The material structure described by Li3Fe3(BO3)4 crystallizes in the monoclinic Pc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(12), one O(3), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 62-63°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(5), and one O(9) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O4 tetrahedra and  a cornercorner with one Li(2)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(6), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 59-66°. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), 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(11), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Li(2), one Li(3), one Fe(3), and one B(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted 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 distorted trigonal planar geometry to one Fe(2), one Fe(3), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(3), and one B(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one B(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3Fe3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.067
_cell_length_b   5.222
_cell_length_c   10.992
_cell_angle_alpha   64.539
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.857
_cell_formula_units_Z   2
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  0.216  0.506  0.335  1.0
  Li  Li1  1  0.228  0.861  0.915  1.0
  Li  Li2  1  0.730  0.103  0.599  1.0
  Li  Li3  1  0.784  0.506  0.835  1.0
  Li  Li4  1  0.772  0.861  0.415  1.0
  Li  Li5  1  0.270  0.103  0.099  1.0
  Fe  Fe6  1  0.577  0.975  0.865  1.0
  Fe  Fe7  1  0.721  0.464  0.184  1.0
  Fe  Fe8  1  0.042  0.032  0.617  1.0
  Fe  Fe9  1  0.423  0.975  0.365  1.0
  Fe  Fe10  1  0.958  0.032  0.117  1.0
  Fe  Fe11  1  0.279  0.464  0.684  1.0
  B  B12  1  0.553  0.444  0.386  1.0
  B  B13  1  0.908  0.983  0.863  1.0
  B  B14  1  0.059  0.565  0.116  1.0
  B  B15  1  0.401  0.019  0.632  1.0
  B  B16  1  0.092  0.983  0.363  1.0
  B  B17  1  0.447  0.444  0.886  1.0
  B  B18  1  0.599  0.019  0.132  1.0
  B  B19  1  0.941  0.565  0.616  1.0
  O  O20  1  0.603  0.798  0.093  1.0
  O  O21  1  0.900  0.335  0.597  1.0
  O  O22  1  0.151  0.784  0.106  1.0
  O  O23  1  0.912  0.612  0.144  1.0
  O  O24  1  0.529  0.110  0.668  1.0
  O  O25  1  0.266  0.144  0.641  1.0
  O  O26  1  0.416  0.341  0.374  1.0
  O  O27  1  0.036  0.911  0.816  1.0
  O  O28  1  0.676  0.292  0.373  1.0
  O  O29  1  0.773  0.867  0.847  1.0
  O  O30  1  0.091  0.164  0.425  1.0
  O  O31  1  0.425  0.687  0.902  1.0
  O  O32  1  0.100  0.335  0.097  1.0
  O  O33  1  0.397  0.798  0.593  1.0
  O  O34  1  0.471  0.110  0.168  1.0
  O  O35  1  0.849  0.784  0.606  1.0
  O  O36  1  0.734  0.144  0.141  1.0
  O  O37  1  0.088  0.612  0.644  1.0
  O  O38  1  0.964  0.911  0.316  1.0
  O  O39  1  0.584  0.341  0.874  1.0
  O  O40  1  0.227  0.867  0.347  1.0
  O  O41  1  0.324  0.292  0.873  1.0
  O  O42  1  0.575  0.687  0.402  1.0
  O  O43  1  0.909  0.164  0.925  1.0
[/CIF]
.
The material structure described by Li3Fe3(BO3)4 crystallizes in the monoclinic Pc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(12), one O(3), one O(8), and one O(9) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 62-63°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(5), and one O(9) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O4 tetrahedra and  a cornercorner with one Li(2)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(6), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 59-66°. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), 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(11), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Li(2), one Li(3), one Fe(3), and one B(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted 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 distorted trigonal planar geometry to one Fe(2), one Fe(3), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(3), and one B(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one B(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(1) atom. is represented by the CIF file [CIF]
data_Li3Fe3(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.067
_cell_length_b   5.222
_cell_length_c   10.992
_cell_angle_alpha   64.539
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.857
_cell_formula_units_Z   2
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  0.216  0.506  0.335  1.0
  Li  Li1  1  0.228  0.861  0.915  1.0
  Li  Li2  1  0.730  0.103  0.599  1.0
  Li  Li3  1  0.784  0.506  0.835  1.0
  Li  Li4  1  0.772  0.861  0.415  1.0
  Li  Li5  1  0.270  0.103  0.099  1.0
  Fe  Fe6  1  0.577  0.975  0.865  1.0
  Fe  Fe7  1  0.721  0.464  0.184  1.0
  Fe  Fe8  1  0.042  0.032  0.617  1.0
  Fe  Fe9  1  0.423  0.975  0.365  1.0
  Fe  Fe10  1  0.958  0.032  0.117  1.0
  Fe  Fe11  1  0.279  0.464  0.684  1.0
  B  B12  1  0.553  0.444  0.386  1.0
  B  B13  1  0.908  0.983  0.863  1.0
  B  B14  1  0.059  0.565  0.116  1.0
  B  B15  1  0.401  0.019  0.632  1.0
  B  B16  1  0.092  0.983  0.363  1.0
  B  B17  1  0.447  0.444  0.886  1.0
  B  B18  1  0.599  0.019  0.132  1.0
  B  B19  1  0.941  0.565  0.616  1.0
  O  O20  1  0.603  0.798  0.093  1.0
  O  O21  1  0.900  0.335  0.597  1.0
  O  O22  1  0.151  0.784  0.106  1.0
  O  O23  1  0.912  0.612  0.144  1.0
  O  O24  1  0.529  0.110  0.668  1.0
  O  O25  1  0.266  0.144  0.641  1.0
  O  O26  1  0.416  0.341  0.374  1.0
  O  O27  1  0.036  0.911  0.816  1.0
  O  O28  1  0.676  0.292  0.373  1.0
  O  O29  1  0.773  0.867  0.847  1.0
  O  O30  1  0.091  0.164  0.425  1.0
  O  O31  1  0.425  0.687  0.902  1.0
  O  O32  1  0.100  0.335  0.097  1.0
  O  O33  1  0.397  0.798  0.593  1.0
  O  O34  1  0.471  0.110  0.168  1.0
  O  O35  1  0.849  0.784  0.606  1.0
  O  O36  1  0.734  0.144  0.141  1.0
  O  O37  1  0.088  0.612  0.644  1.0
  O  O38  1  0.964  0.911  0.316  1.0
  O  O39  1  0.584  0.341  0.874  1.0
  O  O40  1  0.227  0.867  0.347  1.0
  O  O41  1  0.324  0.292  0.873  1.0
  O  O42  1  0.575  0.687  0.402  1.0
  O  O43  1  0.909  0.164  0.925  1.0
[/CIF]
.