The material structure described by Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and  a cornercorner with one Fe(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(9)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(12), one O(14), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(11), one O(17), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(14), one O(16), one O(18), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(11), one O(15), one O(18), and one O(21) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Li(7)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(11), one O(13), one O(20), and one O(21) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(16), one O(18), and one O(2) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 trigonal pyramid. In the ninth Li site, Li(9) is bonded to one O(15), one O(19), one O(22), and one O(24) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, and  a cornercorner with one Fe(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(21), one O(23), one O(3), and one O(5) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(13), one O(15), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(17), and one O(19) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and  a cornercorner with one Li(9)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(20), one O(22), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, and  a cornercorner with one Li(9)O4 tetrahedra. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(21), and one O(24) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(5) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(14), one O(20), and one O(6) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(4) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(17), one O(18), and one O(22) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(13), one O(16), and one O(23) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(8), and one B(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(8), one Fe(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(3), one Fe(4), and one B(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one B(5) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one B(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one B(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(4), one Li(6), one Li(7), and one B(4) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(15)Li2FeB tetrahedra and  a cornercorner with one O(18)Li3B tetrahedra. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one B(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(2), and one B(8) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one B(5) atom. In the fifteenth O site, O(15) is bonded to one Li(6), one Li(9), one Fe(2), and one B(6) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one B(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(3), and one B(7) atom. In the eighteenth O site, O(18) is bonded to one Li(5), one Li(6), one Li(8), and one B(7) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(15)Li2FeB tetrahedra and  a cornercorner with one O(11)Li3B trigonal pyramid. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one Li(9), one Fe(3), and one B(4) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(7), one Fe(4), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Fe(1), and one B(3) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Li(9), one Fe(4), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(9), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9Fe4(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.306
_cell_length_b   8.355
_cell_length_c   8.837
_cell_angle_alpha   68.247
_cell_angle_beta   68.189
_cell_angle_gamma   74.482
_symmetry_Int_Tables_number   1
_cell_volume   522.762
_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
  Li  Li0  1  0.600  0.763  0.894  1.0
  Li  Li1  1  0.246  0.930  0.417  1.0
  Li  Li2  1  0.896  0.737  0.103  1.0
  Li  Li3  1  0.243  0.579  0.581  1.0
  Li  Li4  1  0.750  0.430  0.419  1.0
  Li  Li5  1  0.445  0.273  0.761  1.0
  Li  Li6  1  0.094  0.265  0.901  1.0
  Li  Li7  1  0.760  0.070  0.577  1.0
  Li  Li8  1  0.400  0.233  0.125  1.0
  Fe  Fe9  1  0.254  0.906  0.779  1.0
  Fe  Fe10  1  0.759  0.409  0.776  1.0
  Fe  Fe11  1  0.242  0.589  0.224  1.0
  Fe  Fe12  1  0.744  0.091  0.224  1.0
  B  B13  1  0.966  0.800  0.398  1.0
  B  B14  1  0.530  0.699  0.600  1.0
  B  B15  1  0.305  0.955  0.059  1.0
  B  B16  1  0.210  0.541  0.931  1.0
  B  B17  1  0.796  0.452  0.066  1.0
  B  B18  1  0.696  0.051  0.931  1.0
  B  B19  1  0.466  0.301  0.414  1.0
  B  B20  1  0.033  0.201  0.602  1.0
  O  O21  1  0.708  0.963  0.827  1.0
  O  O22  1  0.824  0.934  0.406  1.0
  O  O23  1  0.490  0.792  0.715  1.0
  O  O24  1  0.761  0.974  0.070  1.0
  O  O25  1  0.128  0.716  0.905  1.0
  O  O26  1  0.737  0.534  0.923  1.0
  O  O27  1  0.426  0.741  0.499  1.0
  O  O28  1  0.071  0.766  0.496  1.0
  O  O29  1  0.667  0.561  0.597  1.0
  O  O30  1  0.370  0.778  0.086  1.0
  O  O31  1  0.238  0.450  0.822  1.0
  O  O32  1  0.005  0.707  0.284  1.0
  O  O33  1  0.994  0.293  0.718  1.0
  O  O34  1  0.781  0.538  0.174  1.0
  O  O35  1  0.613  0.228  0.901  1.0
  O  O36  1  0.928  0.241  0.503  1.0
  O  O37  1  0.325  0.438  0.408  1.0
  O  O38  1  0.555  0.263  0.528  1.0
  O  O39  1  0.263  0.462  0.078  1.0
  O  O40  1  0.875  0.278  0.091  1.0
  O  O41  1  0.258  0.046  0.908  1.0
  O  O42  1  0.514  0.210  0.295  1.0
  O  O43  1  0.173  0.064  0.596  1.0
  O  O44  1  0.292  0.038  0.168  1.0
[/CIF]
.
The material structure described by Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and  a cornercorner with one Fe(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(9)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(12), one O(14), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(11), one O(17), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(14), one O(16), one O(18), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(11), one O(15), one O(18), and one O(21) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Li(7)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(11), one O(13), one O(20), and one O(21) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the eighth Li site, Li(8) is bonded to one O(1), one O(16), one O(18), and one O(2) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 trigonal pyramid. In the ninth Li site, Li(9) is bonded to one O(15), one O(19), one O(22), and one O(24) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, and  a cornercorner with one Fe(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(21), one O(23), one O(3), and one O(5) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(13), one O(15), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(17), and one O(19) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and  a cornercorner with one Li(9)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(20), one O(22), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, and  a cornercorner with one Li(9)O4 tetrahedra. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(7), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(21), and one O(24) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(5) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(14), one O(20), and one O(6) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(4) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(17), one O(18), and one O(22) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(13), one O(16), and one O(23) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(8), and one B(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(8), one Fe(4), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(3), one Fe(4), and one B(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one B(5) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one B(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one B(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(4), one Li(6), one Li(7), and one B(4) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(15)Li2FeB tetrahedra and  a cornercorner with one O(18)Li3B tetrahedra. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one B(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(7), one Fe(2), and one B(8) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one B(5) atom. In the fifteenth O site, O(15) is bonded to one Li(6), one Li(9), one Fe(2), and one B(6) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(5), one Li(8), and one B(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(3), and one B(7) atom. In the eighteenth O site, O(18) is bonded to one Li(5), one Li(6), one Li(8), and one B(7) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(15)Li2FeB tetrahedra and  a cornercorner with one O(11)Li3B trigonal pyramid. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one Li(9), one Fe(3), and one B(4) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Li(7), one Fe(4), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(6), one Li(7), one Fe(1), and one B(3) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Li(9), one Fe(4), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(9), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9Fe4(BO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.306
_cell_length_b   8.355
_cell_length_c   8.837
_cell_angle_alpha   68.247
_cell_angle_beta   68.189
_cell_angle_gamma   74.482
_symmetry_Int_Tables_number   1
_cell_volume   522.762
_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
  Li  Li0  1  0.600  0.763  0.894  1.0
  Li  Li1  1  0.246  0.930  0.417  1.0
  Li  Li2  1  0.896  0.737  0.103  1.0
  Li  Li3  1  0.243  0.579  0.581  1.0
  Li  Li4  1  0.750  0.430  0.419  1.0
  Li  Li5  1  0.445  0.273  0.761  1.0
  Li  Li6  1  0.094  0.265  0.901  1.0
  Li  Li7  1  0.760  0.070  0.577  1.0
  Li  Li8  1  0.400  0.233  0.125  1.0
  Fe  Fe9  1  0.254  0.906  0.779  1.0
  Fe  Fe10  1  0.759  0.409  0.776  1.0
  Fe  Fe11  1  0.242  0.589  0.224  1.0
  Fe  Fe12  1  0.744  0.091  0.224  1.0
  B  B13  1  0.966  0.800  0.398  1.0
  B  B14  1  0.530  0.699  0.600  1.0
  B  B15  1  0.305  0.955  0.059  1.0
  B  B16  1  0.210  0.541  0.931  1.0
  B  B17  1  0.796  0.452  0.066  1.0
  B  B18  1  0.696  0.051  0.931  1.0
  B  B19  1  0.466  0.301  0.414  1.0
  B  B20  1  0.033  0.201  0.602  1.0
  O  O21  1  0.708  0.963  0.827  1.0
  O  O22  1  0.824  0.934  0.406  1.0
  O  O23  1  0.490  0.792  0.715  1.0
  O  O24  1  0.761  0.974  0.070  1.0
  O  O25  1  0.128  0.716  0.905  1.0
  O  O26  1  0.737  0.534  0.923  1.0
  O  O27  1  0.426  0.741  0.499  1.0
  O  O28  1  0.071  0.766  0.496  1.0
  O  O29  1  0.667  0.561  0.597  1.0
  O  O30  1  0.370  0.778  0.086  1.0
  O  O31  1  0.238  0.450  0.822  1.0
  O  O32  1  0.005  0.707  0.284  1.0
  O  O33  1  0.994  0.293  0.718  1.0
  O  O34  1  0.781  0.538  0.174  1.0
  O  O35  1  0.613  0.228  0.901  1.0
  O  O36  1  0.928  0.241  0.503  1.0
  O  O37  1  0.325  0.438  0.408  1.0
  O  O38  1  0.555  0.263  0.528  1.0
  O  O39  1  0.263  0.462  0.078  1.0
  O  O40  1  0.875  0.278  0.091  1.0
  O  O41  1  0.258  0.046  0.908  1.0
  O  O42  1  0.514  0.210  0.295  1.0
  O  O43  1  0.173  0.064  0.596  1.0
  O  O44  1  0.292  0.038  0.168  1.0
[/CIF]
.