The compound described by NaMn8O16 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to one O(26), one O(28), one O(30), and one O(32) atom. In the second Na site, Na(2) is bonded in a square co-planar geometry to one O(17), one O(20), one O(22), and one O(23) atom. There are sixteen inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(22), one O(25), one O(26), 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 50-51°. In the second Mn site, Mn(2) is bonded to one O(11), one O(21), one O(25), one O(26), 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 50-51°. In the third Mn site, Mn(3) is bonded to one O(15), one O(23), one O(27), one O(28), one O(5), and one O(6) atom 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(16), one O(24), one O(27), one O(28), one O(5), and one O(6) atom 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(19), one O(3), one O(31), one O(32), one O(4), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(20), one O(3), one O(31), one O(32), and one O(4) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(14), one O(18), one O(2), one O(29), and one O(30) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(13), one O(17), one O(2), one O(29), and one O(30) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the ninth Mn site, Mn(9) is bonded to one O(15), one O(16), one O(17), one O(18), one O(29), and one O(3) 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(15), one O(16), one O(17), one O(18), one O(30), and one O(4) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the eleventh Mn site, Mn(11) is bonded to one O(13), one O(14), one O(19), one O(20), one O(31), and one O(7) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the twelfth Mn site, Mn(12) is bonded to one O(13), one O(14), one O(19), one O(20), one O(32), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the thirteenth Mn site, Mn(13) is bonded to one O(1), one O(11), one O(12), one O(23), one O(24), and one O(27) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourteenth Mn site, Mn(14) is bonded to one O(11), one O(12), one O(2), one O(23), one O(24), and one O(28) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fifteenth Mn site, Mn(15) is bonded to one O(10), one O(21), one O(22), one O(25), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the sixteenth Mn site, Mn(16) is bonded to one O(10), one O(21), one O(22), one O(26), one O(6), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(13), 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(14), 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(5), one Mn(6), and one Mn(9) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(10), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(15), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(16), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(11), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(12), and one Mn(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(15), one Mn(16), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(15), one Mn(16), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(13), one Mn(14), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(1), one Mn(13), and one Mn(14) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(7) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Mn(10), one Mn(3), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded to one Na(2), one Mn(10), one Mn(8), and one Mn(9) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(5) atom. In the twentieth O site, O(20) is bonded to one Na(2), one Mn(11), one Mn(12), and one Mn(6) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-first O site, O(21) is bonded in a distorted trigonal non-coplanar geometry to one Mn(15), one Mn(16), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded to one Na(2), one Mn(1), one Mn(15), and one Mn(16) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O site, O(23) is bonded to one Na(2), one Mn(13), one Mn(14), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Mn(13), one Mn(14), and one Mn(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(15), and one Mn(2) atom. In the twenty-sixth O site, O(26) is bonded to one Na(1), one Mn(1), one Mn(16), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Mn(13), one Mn(3), and one Mn(4) atom. In the twenty-eighth O site, O(28) is bonded to one Na(1), one Mn(14), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal non-coplanar geometry to one Mn(7), one Mn(8), and one Mn(9) atom. In the thirtieth O site, O(30) is bonded to one Na(1), one Mn(10), one Mn(7), and one Mn(8) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirty-first O site, O(31) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(5), and one Mn(6) atom. In the thirty-second O site, O(32) is bonded to one Na(1), one Mn(12), one Mn(5), and one Mn(6) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. is represented by the CIF file [CIF]
data_NaMn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   9.924
_cell_length_c   10.019
_cell_angle_alpha   89.335
_cell_angle_beta   90.108
_cell_angle_gamma   90.103
_symmetry_Int_Tables_number   1
_cell_volume   585.708
_cell_formula_units_Z   2
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
  Na  Na0  1  0.250  0.493  0.501  1.0
  Na  Na1  1  0.500  0.994  0.001  1.0
  Mn  Mn2  1  0.499  0.341  0.836  1.0
  Mn  Mn3  1  0.997  0.341  0.835  1.0
  Mn  Mn4  1  0.501  0.824  0.649  1.0
  Mn  Mn5  1  0.999  0.824  0.651  1.0
  Mn  Mn6  1  0.003  0.159  0.351  1.0
  Mn  Mn7  1  0.502  0.160  0.352  1.0
  Mn  Mn8  1  0.999  0.645  0.165  1.0
  Mn  Mn9  1  0.500  0.644  0.167  1.0
  Mn  Mn10  1  0.751  0.842  0.335  1.0
  Mn  Mn11  1  0.249  0.843  0.335  1.0
  Mn  Mn12  1  0.751  0.323  0.151  1.0
  Mn  Mn13  1  0.249  0.323  0.149  1.0
  Mn  Mn14  1  0.749  0.659  0.851  1.0
  Mn  Mn15  1  0.250  0.659  0.851  1.0
  Mn  Mn16  1  0.751  0.145  0.665  1.0
  Mn  Mn17  1  0.250  0.144  0.667  1.0
  O  O18  1  0.747  0.664  0.043  1.0
  O  O19  1  0.252  0.665  0.043  1.0
  O  O20  1  0.750  0.036  0.345  1.0
  O  O21  1  0.253  0.036  0.342  1.0
  O  O22  1  0.751  0.948  0.660  1.0
  O  O23  1  0.250  0.950  0.662  1.0
  O  O24  1  0.748  0.319  0.958  1.0
  O  O25  1  0.249  0.324  0.957  1.0
  O  O26  1  0.006  0.165  0.542  1.0
  O  O27  1  0.500  0.165  0.545  1.0
  O  O28  1  0.999  0.536  0.843  1.0
  O  O29  1  0.500  0.536  0.842  1.0
  O  O30  1  0.501  0.449  0.161  1.0
  O  O31  1  0.000  0.446  0.159  1.0
  O  O32  1  0.499  0.822  0.457  1.0
  O  O33  1  0.001  0.822  0.458  1.0
  O  O34  1  0.500  0.841  0.204  1.0
  O  O35  1  0.999  0.850  0.211  1.0
  O  O36  1  1.000  0.193  0.157  1.0
  O  O37  1  0.501  0.188  0.158  1.0
  O  O38  1  0.999  0.148  0.794  1.0
  O  O39  1  0.493  0.148  0.801  1.0
  O  O40  1  0.501  0.791  0.844  1.0
  O  O41  1  0.001  0.789  0.844  1.0
  O  O42  1  0.748  0.345  0.710  1.0
  O  O43  1  0.249  0.341  0.704  1.0
  O  O44  1  0.750  0.694  0.658  1.0
  O  O45  1  0.248  0.689  0.658  1.0
  O  O46  1  0.749  0.649  0.296  1.0
  O  O47  1  0.251  0.648  0.298  1.0
  O  O48  1  0.752  0.289  0.343  1.0
  O  O49  1  0.252  0.291  0.343  1.0
[/CIF]
.
The compound described by NaMn8O16 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to one O(26), one O(28), one O(30), and one O(32) atom. In the second Na site, Na(2) is bonded in a square co-planar geometry to one O(17), one O(20), one O(22), and one O(23) atom. There are sixteen inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(22), one O(25), one O(26), 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 50-51°. In the second Mn site, Mn(2) is bonded to one O(11), one O(21), one O(25), one O(26), 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 50-51°. In the third Mn site, Mn(3) is bonded to one O(15), one O(23), one O(27), one O(28), one O(5), and one O(6) atom 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(16), one O(24), one O(27), one O(28), one O(5), and one O(6) atom 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(19), one O(3), one O(31), one O(32), one O(4), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(20), one O(3), one O(31), one O(32), and one O(4) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(14), one O(18), one O(2), one O(29), and one O(30) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the eighth Mn site, Mn(8) is bonded to one O(1), one O(13), one O(17), one O(2), one O(29), and one O(30) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the ninth Mn site, Mn(9) is bonded to one O(15), one O(16), one O(17), one O(18), one O(29), and one O(3) 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(15), one O(16), one O(17), one O(18), one O(30), and one O(4) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the eleventh Mn site, Mn(11) is bonded to one O(13), one O(14), one O(19), one O(20), one O(31), and one O(7) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the twelfth Mn site, Mn(12) is bonded to one O(13), one O(14), one O(19), one O(20), one O(32), and one O(8) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the thirteenth Mn site, Mn(13) is bonded to one O(1), one O(11), one O(12), one O(23), one O(24), and one O(27) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourteenth Mn site, Mn(14) is bonded to one O(11), one O(12), one O(2), one O(23), one O(24), and one O(28) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the fifteenth Mn site, Mn(15) is bonded to one O(10), one O(21), one O(22), one O(25), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the sixteenth Mn site, Mn(16) is bonded to one O(10), one O(21), one O(22), one O(26), one O(6), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(13), 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(14), 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(5), one Mn(6), and one Mn(9) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(10), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(15), one Mn(3), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(16), one Mn(3), and one Mn(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(11), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(12), and one Mn(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(15), one Mn(16), and one Mn(5) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Mn(15), one Mn(16), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(13), one Mn(14), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Mn(1), one Mn(13), and one Mn(14) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(7) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Mn(10), one Mn(3), and one Mn(9) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(9) atom. In the seventeenth O site, O(17) is bonded to one Na(2), one Mn(10), one Mn(8), and one Mn(9) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Mn(10), one Mn(7), and one Mn(9) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(5) atom. In the twentieth O site, O(20) is bonded to one Na(2), one Mn(11), one Mn(12), and one Mn(6) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-first O site, O(21) is bonded in a distorted trigonal non-coplanar geometry to one Mn(15), one Mn(16), and one Mn(2) atom. In the twenty-second O site, O(22) is bonded to one Na(2), one Mn(1), one Mn(15), and one Mn(16) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O site, O(23) is bonded to one Na(2), one Mn(13), one Mn(14), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Mn(13), one Mn(14), and one Mn(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(15), and one Mn(2) atom. In the twenty-sixth O site, O(26) is bonded to one Na(1), one Mn(1), one Mn(16), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Mn(13), one Mn(3), and one Mn(4) atom. In the twenty-eighth O site, O(28) is bonded to one Na(1), one Mn(14), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal non-coplanar geometry to one Mn(7), one Mn(8), and one Mn(9) atom. In the thirtieth O site, O(30) is bonded to one Na(1), one Mn(10), one Mn(7), and one Mn(8) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirty-first O site, O(31) is bonded in a distorted trigonal non-coplanar geometry to one Mn(11), one Mn(5), and one Mn(6) atom. In the thirty-second O site, O(32) is bonded to one Na(1), one Mn(12), one Mn(5), and one Mn(6) atom to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. is represented by the CIF file [CIF]
data_NaMn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   9.924
_cell_length_c   10.019
_cell_angle_alpha   89.335
_cell_angle_beta   90.108
_cell_angle_gamma   90.103
_symmetry_Int_Tables_number   1
_cell_volume   585.708
_cell_formula_units_Z   2
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
  Na  Na0  1  0.250  0.493  0.501  1.0
  Na  Na1  1  0.500  0.994  0.001  1.0
  Mn  Mn2  1  0.499  0.341  0.836  1.0
  Mn  Mn3  1  0.997  0.341  0.835  1.0
  Mn  Mn4  1  0.501  0.824  0.649  1.0
  Mn  Mn5  1  0.999  0.824  0.651  1.0
  Mn  Mn6  1  0.003  0.159  0.351  1.0
  Mn  Mn7  1  0.502  0.160  0.352  1.0
  Mn  Mn8  1  0.999  0.645  0.165  1.0
  Mn  Mn9  1  0.500  0.644  0.167  1.0
  Mn  Mn10  1  0.751  0.842  0.335  1.0
  Mn  Mn11  1  0.249  0.843  0.335  1.0
  Mn  Mn12  1  0.751  0.323  0.151  1.0
  Mn  Mn13  1  0.249  0.323  0.149  1.0
  Mn  Mn14  1  0.749  0.659  0.851  1.0
  Mn  Mn15  1  0.250  0.659  0.851  1.0
  Mn  Mn16  1  0.751  0.145  0.665  1.0
  Mn  Mn17  1  0.250  0.144  0.667  1.0
  O  O18  1  0.747  0.664  0.043  1.0
  O  O19  1  0.252  0.665  0.043  1.0
  O  O20  1  0.750  0.036  0.345  1.0
  O  O21  1  0.253  0.036  0.342  1.0
  O  O22  1  0.751  0.948  0.660  1.0
  O  O23  1  0.250  0.950  0.662  1.0
  O  O24  1  0.748  0.319  0.958  1.0
  O  O25  1  0.249  0.324  0.957  1.0
  O  O26  1  0.006  0.165  0.542  1.0
  O  O27  1  0.500  0.165  0.545  1.0
  O  O28  1  0.999  0.536  0.843  1.0
  O  O29  1  0.500  0.536  0.842  1.0
  O  O30  1  0.501  0.449  0.161  1.0
  O  O31  1  0.000  0.446  0.159  1.0
  O  O32  1  0.499  0.822  0.457  1.0
  O  O33  1  0.001  0.822  0.458  1.0
  O  O34  1  0.500  0.841  0.204  1.0
  O  O35  1  0.999  0.850  0.211  1.0
  O  O36  1  1.000  0.193  0.157  1.0
  O  O37  1  0.501  0.188  0.158  1.0
  O  O38  1  0.999  0.148  0.794  1.0
  O  O39  1  0.493  0.148  0.801  1.0
  O  O40  1  0.501  0.791  0.844  1.0
  O  O41  1  0.001  0.789  0.844  1.0
  O  O42  1  0.748  0.345  0.710  1.0
  O  O43  1  0.249  0.341  0.704  1.0
  O  O44  1  0.750  0.694  0.658  1.0
  O  O45  1  0.248  0.689  0.658  1.0
  O  O46  1  0.749  0.649  0.296  1.0
  O  O47  1  0.251  0.648  0.298  1.0
  O  O48  1  0.752  0.289  0.343  1.0
  O  O49  1  0.252  0.291  0.343  1.0
[/CIF]
.