The material described by LiFe4(BO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)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(11), one O(2), one O(3), one O(4), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)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(1), one O(10), one O(12), one O(7), and one O(9) atom to form distorted edge-sharing FeO5 trigonal bipyramids. There are four 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(8) 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. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(5) 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(4), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(3), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) 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 distorted bent 150 degrees geometry to one Fe(3) and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) 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   5.230
_cell_length_b   5.272
_cell_length_c   10.097
_cell_angle_alpha   88.994
_cell_angle_beta   89.121
_cell_angle_gamma   60.789
_symmetry_Int_Tables_number   1
_cell_volume   242.975
_cell_formula_units_Z   1
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  0.666  0.356  0.157  1.0
  Fe  Fe1  1  0.679  0.979  0.377  1.0
  Fe  Fe2  1  0.006  0.685  0.123  1.0
  Fe  Fe3  1  0.001  0.328  0.880  1.0
  Fe  Fe4  1  0.326  0.004  0.631  1.0
  B  B5  1  0.338  0.005  0.128  1.0
  B  B6  1  0.010  0.329  0.374  1.0
  B  B7  1  0.999  0.660  0.629  1.0
  B  B8  1  0.664  0.996  0.878  1.0
  O  O9  1  0.271  0.121  0.433  1.0
  O  O10  1  0.089  0.257  0.081  1.0
  O  O11  1  0.576  0.033  0.175  1.0
  O  O12  1  0.984  0.592  0.333  1.0
  O  O13  1  0.698  0.235  0.885  1.0
  O  O14  1  0.788  0.270  0.351  1.0
  O  O15  1  0.232  0.704  0.634  1.0
  O  O16  1  0.351  0.742  0.130  1.0
  O  O17  1  0.009  0.403  0.675  1.0
  O  O18  1  0.402  0.018  0.830  1.0
  O  O19  1  0.881  0.727  0.921  1.0
  O  O20  1  0.733  0.876  0.575  1.0
[/CIF]
.
The material described by LiFe4(BO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)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(11), one O(2), one O(3), one O(4), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)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(1), one O(10), one O(12), one O(7), and one O(9) atom to form distorted edge-sharing FeO5 trigonal bipyramids. There are four 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(8) 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. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(5) 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(4), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(3), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) 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 distorted bent 150 degrees geometry to one Fe(3) and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) 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   5.230
_cell_length_b   5.272
_cell_length_c   10.097
_cell_angle_alpha   88.994
_cell_angle_beta   89.121
_cell_angle_gamma   60.789
_symmetry_Int_Tables_number   1
_cell_volume   242.975
_cell_formula_units_Z   1
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  0.666  0.356  0.157  1.0
  Fe  Fe1  1  0.679  0.979  0.377  1.0
  Fe  Fe2  1  0.006  0.685  0.123  1.0
  Fe  Fe3  1  0.001  0.328  0.880  1.0
  Fe  Fe4  1  0.326  0.004  0.631  1.0
  B  B5  1  0.338  0.005  0.128  1.0
  B  B6  1  0.010  0.329  0.374  1.0
  B  B7  1  0.999  0.660  0.629  1.0
  B  B8  1  0.664  0.996  0.878  1.0
  O  O9  1  0.271  0.121  0.433  1.0
  O  O10  1  0.089  0.257  0.081  1.0
  O  O11  1  0.576  0.033  0.175  1.0
  O  O12  1  0.984  0.592  0.333  1.0
  O  O13  1  0.698  0.235  0.885  1.0
  O  O14  1  0.788  0.270  0.351  1.0
  O  O15  1  0.232  0.704  0.634  1.0
  O  O16  1  0.351  0.742  0.130  1.0
  O  O17  1  0.009  0.403  0.675  1.0
  O  O18  1  0.402  0.018  0.830  1.0
  O  O19  1  0.881  0.727  0.921  1.0
  O  O20  1  0.733  0.876  0.575  1.0
[/CIF]
.