The structure described by Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Li(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Li2Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.998
_cell_length_b   5.240
_cell_length_c   11.092
_cell_angle_alpha   64.795
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.187
_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  0.665  0.451  0.370  1.0
  Li  Li1  1  0.990  0.944  0.887  1.0
  Li  Li2  1  0.165  0.549  0.130  1.0
  Li  Li3  1  0.490  0.056  0.613  1.0
  Li  Li4  1  0.510  0.944  0.387  1.0
  Li  Li5  1  0.835  0.451  0.870  1.0
  Li  Li6  1  0.010  0.056  0.113  1.0
  Li  Li7  1  0.335  0.549  0.630  1.0
  Fe  Fe8  1  0.327  0.978  0.873  1.0
  Fe  Fe9  1  0.827  0.022  0.627  1.0
  Fe  Fe10  1  0.173  0.978  0.373  1.0
  Fe  Fe11  1  0.673  0.022  0.127  1.0
  B  B12  1  0.331  0.449  0.381  1.0
  B  B13  1  0.662  0.966  0.869  1.0
  B  B14  1  0.831  0.551  0.119  1.0
  B  B15  1  0.162  0.034  0.631  1.0
  B  B16  1  0.838  0.966  0.369  1.0
  B  B17  1  0.169  0.449  0.881  1.0
  B  B18  1  0.338  0.034  0.131  1.0
  B  B19  1  0.669  0.551  0.619  1.0
  O  O20  1  0.315  0.865  0.065  1.0
  O  O21  1  0.673  0.310  0.596  1.0
  O  O22  1  0.956  0.710  0.095  1.0
  O  O23  1  0.289  0.124  0.673  1.0
  O  O24  1  0.702  0.626  0.164  1.0
  O  O25  1  0.024  0.104  0.658  1.0
  O  O26  1  0.202  0.374  0.336  1.0
  O  O27  1  0.524  0.896  0.842  1.0
  O  O28  1  0.789  0.876  0.827  1.0
  O  O29  1  0.456  0.290  0.405  1.0
  O  O30  1  0.815  0.135  0.435  1.0
  O  O31  1  0.173  0.690  0.904  1.0
  O  O32  1  0.827  0.310  0.096  1.0
  O  O33  1  0.185  0.865  0.565  1.0
  O  O34  1  0.544  0.710  0.595  1.0
  O  O35  1  0.211  0.124  0.173  1.0
  O  O36  1  0.476  0.104  0.158  1.0
  O  O37  1  0.798  0.626  0.664  1.0
  O  O38  1  0.976  0.896  0.342  1.0
  O  O39  1  0.298  0.374  0.836  1.0
  O  O40  1  0.711  0.876  0.327  1.0
  O  O41  1  0.044  0.290  0.905  1.0
  O  O42  1  0.327  0.690  0.404  1.0
  O  O43  1  0.685  0.135  0.935  1.0
[/CIF]
.
The structure described by Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Li(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(2) atom. is represented by the CIF card [CIF]
data_Li2Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.998
_cell_length_b   5.240
_cell_length_c   11.092
_cell_angle_alpha   64.795
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.187
_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  0.665  0.451  0.370  1.0
  Li  Li1  1  0.990  0.944  0.887  1.0
  Li  Li2  1  0.165  0.549  0.130  1.0
  Li  Li3  1  0.490  0.056  0.613  1.0
  Li  Li4  1  0.510  0.944  0.387  1.0
  Li  Li5  1  0.835  0.451  0.870  1.0
  Li  Li6  1  0.010  0.056  0.113  1.0
  Li  Li7  1  0.335  0.549  0.630  1.0
  Fe  Fe8  1  0.327  0.978  0.873  1.0
  Fe  Fe9  1  0.827  0.022  0.627  1.0
  Fe  Fe10  1  0.173  0.978  0.373  1.0
  Fe  Fe11  1  0.673  0.022  0.127  1.0
  B  B12  1  0.331  0.449  0.381  1.0
  B  B13  1  0.662  0.966  0.869  1.0
  B  B14  1  0.831  0.551  0.119  1.0
  B  B15  1  0.162  0.034  0.631  1.0
  B  B16  1  0.838  0.966  0.369  1.0
  B  B17  1  0.169  0.449  0.881  1.0
  B  B18  1  0.338  0.034  0.131  1.0
  B  B19  1  0.669  0.551  0.619  1.0
  O  O20  1  0.315  0.865  0.065  1.0
  O  O21  1  0.673  0.310  0.596  1.0
  O  O22  1  0.956  0.710  0.095  1.0
  O  O23  1  0.289  0.124  0.673  1.0
  O  O24  1  0.702  0.626  0.164  1.0
  O  O25  1  0.024  0.104  0.658  1.0
  O  O26  1  0.202  0.374  0.336  1.0
  O  O27  1  0.524  0.896  0.842  1.0
  O  O28  1  0.789  0.876  0.827  1.0
  O  O29  1  0.456  0.290  0.405  1.0
  O  O30  1  0.815  0.135  0.435  1.0
  O  O31  1  0.173  0.690  0.904  1.0
  O  O32  1  0.827  0.310  0.096  1.0
  O  O33  1  0.185  0.865  0.565  1.0
  O  O34  1  0.544  0.710  0.595  1.0
  O  O35  1  0.211  0.124  0.173  1.0
  O  O36  1  0.476  0.104  0.158  1.0
  O  O37  1  0.798  0.626  0.664  1.0
  O  O38  1  0.976  0.896  0.342  1.0
  O  O39  1  0.298  0.374  0.836  1.0
  O  O40  1  0.711  0.876  0.327  1.0
  O  O41  1  0.044  0.290  0.905  1.0
  O  O42  1  0.327  0.690  0.404  1.0
  O  O43  1  0.685  0.135  0.935  1.0
[/CIF]
.