The 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 in a 4-coordinate geometry to one O(1), one O(19), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded to one O(22), one O(23), one O(3), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(16), and one O(17) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(7)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(21), one O(24), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(22), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(24), one O(4), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(16), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(15), one O(18), one O(20), and one O(9) atom to form edge-sharing FeO5 trigonal bipyramids. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(15), one O(18), one O(19), and one O(21) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(14), one O(17), one O(20), and one O(23) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the eighth Fe site, Fe(8) is bonded to one O(17), one O(19), one O(21), one O(23), and one O(3) 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 Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(7)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(3) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(6), and one O(8) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(17), and one O(19) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(15), one O(16), and one O(21) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(14), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(18), one O(20), and one O(24) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Fe(6), and one B(1) atom to form distorted OLi2FeB trigonal pyramids that share corners with two equivalent O(21)LiFe2B tetrahedra and  a cornercorner with one O(3)Li2FeB trigonal pyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one B(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(8), and one B(3) atom to form distorted OLi2FeB trigonal pyramids that share  a cornercorner with one O(21)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra, and  a cornercorner with one O(1)Li2FeB trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one Fe(1), one Fe(2), and one B(4) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(4), one Fe(2), one Fe(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(5) and one B(2) 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 in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(3), one Fe(4), and one B(3) atom. 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(5) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Fe(7) and one B(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(7) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one B(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(4), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(7), one Fe(8), and one B(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(1), one Fe(6), one Fe(8), and one B(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(8) atom. In the twenty-first O site, O(21) is bonded to one Li(4), one Fe(6), one Fe(8), and one B(6) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(7), one Fe(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one B(8) atom. is represented by the CIF file [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.323
_cell_length_b   8.991
_cell_length_c   9.988
_cell_angle_alpha   89.209
_cell_angle_beta   88.017
_cell_angle_gamma   89.814
_symmetry_Int_Tables_number   1
_cell_volume   477.683
_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  0.667  0.990  0.848  1.0
  Li  Li1  1  0.345  0.000  0.097  1.0
  Li  Li2  1  0.161  0.490  0.856  1.0
  Li  Li3  1  0.358  0.006  0.580  1.0
  Fe  Fe4  1  0.837  0.827  0.125  1.0
  Fe  Fe5  1  0.148  0.835  0.371  1.0
  Fe  Fe6  1  0.668  0.653  0.872  1.0
  Fe  Fe7  1  0.346  0.665  0.623  1.0
  Fe  Fe8  1  0.660  0.325  0.361  1.0
  Fe  Fe9  1  0.848  0.182  0.618  1.0
  Fe  Fe10  1  0.333  0.343  0.124  1.0
  Fe  Fe11  1  0.154  0.164  0.874  1.0
  B  B12  1  0.839  0.840  0.628  1.0
  B  B13  1  0.654  0.660  0.371  1.0
  B  B14  1  0.172  0.831  0.872  1.0
  B  B15  1  0.327  0.677  0.115  1.0
  B  B16  1  0.662  0.328  0.866  1.0
  B  B17  1  0.339  0.325  0.624  1.0
  B  B18  1  0.839  0.159  0.124  1.0
  B  B19  1  0.180  0.174  0.379  1.0
  O  O20  1  0.720  0.978  0.634  1.0
  O  O21  1  0.916  0.832  0.910  1.0
  O  O22  1  0.314  0.958  0.882  1.0
  O  O23  1  0.788  0.785  0.321  1.0
  O  O24  1  0.698  0.715  0.660  1.0
  O  O25  1  0.201  0.811  0.155  1.0
  O  O26  1  0.095  0.830  0.594  1.0
  O  O27  1  0.579  0.696  0.074  1.0
  O  O28  1  0.756  0.523  0.361  1.0
  O  O29  1  0.416  0.684  0.430  1.0
  O  O30  1  0.281  0.698  0.826  1.0
  O  O31  1  0.807  0.451  0.869  1.0
  O  O32  1  0.208  0.548  0.110  1.0
  O  O33  1  0.713  0.285  0.172  1.0
  O  O34  1  0.578  0.306  0.563  1.0
  O  O35  1  0.245  0.462  0.652  1.0
  O  O36  1  0.413  0.324  0.910  1.0
  O  O37  1  0.927  0.193  0.427  1.0
  O  O38  1  0.777  0.195  0.814  1.0
  O  O39  1  0.304  0.300  0.331  1.0
  O  O40  1  0.205  0.194  0.660  1.0
  O  O41  1  0.707  0.028  0.111  1.0
  O  O42  1  0.092  0.165  0.083  1.0
  O  O43  1  0.289  0.038  0.388  1.0
[/CIF]
.
The 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 in a 4-coordinate geometry to one O(1), one O(19), one O(2), and one O(3) atom. In the second Li site, Li(2) is bonded to one O(22), one O(23), one O(3), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(16), and one O(17) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(7)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(21), one O(24), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(22), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(24), one O(4), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(16), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(15), one O(18), one O(20), and one O(9) atom to form edge-sharing FeO5 trigonal bipyramids. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(15), one O(18), one O(19), and one O(21) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(14), one O(17), one O(20), and one O(23) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the eighth Fe site, Fe(8) is bonded to one O(17), one O(19), one O(21), one O(23), and one O(3) 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 Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(7)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(3) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(6), and one O(8) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(17), and one O(19) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(15), one O(16), and one O(21) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(14), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(18), one O(20), and one O(24) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Fe(6), and one B(1) atom to form distorted OLi2FeB trigonal pyramids that share corners with two equivalent O(21)LiFe2B tetrahedra and  a cornercorner with one O(3)Li2FeB trigonal pyramid. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one B(3) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(8), and one B(3) atom to form distorted OLi2FeB trigonal pyramids that share  a cornercorner with one O(21)LiFe2B tetrahedra,  a cornercorner with one O(6)LiFe2B tetrahedra, and  a cornercorner with one O(1)Li2FeB trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(1) atom. In the sixth O site, O(6) is bonded to one Li(2), one Fe(1), one Fe(2), and one B(4) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(4), one Fe(2), one Fe(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(5) and one B(2) 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 in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(3), one Fe(4), and one B(3) atom. 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(5) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Fe(7) and one B(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(7) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one B(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(4), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(7), one Fe(8), and one B(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(1), one Fe(6), one Fe(8), and one B(5) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(7), and one B(8) atom. In the twenty-first O site, O(21) is bonded to one Li(4), one Fe(6), one Fe(8), and one B(6) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(7), one Fe(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one B(8) atom. is represented by the CIF file [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.323
_cell_length_b   8.991
_cell_length_c   9.988
_cell_angle_alpha   89.209
_cell_angle_beta   88.017
_cell_angle_gamma   89.814
_symmetry_Int_Tables_number   1
_cell_volume   477.683
_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  0.667  0.990  0.848  1.0
  Li  Li1  1  0.345  0.000  0.097  1.0
  Li  Li2  1  0.161  0.490  0.856  1.0
  Li  Li3  1  0.358  0.006  0.580  1.0
  Fe  Fe4  1  0.837  0.827  0.125  1.0
  Fe  Fe5  1  0.148  0.835  0.371  1.0
  Fe  Fe6  1  0.668  0.653  0.872  1.0
  Fe  Fe7  1  0.346  0.665  0.623  1.0
  Fe  Fe8  1  0.660  0.325  0.361  1.0
  Fe  Fe9  1  0.848  0.182  0.618  1.0
  Fe  Fe10  1  0.333  0.343  0.124  1.0
  Fe  Fe11  1  0.154  0.164  0.874  1.0
  B  B12  1  0.839  0.840  0.628  1.0
  B  B13  1  0.654  0.660  0.371  1.0
  B  B14  1  0.172  0.831  0.872  1.0
  B  B15  1  0.327  0.677  0.115  1.0
  B  B16  1  0.662  0.328  0.866  1.0
  B  B17  1  0.339  0.325  0.624  1.0
  B  B18  1  0.839  0.159  0.124  1.0
  B  B19  1  0.180  0.174  0.379  1.0
  O  O20  1  0.720  0.978  0.634  1.0
  O  O21  1  0.916  0.832  0.910  1.0
  O  O22  1  0.314  0.958  0.882  1.0
  O  O23  1  0.788  0.785  0.321  1.0
  O  O24  1  0.698  0.715  0.660  1.0
  O  O25  1  0.201  0.811  0.155  1.0
  O  O26  1  0.095  0.830  0.594  1.0
  O  O27  1  0.579  0.696  0.074  1.0
  O  O28  1  0.756  0.523  0.361  1.0
  O  O29  1  0.416  0.684  0.430  1.0
  O  O30  1  0.281  0.698  0.826  1.0
  O  O31  1  0.807  0.451  0.869  1.0
  O  O32  1  0.208  0.548  0.110  1.0
  O  O33  1  0.713  0.285  0.172  1.0
  O  O34  1  0.578  0.306  0.563  1.0
  O  O35  1  0.245  0.462  0.652  1.0
  O  O36  1  0.413  0.324  0.910  1.0
  O  O37  1  0.927  0.193  0.427  1.0
  O  O38  1  0.777  0.195  0.814  1.0
  O  O39  1  0.304  0.300  0.331  1.0
  O  O40  1  0.205  0.194  0.660  1.0
  O  O41  1  0.707  0.028  0.111  1.0
  O  O42  1  0.092  0.165  0.083  1.0
  O  O43  1  0.289  0.038  0.388  1.0
[/CIF]
.