The crystal structure described by LiFe2(BO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(22), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids,  a cornercorner with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(14), one O(20), one O(24), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and corners with two equivalent Fe(1)O5 trigonal bipyramids. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(19), one O(24), and one O(6) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(7), and one B(3) atom to form distorted OLi2FeB trigonal pyramids that share  a cornercorner with one O(8)LiFe2B tetrahedra and  a cornercorner with one O(11)Li2FeB trigonal pyramid. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Fe(3), one Fe(6), and one B(2) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Fe(2), and one B(6) atom to form distorted OLi2FeB trigonal pyramids that share  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and  a cornercorner with one O(5)Li2FeB trigonal pyramid. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Fe(5), one Fe(8), and one B(8) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(6) and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(4), one Fe(5), one Fe(8), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.250
_cell_length_b   9.087
_cell_length_c   10.204
_cell_angle_alpha   89.213
_cell_angle_beta   89.952
_cell_angle_gamma   89.525
_symmetry_Int_Tables_number   1
_cell_volume   486.745
_cell_formula_units_Z   4
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  0.180  0.166  0.157  1.0
  Li  Li1  1  0.321  0.330  0.417  1.0
  Li  Li2  1  0.336  0.328  0.908  1.0
  Li  Li3  1  0.660  0.677  0.656  1.0
  Fe  Fe4  1  0.150  0.848  0.629  1.0
  Fe  Fe5  1  0.183  0.507  0.132  1.0
  Fe  Fe6  1  0.319  0.991  0.874  1.0
  Fe  Fe7  1  0.330  0.673  0.377  1.0
  Fe  Fe8  1  0.682  0.333  0.631  1.0
  Fe  Fe9  1  0.669  0.994  0.129  1.0
  Fe  Fe10  1  0.838  0.147  0.384  1.0
  Fe  Fe11  1  0.828  0.507  0.889  1.0
  B  B12  1  0.176  0.504  0.620  1.0
  B  B13  1  0.165  0.837  0.131  1.0
  B  B14  1  0.343  0.999  0.371  1.0
  B  B15  1  0.333  0.662  0.871  1.0
  B  B16  1  0.654  0.000  0.635  1.0
  B  B17  1  0.676  0.324  0.124  1.0
  B  B18  1  0.827  0.496  0.384  1.0
  B  B19  1  0.820  0.167  0.881  1.0
  O  O20  1  0.091  0.499  0.354  1.0
  O  O21  1  0.082  0.159  0.887  1.0
  O  O22  1  0.195  0.794  0.847  1.0
  O  O23  1  0.236  0.874  0.424  1.0
  O  O24  1  0.213  0.132  0.363  1.0
  O  O25  1  0.207  0.538  0.919  1.0
  O  O26  1  0.323  0.377  0.620  1.0
  O  O27  1  0.308  0.960  0.083  1.0
  O  O28  1  0.285  0.638  0.583  1.0
  O  O29  1  0.292  0.716  0.182  1.0
  O  O30  1  0.411  0.323  0.116  1.0
  O  O31  1  0.407  0.007  0.687  1.0
  O  O32  1  0.589  0.992  0.321  1.0
  O  O33  1  0.584  0.657  0.842  1.0
  O  O34  1  0.695  0.293  0.831  1.0
  O  O35  1  0.720  0.362  0.426  1.0
  O  O36  1  0.679  0.619  0.379  1.0
  O  O37  1  0.666  0.054  0.929  1.0
  O  O38  1  0.815  0.444  0.089  1.0
  O  O39  1  0.781  0.871  0.626  1.0
  O  O40  1  0.763  0.131  0.589  1.0
  O  O41  1  0.807  0.193  0.163  1.0
  O  O42  1  0.909  0.845  0.125  1.0
  O  O43  1  0.919  0.499  0.656  1.0
[/CIF]
.
The crystal structure described by LiFe2(BO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(22), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids,  a cornercorner with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(15), one O(2), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(14), one O(20), one O(24), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and corners with two equivalent Fe(1)O5 trigonal bipyramids. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(20), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(19), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(2), one O(3), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(4), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(15), one O(16), one O(21), one O(24), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(13), one O(18), one O(22), one O(23), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(16), one O(21), one O(22), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the eighth Fe site, Fe(8) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(19), one O(24), and one O(6) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(24), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(23), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(3), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(20), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(11), one O(19), and one O(22) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(16), and one O(17) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(2) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one B(8) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(7), and one B(3) atom to form distorted OLi2FeB trigonal pyramids that share  a cornercorner with one O(8)LiFe2B tetrahedra and  a cornercorner with one O(11)Li2FeB trigonal pyramid. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(8), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(5), and one B(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Fe(3), one Fe(6), and one B(2) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Fe(2), and one B(6) atom to form distorted OLi2FeB trigonal pyramids that share  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and  a cornercorner with one O(5)Li2FeB trigonal pyramid. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(6), one Fe(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Fe(8), and one B(4) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Fe(5), one Fe(8), and one B(8) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(5), one Fe(7), and one B(7) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one B(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(7), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Fe(6), one Fe(7), and one B(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(6) and one B(2) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(4), one Fe(5), one Fe(8), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.250
_cell_length_b   9.087
_cell_length_c   10.204
_cell_angle_alpha   89.213
_cell_angle_beta   89.952
_cell_angle_gamma   89.525
_symmetry_Int_Tables_number   1
_cell_volume   486.745
_cell_formula_units_Z   4
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  0.180  0.166  0.157  1.0
  Li  Li1  1  0.321  0.330  0.417  1.0
  Li  Li2  1  0.336  0.328  0.908  1.0
  Li  Li3  1  0.660  0.677  0.656  1.0
  Fe  Fe4  1  0.150  0.848  0.629  1.0
  Fe  Fe5  1  0.183  0.507  0.132  1.0
  Fe  Fe6  1  0.319  0.991  0.874  1.0
  Fe  Fe7  1  0.330  0.673  0.377  1.0
  Fe  Fe8  1  0.682  0.333  0.631  1.0
  Fe  Fe9  1  0.669  0.994  0.129  1.0
  Fe  Fe10  1  0.838  0.147  0.384  1.0
  Fe  Fe11  1  0.828  0.507  0.889  1.0
  B  B12  1  0.176  0.504  0.620  1.0
  B  B13  1  0.165  0.837  0.131  1.0
  B  B14  1  0.343  0.999  0.371  1.0
  B  B15  1  0.333  0.662  0.871  1.0
  B  B16  1  0.654  0.000  0.635  1.0
  B  B17  1  0.676  0.324  0.124  1.0
  B  B18  1  0.827  0.496  0.384  1.0
  B  B19  1  0.820  0.167  0.881  1.0
  O  O20  1  0.091  0.499  0.354  1.0
  O  O21  1  0.082  0.159  0.887  1.0
  O  O22  1  0.195  0.794  0.847  1.0
  O  O23  1  0.236  0.874  0.424  1.0
  O  O24  1  0.213  0.132  0.363  1.0
  O  O25  1  0.207  0.538  0.919  1.0
  O  O26  1  0.323  0.377  0.620  1.0
  O  O27  1  0.308  0.960  0.083  1.0
  O  O28  1  0.285  0.638  0.583  1.0
  O  O29  1  0.292  0.716  0.182  1.0
  O  O30  1  0.411  0.323  0.116  1.0
  O  O31  1  0.407  0.007  0.687  1.0
  O  O32  1  0.589  0.992  0.321  1.0
  O  O33  1  0.584  0.657  0.842  1.0
  O  O34  1  0.695  0.293  0.831  1.0
  O  O35  1  0.720  0.362  0.426  1.0
  O  O36  1  0.679  0.619  0.379  1.0
  O  O37  1  0.666  0.054  0.929  1.0
  O  O38  1  0.815  0.444  0.089  1.0
  O  O39  1  0.781  0.871  0.626  1.0
  O  O40  1  0.763  0.131  0.589  1.0
  O  O41  1  0.807  0.193  0.163  1.0
  O  O42  1  0.909  0.845  0.125  1.0
  O  O43  1  0.919  0.499  0.656  1.0
[/CIF]
.