The material described by Li5Fe6(BO3)6 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(6), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(14), one O(3), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(15), one O(2), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(12), one O(7), and two equivalent O(11) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(13), one O(8), and two equivalent O(11) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(15), one O(5), and one O(6) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(13), one O(2), and one O(3) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(6), 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(5), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(4) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one B(5) atom. In the second O site, O(2) is bonded to one Li(3), two equivalent Fe(3), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(13)LiFe2B tetrahedra. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(3), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and corners with two equivalent O(2)LiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), and one B(5) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(11)Li2FeB tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(4)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, and  an edgeedge with one O(14)LiFe2B tetrahedra. In the seventh O site, O(7) is bonded to one Li(4), two equivalent Fe(1), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, and corners with two equivalent O(8)LiFe2B tetrahedra. In the eighth O site, O(8) is bonded to one Li(5), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, and corners with two equivalent O(7)LiFe2B tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one B(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(4), one Li(5), one Fe(2), and one B(5) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(11)Li2FeB tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Fe(3), and one B(3) atom. In the thirteenth O site, O(13) is bonded to one Li(5), two equivalent Fe(3), and one B(4) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(2)LiFe2B tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), two equivalent Fe(2), and one B(3) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, and  an edgeedge with one O(6)LiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), two equivalent Fe(2), and one B(4) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and corners with two equivalent O(6)LiFe2B tetrahedra. is represented by the CIF card [CIF]
data_Li5Fe6(BO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.770
_cell_length_b   8.770
_cell_length_c   8.248
_cell_angle_alpha   62.364
_cell_angle_beta   62.364
_cell_angle_gamma   41.650
_symmetry_Int_Tables_number   1
_cell_volume   365.989
_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  0.242  0.242  0.301  1.0
  Li  Li1  1  0.400  0.400  0.716  1.0
  Li  Li2  1  0.901  0.901  0.714  1.0
  Li  Li3  1  0.608  0.608  0.981  1.0
  Li  Li4  1  0.109  0.109  0.985  1.0
  Fe  Fe5  1  0.682  0.169  0.015  1.0
  Fe  Fe6  1  0.169  0.682  0.015  1.0
  Fe  Fe7  1  0.511  0.998  0.623  1.0
  Fe  Fe8  1  0.998  0.511  0.623  1.0
  Fe  Fe9  1  0.326  0.815  0.360  1.0
  Fe  Fe10  1  0.815  0.326  0.360  1.0
  B  B11  1  0.083  0.083  0.668  1.0
  B  B12  1  0.580  0.580  0.674  1.0
  B  B13  1  0.416  0.416  0.336  1.0
  B  B14  1  0.921  0.921  0.331  1.0
  B  B15  1  0.495  0.003  0.997  1.0
  B  B16  1  0.003  0.495  0.997  1.0
  O  O17  1  0.972  0.437  0.187  1.0
  O  O18  1  0.437  0.972  0.187  1.0
  O  O19  1  0.042  0.042  0.558  1.0
  O  O20  1  0.540  0.540  0.560  1.0
  O  O21  1  0.098  0.597  0.890  1.0
  O  O22  1  0.597  0.098  0.890  1.0
  O  O23  1  0.676  0.676  0.600  1.0
  O  O24  1  0.181  0.181  0.583  1.0
  O  O25  1  0.522  0.522  0.868  1.0
  O  O26  1  0.029  0.029  0.861  1.0
  O  O27  1  0.885  0.885  0.212  1.0
  O  O28  1  0.377  0.377  0.221  1.0
  O  O29  1  0.946  0.447  0.904  1.0
  O  O30  1  0.447  0.946  0.904  1.0
  O  O31  1  0.514  0.514  0.260  1.0
  O  O32  1  0.018  0.018  0.260  1.0
  O  O33  1  0.358  0.358  0.530  1.0
  O  O34  1  0.860  0.860  0.525  1.0
[/CIF]
.
The material described by Li5Fe6(BO3)6 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(6), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(14), one O(3), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(15), one O(2), and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(12), one O(7), and two equivalent O(11) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(13), one O(8), and two equivalent O(11) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(15), one O(5), and one O(6) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(13), one O(2), and one O(3) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(6), 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(5), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(4) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one B(5) atom. In the second O site, O(2) is bonded to one Li(3), two equivalent Fe(3), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(13)LiFe2B tetrahedra. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(3), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and corners with two equivalent O(2)LiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), and one B(5) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(11)Li2FeB tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(4)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, and  an edgeedge with one O(14)LiFe2B tetrahedra. In the seventh O site, O(7) is bonded to one Li(4), two equivalent Fe(1), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, and corners with two equivalent O(8)LiFe2B tetrahedra. In the eighth O site, O(8) is bonded to one Li(5), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, and corners with two equivalent O(7)LiFe2B tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one B(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(4), one Li(5), one Fe(2), and one B(5) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(11)Li2FeB tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Fe(3), and one B(3) atom. In the thirteenth O site, O(13) is bonded to one Li(5), two equivalent Fe(3), and one B(4) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B tetrahedra, and  an edgeedge with one O(2)LiFe2B tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(2), two equivalent Fe(2), and one B(3) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, and  an edgeedge with one O(6)LiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), two equivalent Fe(2), and one B(4) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(2)LiFe2B tetrahedra, corners with two equivalent O(11)Li2FeB tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and corners with two equivalent O(6)LiFe2B tetrahedra. is represented by the CIF card [CIF]
data_Li5Fe6(BO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.770
_cell_length_b   8.770
_cell_length_c   8.248
_cell_angle_alpha   62.364
_cell_angle_beta   62.364
_cell_angle_gamma   41.650
_symmetry_Int_Tables_number   1
_cell_volume   365.989
_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  0.242  0.242  0.301  1.0
  Li  Li1  1  0.400  0.400  0.716  1.0
  Li  Li2  1  0.901  0.901  0.714  1.0
  Li  Li3  1  0.608  0.608  0.981  1.0
  Li  Li4  1  0.109  0.109  0.985  1.0
  Fe  Fe5  1  0.682  0.169  0.015  1.0
  Fe  Fe6  1  0.169  0.682  0.015  1.0
  Fe  Fe7  1  0.511  0.998  0.623  1.0
  Fe  Fe8  1  0.998  0.511  0.623  1.0
  Fe  Fe9  1  0.326  0.815  0.360  1.0
  Fe  Fe10  1  0.815  0.326  0.360  1.0
  B  B11  1  0.083  0.083  0.668  1.0
  B  B12  1  0.580  0.580  0.674  1.0
  B  B13  1  0.416  0.416  0.336  1.0
  B  B14  1  0.921  0.921  0.331  1.0
  B  B15  1  0.495  0.003  0.997  1.0
  B  B16  1  0.003  0.495  0.997  1.0
  O  O17  1  0.972  0.437  0.187  1.0
  O  O18  1  0.437  0.972  0.187  1.0
  O  O19  1  0.042  0.042  0.558  1.0
  O  O20  1  0.540  0.540  0.560  1.0
  O  O21  1  0.098  0.597  0.890  1.0
  O  O22  1  0.597  0.098  0.890  1.0
  O  O23  1  0.676  0.676  0.600  1.0
  O  O24  1  0.181  0.181  0.583  1.0
  O  O25  1  0.522  0.522  0.868  1.0
  O  O26  1  0.029  0.029  0.861  1.0
  O  O27  1  0.885  0.885  0.212  1.0
  O  O28  1  0.377  0.377  0.221  1.0
  O  O29  1  0.946  0.447  0.904  1.0
  O  O30  1  0.447  0.946  0.904  1.0
  O  O31  1  0.514  0.514  0.260  1.0
  O  O32  1  0.018  0.018  0.260  1.0
  O  O33  1  0.358  0.358  0.530  1.0
  O  O34  1  0.860  0.860  0.525  1.0
[/CIF]
.