The crystal structure described by LiFe4(BO3)4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(19), one O(2), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(22), one O(23), one O(3), and one O(6) atom. 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 distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  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 edge-sharing FeO5 trigonal bipyramids. 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  a cornercorner with one Li(1)O4 trigonal pyramid,  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 distorted edge-sharing FeO5 trigonal bipyramids. 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  an edgeedge with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(8)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. 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 distorted edge-sharing FeO5 trigonal bipyramids. 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 distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. 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 in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(6), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like 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 in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(8), and one B(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to 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 trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(7) and one B(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar 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 bent 150 degrees geometry to one Fe(4) and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to 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 distorted rectangular see-saw-like 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 in a 3-coordinate geometry to one Fe(6), one Fe(8), and one B(6) atom. 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 2-coordinate geometry to one Fe(2) and one B(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe4(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   8.971
_cell_length_c   10.171
_cell_angle_alpha   89.689
_cell_angle_beta   89.065
_cell_angle_gamma   89.940
_symmetry_Int_Tables_number   1
_cell_volume   485.865
_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  0.653  0.992  0.843  1.0
  Li  Li1  1  0.340  0.998  0.104  1.0
  Fe  Fe2  1  0.842  0.835  0.124  1.0
  Fe  Fe3  1  0.161  0.831  0.372  1.0
  Fe  Fe4  1  0.666  0.658  0.872  1.0
  Fe  Fe5  1  0.341  0.665  0.623  1.0
  Fe  Fe6  1  0.664  0.334  0.370  1.0
  Fe  Fe7  1  0.847  0.170  0.620  1.0
  Fe  Fe8  1  0.337  0.339  0.125  1.0
  Fe  Fe9  1  0.153  0.168  0.872  1.0
  B  B10  1  0.837  0.829  0.627  1.0
  B  B11  1  0.672  0.671  0.377  1.0
  B  B12  1  0.175  0.831  0.872  1.0
  B  B13  1  0.342  0.670  0.121  1.0
  B  B14  1  0.658  0.328  0.873  1.0
  B  B15  1  0.334  0.329  0.618  1.0
  B  B16  1  0.826  0.169  0.123  1.0
  B  B17  1  0.169  0.169  0.368  1.0
  O  O18  1  0.743  0.968  0.647  1.0
  O  O19  1  0.917  0.819  0.901  1.0
  O  O20  1  0.299  0.962  0.895  1.0
  O  O21  1  0.811  0.794  0.333  1.0
  O  O22  1  0.698  0.704  0.667  1.0
  O  O23  1  0.222  0.800  0.170  1.0
  O  O24  1  0.077  0.808  0.572  1.0
  O  O25  1  0.575  0.688  0.060  1.0
  O  O26  1  0.766  0.531  0.370  1.0
  O  O27  1  0.429  0.696  0.428  1.0
  O  O28  1  0.306  0.707  0.823  1.0
  O  O29  1  0.774  0.462  0.860  1.0
  O  O30  1  0.229  0.536  0.135  1.0
  O  O31  1  0.700  0.296  0.171  1.0
  O  O32  1  0.576  0.303  0.566  1.0
  O  O33  1  0.239  0.468  0.625  1.0
  O  O34  1  0.427  0.311  0.935  1.0
  O  O35  1  0.928  0.191  0.423  1.0
  O  O36  1  0.775  0.199  0.821  1.0
  O  O37  1  0.306  0.295  0.327  1.0
  O  O38  1  0.196  0.206  0.663  1.0
  O  O39  1  0.699  0.039  0.105  1.0
  O  O40  1  0.083  0.180  0.091  1.0
  O  O41  1  0.266  0.030  0.355  1.0
[/CIF]
.
The crystal structure described by LiFe4(BO3)4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(19), one O(2), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(22), one O(23), one O(3), and one O(6) atom. 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 distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid,  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 edge-sharing FeO5 trigonal bipyramids. 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  a cornercorner with one Li(1)O4 trigonal pyramid,  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 distorted edge-sharing FeO5 trigonal bipyramids. 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  an edgeedge with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(8)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. 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 distorted edge-sharing FeO5 trigonal bipyramids. 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 distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. 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 in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(6), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like 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 in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(8), and one B(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to 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 trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one B(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(7) and one B(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar 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 bent 150 degrees geometry to one Fe(4) and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to 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 distorted rectangular see-saw-like 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 in a 3-coordinate geometry to one Fe(6), one Fe(8), and one B(6) atom. 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 2-coordinate geometry to one Fe(2) and one B(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe4(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   8.971
_cell_length_c   10.171
_cell_angle_alpha   89.689
_cell_angle_beta   89.065
_cell_angle_gamma   89.940
_symmetry_Int_Tables_number   1
_cell_volume   485.865
_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  0.653  0.992  0.843  1.0
  Li  Li1  1  0.340  0.998  0.104  1.0
  Fe  Fe2  1  0.842  0.835  0.124  1.0
  Fe  Fe3  1  0.161  0.831  0.372  1.0
  Fe  Fe4  1  0.666  0.658  0.872  1.0
  Fe  Fe5  1  0.341  0.665  0.623  1.0
  Fe  Fe6  1  0.664  0.334  0.370  1.0
  Fe  Fe7  1  0.847  0.170  0.620  1.0
  Fe  Fe8  1  0.337  0.339  0.125  1.0
  Fe  Fe9  1  0.153  0.168  0.872  1.0
  B  B10  1  0.837  0.829  0.627  1.0
  B  B11  1  0.672  0.671  0.377  1.0
  B  B12  1  0.175  0.831  0.872  1.0
  B  B13  1  0.342  0.670  0.121  1.0
  B  B14  1  0.658  0.328  0.873  1.0
  B  B15  1  0.334  0.329  0.618  1.0
  B  B16  1  0.826  0.169  0.123  1.0
  B  B17  1  0.169  0.169  0.368  1.0
  O  O18  1  0.743  0.968  0.647  1.0
  O  O19  1  0.917  0.819  0.901  1.0
  O  O20  1  0.299  0.962  0.895  1.0
  O  O21  1  0.811  0.794  0.333  1.0
  O  O22  1  0.698  0.704  0.667  1.0
  O  O23  1  0.222  0.800  0.170  1.0
  O  O24  1  0.077  0.808  0.572  1.0
  O  O25  1  0.575  0.688  0.060  1.0
  O  O26  1  0.766  0.531  0.370  1.0
  O  O27  1  0.429  0.696  0.428  1.0
  O  O28  1  0.306  0.707  0.823  1.0
  O  O29  1  0.774  0.462  0.860  1.0
  O  O30  1  0.229  0.536  0.135  1.0
  O  O31  1  0.700  0.296  0.171  1.0
  O  O32  1  0.576  0.303  0.566  1.0
  O  O33  1  0.239  0.468  0.625  1.0
  O  O34  1  0.427  0.311  0.935  1.0
  O  O35  1  0.928  0.191  0.423  1.0
  O  O36  1  0.775  0.199  0.821  1.0
  O  O37  1  0.306  0.295  0.327  1.0
  O  O38  1  0.196  0.206  0.663  1.0
  O  O39  1  0.699  0.039  0.105  1.0
  O  O40  1  0.083  0.180  0.091  1.0
  O  O41  1  0.266  0.030  0.355  1.0
[/CIF]
.