The material described by KMgMn16O32 crystallizes in the monoclinic Pm space group. K(1) is bonded in a 10-coordinate geometry to one O(10), one O(7), two equivalent O(21), two equivalent O(22), two equivalent O(23), and two equivalent O(24) atoms. Mg(1) is bonded to one O(6), two equivalent O(21), and two equivalent O(24) atoms to form MgO5 square pyramids that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(12)O6 octahedra, and  a faceface with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-47°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(18), one O(8), two equivalent O(21), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, edges with two equivalent Mn(12)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-52°. In the second Mn site, Mn(2) is bonded to one O(17), one O(7), two equivalent O(21), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Mn site, Mn(3) is bonded to one O(11), one O(19), two equivalent O(22), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(20), two equivalent O(22), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fifth Mn site, Mn(5) is bonded to one O(15), one O(5), two equivalent O(2), and two equivalent O(24) atoms to form MnO6 octahedra that share corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the sixth Mn site, Mn(6) is bonded to one O(16), one O(6), two equivalent O(2), and two equivalent O(24) atoms to form MnO6 octahedra that share corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and  a faceface with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-51°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(14), two equivalent O(1), and two equivalent O(23) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the eighth Mn site, Mn(8) is bonded to one O(13), one O(9), two equivalent O(1), and two equivalent O(23) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the ninth Mn site, Mn(9) is bonded to one O(11), one O(12), one O(13), one O(14), one O(2), and one O(23) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the tenth Mn site, Mn(10) is bonded to one O(10), one O(15), one O(16), one O(24), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra,  a cornercorner with one Mg(1)O5 square pyramid,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the eleventh Mn site, Mn(11) is bonded to one O(1), one O(19), one O(20), one O(22), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the twelfth Mn site, Mn(12) is bonded to one O(17), one O(18), one O(21), one O(3), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(12)O6 octahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(11), one Mn(7), and one Mn(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(9) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(12), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(10), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(12) atoms. In the sixth O site, O(6) is bonded in a trigonal pyramidal geometry to one Mg(1), one Mn(6), and two equivalent Mn(12) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(2), and two equivalent Mn(11) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(11) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(8) and two equivalent Mn(10) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(7), and two equivalent Mn(10) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(9) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(9) atoms. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(8) and two equivalent Mn(9) atoms. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Mn(7) and two equivalent Mn(9) atoms. In the fifteenth O site, O(15) is bonded in a trigonal non-coplanar geometry to one Mn(5) and two equivalent Mn(10) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Mn(6) and two equivalent Mn(10) atoms. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(12) atoms. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(12) atoms. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(11) atoms. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(11) atoms. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Mg(1), one Mn(1), one Mn(12), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded to one K(1), one Mn(11), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OKMn3 trigonal pyramids. In the twenty-third O site, O(23) is bonded to one K(1), one Mn(7), one Mn(8), and one Mn(9) atom to form a mixture of distorted edge and corner-sharing OKMn3 trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Mg(1), one Mn(10), one Mn(5), and one Mn(6) atom. is represented by the CIF file [CIF]
data_KMgMn16O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   9.647
_cell_length_c   10.275
_cell_angle_alpha   88.870
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   588.213
_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
  K  K0  1  1.000  0.503  0.525  1.0
  Mg  Mg1  1  0.500  0.478  0.347  1.0
  Mn  Mn2  1  0.500  0.166  0.353  1.0
  Mn  Mn3  1  1.000  0.175  0.357  1.0
  Mn  Mn4  1  0.500  0.347  0.834  1.0
  Mn  Mn5  1  1.000  0.343  0.837  1.0
  Mn  Mn6  1  0.000  0.649  0.164  1.0
  Mn  Mn7  1  0.500  0.665  0.150  1.0
  Mn  Mn8  1  0.000  0.833  0.647  1.0
  Mn  Mn9  1  0.500  0.831  0.646  1.0
  Mn  Mn10  1  0.749  0.673  0.850  1.0
  Mn  Mn11  1  0.251  0.673  0.850  1.0
  Mn  Mn12  1  0.748  0.842  0.339  1.0
  Mn  Mn13  1  0.252  0.842  0.339  1.0
  Mn  Mn14  1  0.750  0.156  0.663  1.0
  Mn  Mn15  1  0.250  0.156  0.663  1.0
  Mn  Mn16  1  0.751  0.324  0.142  1.0
  Mn  Mn17  1  0.249  0.324  0.142  1.0
  O  O18  1  0.749  0.958  0.646  1.0
  O  O19  1  0.251  0.958  0.646  1.0
  O  O20  1  0.747  0.680  0.036  1.0
  O  O21  1  0.253  0.680  0.036  1.0
  O  O22  1  0.752  0.322  0.956  1.0
  O  O23  1  0.248  0.321  0.956  1.0
  O  O24  1  0.747  0.040  0.352  1.0
  O  O25  1  0.253  0.040  0.352  1.0
  O  O26  1  0.000  0.452  0.150  1.0
  O  O27  1  0.500  0.458  0.148  1.0
  O  O28  1  1.000  0.186  0.544  1.0
  O  O29  1  0.500  0.184  0.543  1.0
  O  O30  1  0.500  0.816  0.458  1.0
  O  O31  1  0.000  0.813  0.458  1.0
  O  O32  1  0.500  0.545  0.841  1.0
  O  O33  1  0.000  0.544  0.842  1.0
  O  O34  1  0.500  0.804  0.834  1.0
  O  O35  1  1.000  0.805  0.835  1.0
  O  O36  1  0.000  0.840  0.216  1.0
  O  O37  1  0.500  0.852  0.211  1.0
  O  O38  1  0.000  0.195  0.168  1.0
  O  O39  1  0.500  0.194  0.162  1.0
  O  O40  1  0.500  0.152  0.786  1.0
  O  O41  1  1.000  0.149  0.787  1.0
  O  O42  1  0.728  0.316  0.343  1.0
  O  O43  1  0.272  0.316  0.343  1.0
  O  O44  1  0.757  0.351  0.707  1.0
  O  O45  1  0.243  0.351  0.707  1.0
  O  O46  1  0.752  0.699  0.657  1.0
  O  O47  1  0.248  0.699  0.657  1.0
  O  O48  1  0.727  0.638  0.294  1.0
  O  O49  1  0.273  0.638  0.294  1.0
[/CIF]
.
The material described by KMgMn16O32 crystallizes in the monoclinic Pm space group. K(1) is bonded in a 10-coordinate geometry to one O(10), one O(7), two equivalent O(21), two equivalent O(22), two equivalent O(23), and two equivalent O(24) atoms. Mg(1) is bonded to one O(6), two equivalent O(21), and two equivalent O(24) atoms to form MgO5 square pyramids that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(12)O6 octahedra, and  a faceface with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-47°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(18), one O(8), two equivalent O(21), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, edges with two equivalent Mn(12)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 50-52°. In the second Mn site, Mn(2) is bonded to one O(17), one O(7), two equivalent O(21), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(10)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Mn site, Mn(3) is bonded to one O(11), one O(19), two equivalent O(22), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(20), two equivalent O(22), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fifth Mn site, Mn(5) is bonded to one O(15), one O(5), two equivalent O(2), and two equivalent O(24) atoms to form MnO6 octahedra that share corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, edges with two equivalent Mn(10)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the sixth Mn site, Mn(6) is bonded to one O(16), one O(6), two equivalent O(2), and two equivalent O(24) atoms to form MnO6 octahedra that share corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra, edges with two equivalent Mn(10)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and  a faceface with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-51°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(14), two equivalent O(1), and two equivalent O(23) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the eighth Mn site, Mn(8) is bonded to one O(13), one O(9), two equivalent O(1), and two equivalent O(23) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the ninth Mn site, Mn(9) is bonded to one O(11), one O(12), one O(13), one O(14), one O(2), and one O(23) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the tenth Mn site, Mn(10) is bonded to one O(10), one O(15), one O(16), one O(24), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(7)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra,  a cornercorner with one Mg(1)O5 square pyramid,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the eleventh Mn site, Mn(11) is bonded to one O(1), one O(19), one O(20), one O(22), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the twelfth Mn site, Mn(12) is bonded to one O(17), one O(18), one O(21), one O(3), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Mn(12)O6 octahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(11), one Mn(7), and one Mn(8) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(9) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(12), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(10), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(12) atoms. In the sixth O site, O(6) is bonded in a trigonal pyramidal geometry to one Mg(1), one Mn(6), and two equivalent Mn(12) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(2), and two equivalent Mn(11) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(11) atoms. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(8) and two equivalent Mn(10) atoms. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one K(1), one Mn(7), and two equivalent Mn(10) atoms. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(9) atoms. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mn(4) and two equivalent Mn(9) atoms. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(8) and two equivalent Mn(9) atoms. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Mn(7) and two equivalent Mn(9) atoms. In the fifteenth O site, O(15) is bonded in a trigonal non-coplanar geometry to one Mn(5) and two equivalent Mn(10) atoms. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Mn(6) and two equivalent Mn(10) atoms. In the seventeenth O site, O(17) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(12) atoms. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(12) atoms. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3) and two equivalent Mn(11) atoms. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4) and two equivalent Mn(11) atoms. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Mg(1), one Mn(1), one Mn(12), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded to one K(1), one Mn(11), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OKMn3 trigonal pyramids. In the twenty-third O site, O(23) is bonded to one K(1), one Mn(7), one Mn(8), and one Mn(9) atom to form a mixture of distorted edge and corner-sharing OKMn3 trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Mg(1), one Mn(10), one Mn(5), and one Mn(6) atom. is represented by the CIF file [CIF]
data_KMgMn16O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   9.647
_cell_length_c   10.275
_cell_angle_alpha   88.870
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   588.213
_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
  K  K0  1  1.000  0.503  0.525  1.0
  Mg  Mg1  1  0.500  0.478  0.347  1.0
  Mn  Mn2  1  0.500  0.166  0.353  1.0
  Mn  Mn3  1  1.000  0.175  0.357  1.0
  Mn  Mn4  1  0.500  0.347  0.834  1.0
  Mn  Mn5  1  1.000  0.343  0.837  1.0
  Mn  Mn6  1  0.000  0.649  0.164  1.0
  Mn  Mn7  1  0.500  0.665  0.150  1.0
  Mn  Mn8  1  0.000  0.833  0.647  1.0
  Mn  Mn9  1  0.500  0.831  0.646  1.0
  Mn  Mn10  1  0.749  0.673  0.850  1.0
  Mn  Mn11  1  0.251  0.673  0.850  1.0
  Mn  Mn12  1  0.748  0.842  0.339  1.0
  Mn  Mn13  1  0.252  0.842  0.339  1.0
  Mn  Mn14  1  0.750  0.156  0.663  1.0
  Mn  Mn15  1  0.250  0.156  0.663  1.0
  Mn  Mn16  1  0.751  0.324  0.142  1.0
  Mn  Mn17  1  0.249  0.324  0.142  1.0
  O  O18  1  0.749  0.958  0.646  1.0
  O  O19  1  0.251  0.958  0.646  1.0
  O  O20  1  0.747  0.680  0.036  1.0
  O  O21  1  0.253  0.680  0.036  1.0
  O  O22  1  0.752  0.322  0.956  1.0
  O  O23  1  0.248  0.321  0.956  1.0
  O  O24  1  0.747  0.040  0.352  1.0
  O  O25  1  0.253  0.040  0.352  1.0
  O  O26  1  0.000  0.452  0.150  1.0
  O  O27  1  0.500  0.458  0.148  1.0
  O  O28  1  1.000  0.186  0.544  1.0
  O  O29  1  0.500  0.184  0.543  1.0
  O  O30  1  0.500  0.816  0.458  1.0
  O  O31  1  0.000  0.813  0.458  1.0
  O  O32  1  0.500  0.545  0.841  1.0
  O  O33  1  0.000  0.544  0.842  1.0
  O  O34  1  0.500  0.804  0.834  1.0
  O  O35  1  1.000  0.805  0.835  1.0
  O  O36  1  0.000  0.840  0.216  1.0
  O  O37  1  0.500  0.852  0.211  1.0
  O  O38  1  0.000  0.195  0.168  1.0
  O  O39  1  0.500  0.194  0.162  1.0
  O  O40  1  0.500  0.152  0.786  1.0
  O  O41  1  1.000  0.149  0.787  1.0
  O  O42  1  0.728  0.316  0.343  1.0
  O  O43  1  0.272  0.316  0.343  1.0
  O  O44  1  0.757  0.351  0.707  1.0
  O  O45  1  0.243  0.351  0.707  1.0
  O  O46  1  0.752  0.699  0.657  1.0
  O  O47  1  0.248  0.699  0.657  1.0
  O  O48  1  0.727  0.638  0.294  1.0
  O  O49  1  0.273  0.638  0.294  1.0
[/CIF]
.