(11), one Mn(2), and one Mn(7) atom. There are seventeen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(7) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(7), and one Mn(8) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(12), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mn(12), one Mn(6), and one Mn(9) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(11), and one Mn(4) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(12), and one Mn(8) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(7), and one Mn(8) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Mn(11), one Mn(3), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Mn(12), one Mn(5), and one Mn(9) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(3), and one Mn(4) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(8) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one Mn(5) and one Mn(6) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one Mn(10), one Mn(4), and one Mn(5) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(12), one Mn(6), and one Mn(8) atom. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(3), and one Mn(7) atom. is represented by the CIF card [CIF]
data_Mn12O7F17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.347
_cell_length_b   5.399
_cell_length_c   15.222
_cell_angle_alpha   95.369
_cell_angle_beta   90.000
_cell_angle_gamma   92.823
_symmetry_Int_Tables_number   1
_cell_volume   436.994
_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  0.998  0.043  0.010  1.0
  Mn  Mn1  1  0.018  0.598  0.822  1.0
  Mn  Mn2  1  0.991  0.105  0.670  1.0
  Mn  Mn3  1  0.955  0.538  0.489  1.0
  Mn  Mn4  1  0.001  0.059  0.332  1.0
  Mn  Mn5  1  0.108  0.502  0.165  1.0
  Mn  Mn6  1  0.505  0.924  0.836  1.0
  Mn  Mn7  1  0.505  0.482  0.987  1.0
  Mn  Mn8  1  0.433  0.458  0.335  1.0
  Mn  Mn9  1  0.494  0.895  0.498  1.0
  Mn  Mn10  1  0.494  0.460  0.676  1.0
  Mn  Mn11  1  0.472  0.055  0.159  1.0
  O  O12  1  0.223  0.243  0.244  1.0
  O  O13  1  0.327  0.665  0.890  1.0
  O  O14  1  0.169  0.391  0.731  1.0
  O  O15  1  0.169  0.330  0.406  1.0
  O  O16  1  0.290  0.295  0.080  1.0
  O  O17  1  0.635  0.637  0.426  1.0
  O  O18  1  0.699  0.681  0.766  1.0
  F  F19  1  0.189  0.887  0.743  1.0
  F  F20  1  0.261  0.149  0.903  1.0
  F  F21  1  0.161  0.836  0.422  1.0
  F  F22  1  0.340  0.140  0.585  1.0
  F  F23  1  0.152  0.783  0.091  1.0
  F  F24  1  0.431  0.721  0.242  1.0
  F  F25  1  0.318  0.642  0.570  1.0
  F  F26  1  0.641  0.819  0.072  1.0
  F  F27  1  0.736  0.189  0.926  1.0
  F  F28  1  0.809  0.365  0.601  1.0
  F  F29  1  0.700  0.227  0.270  1.0
  F  F30  1  0.825  0.852  0.581  1.0
  F  F31  1  0.849  0.702  0.931  1.0
  F  F32  1  0.941  0.733  0.253  1.0
  F  F33  1  0.704  0.128  0.435  1.0
  F  F34  1  0.797  0.306  0.102  1.0
  F  F35  1  0.662  0.161  0.750  1.0
[/CIF]
.
The material described by Mn12O7F17 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to one O(5), one F(13), one F(16), one F(2), one F(5), one F(8), and one F(9) atom. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(7), one F(1), and one F(13) atom to form distorted MnO3F2 square pyramids that share corners with two equivalent Mn(11)O2F4 octahedra and corners with two equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. In the third Mn site, Mn(3) is bonded to one O(3), one F(1), one F(10), one F(12), one F(17), and one F(4) atom to form MnOF5 octahedra that share corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(2)O3F2 square pyramids, and edges with two equivalent Mn(11)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(4), one O(6), one F(10), one F(12), one F(15), one F(3), and one F(7) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(4), one F(11), one F(14), one F(15), and one F(3) atom to form distorted MnO2F4 pentagonal pyramids that share corners with two equivalent Mn(6)O2F4 octahedra, corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(12)O2F5 pentagonal bipyramids,  a cornercorner with one Mn(9)O3F2 trigonal bipyramid, and  an edgeedge with one Mn(9)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 38-54°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(5), one F(14), one F(16), one F(5), and one F(6) atom to form distorted MnO2F4 octahedra that share  a cornercorner with one Mn(12)O2F5 pentagonal bipyramid, corners with two equivalent Mn(5)O2F4 pentagonal pyramids, edges with two equivalent Mn(12)O2F5 pentagonal bipyramids, and  an edgeedge with one Mn(9)O3F2 trigonal bipyramid. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(2), one O(7), one F(1), one F(17), one F(2), and one F(9) atom. In the eighth Mn site, Mn(8) is bonded in a 7-coordinate geometry to one O(2), one O(5), one F(13), one F(16), one F(2), one F(8), and one F(9) atom. In the ninth Mn site, Mn(9) is bonded to one O(1), one O(4), one O(6), one F(11), and one F(6) atom to form distorted MnO3F2 trigonal bipyramids that share  a cornercorner with one Mn(10)OF5 octahedra,  a cornercorner with one Mn(12)O2F5 pentagonal bipyramid,  a cornercorner with one Mn(5)O2F4 pentagonal pyramid,  an edgeedge with one Mn(6)O2F4 octahedra,  an edgeedge with one Mn(12)O2F5 pentagonal bipyramid, and  an edgeedge with one Mn(5)O2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the tenth Mn site, Mn(10) is bonded to one O(6), one F(12), one F(15), one F(3), one F(4), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(11)O2F4 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with two equivalent Mn(5)O2F4 pentagonal pyramids, and  a cornercorner with one Mn(9)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the eleventh Mn site, Mn(11) is bonded to one O(3), one O(7), one F(10), one F(17), one F(4), and one F(7) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(2)O3F2 square pyramids, and edges with two equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the twelfth Mn site, Mn(12) is bonded to one O(1), one O(5), one F(11), one F(16), one F(5), one F(6), and one F(8) atom to form distorted MnO2F5 pentagonal bipyramids that share  a cornercorner with one Mn(6)O2F4 octahedra, corners with two equivalent Mn(5)O2F4 pentagonal pyramids,  a cornercorner with one Mn(9)O3F2 trigonal bipyramid, edges with two equivalent Mn(6)O2F4 octahedra, and  an edgeedge with one Mn(9)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mn(12), one Mn(5), one Mn(6), and one Mn(9) atom to form edge-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(7), and one Mn(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(11), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(4), one Mn(5), and one Mn(9) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(12), one Mn(6), and one Mn(8) atom to form edge-sharing OMn4 tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(9) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(11), one Mn(2), and one Mn(7) atom. There are seventeen inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(7) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(7), and one Mn(8) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(11), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(12), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mn(12), one Mn(6), and one Mn(9) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(11), and one Mn(4) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(12), and one Mn(8) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(7), and one Mn(8) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Mn(11), one Mn(3), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Mn(12), one Mn(5), and one Mn(9) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(3), and one Mn(4) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(8) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one Mn(5) and one Mn(6) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one Mn(10), one Mn(4), and one Mn(5) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(12), one Mn(6), and one Mn(8) atom. In the seventeenth F site, F(17) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(3), and one Mn(7) atom. is represented by the CIF card [CIF]
data_Mn12O7F17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.347
_cell_length_b   5.399
_cell_length_c   15.222
_cell_angle_alpha   95.369
_cell_angle_beta   90.000
_cell_angle_gamma   92.823
_symmetry_Int_Tables_number   1
_cell_volume   436.994
_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  0.998  0.043  0.010  1.0
  Mn  Mn1  1  0.018  0.598  0.822  1.0
  Mn  Mn2  1  0.991  0.105  0.670  1.0
  Mn  Mn3  1  0.955  0.538  0.489  1.0
  Mn  Mn4  1  0.001  0.059  0.332  1.0
  Mn  Mn5  1  0.108  0.502  0.165  1.0
  Mn  Mn6  1  0.505  0.924  0.836  1.0
  Mn  Mn7  1  0.505  0.482  0.987  1.0
  Mn  Mn8  1  0.433  0.458  0.335  1.0
  Mn  Mn9  1  0.494  0.895  0.498  1.0
  Mn  Mn10  1  0.494  0.460  0.676  1.0
  Mn  Mn11  1  0.472  0.055  0.159  1.0
  O  O12  1  0.223  0.243  0.244  1.0
  O  O13  1  0.327  0.665  0.890  1.0
  O  O14  1  0.169  0.391  0.731  1.0
  O  O15  1  0.169  0.330  0.406  1.0
  O  O16  1  0.290  0.295  0.080  1.0
  O  O17  1  0.635  0.637  0.426  1.0
  O  O18  1  0.699  0.681  0.766  1.0
  F  F19  1  0.189  0.887  0.743  1.0
  F  F20  1  0.261  0.149  0.903  1.0
  F  F21  1  0.161  0.836  0.422  1.0
  F  F22  1  0.340  0.140  0.585  1.0
  F  F23  1  0.152  0.783  0.091  1.0
  F  F24  1  0.431  0.721  0.242  1.0
  F  F25  1  0.318  0.642  0.570  1.0
  F  F26  1  0.641  0.819  0.072  1.0
  F  F27  1  0.736  0.189  0.926  1.0
  F  F28  1  0.809  0.365  0.601  1.0
  F  F29  1  0.700  0.227  0.270  1.0
  F  F30  1  0.825  0.852  0.581  1.0
  F  F31  1  0.849  0.702  0.931  1.0
  F  F32  1  0.941  0.733  0.253  1.0
  F  F33  1  0.704  0.128  0.435  1.0
  F  F34  1  0.797  0.306  0.102  1.0
  F  F35  1  0.662  0.161  0.750  1.0
[/CIF]
.