The structure described by LiFePO4 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(13), one O(2), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(14), one O(2), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(15), one O(3), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(16), one O(4), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(2), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(7), and one O(9) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(14), one O(16), one O(8), and one O(9) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(7) atom. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 pentagonal pyramid. In the third P site, P(3) is bonded to one O(11), one O(13), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 pentagonal pyramid and  an edgeedge with one Fe(4)O6 pentagonal pyramid. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(15) atom to form PO4 tetrahedra that share corners with two equivalent Fe(4)O6 pentagonal pyramids. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(3), and one P(1) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(2) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(4), and one P(3) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   6.320
_cell_length_c   9.207
_cell_angle_alpha   104.319
_cell_angle_beta   83.127
_cell_angle_gamma   103.603
_symmetry_Int_Tables_number   1
_cell_volume   306.500
_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  0.333  0.359  0.101  1.0
  Li  Li1  1  0.680  0.637  0.897  1.0
  Li  Li2  1  0.883  0.475  0.255  1.0
  Li  Li3  1  0.124  0.521  0.745  1.0
  Fe  Fe4  1  0.332  0.050  0.789  1.0
  Fe  Fe5  1  0.224  0.170  0.414  1.0
  Fe  Fe6  1  0.655  0.943  0.203  1.0
  Fe  Fe7  1  0.774  0.831  0.587  1.0
  P  P8  1  0.183  0.816  0.075  1.0
  P  P9  1  0.815  0.178  0.925  1.0
  P  P10  1  0.304  0.700  0.449  1.0
  P  P11  1  0.696  0.308  0.552  1.0
  O  O12  1  0.383  0.679  0.078  1.0
  O  O13  1  0.620  0.316  0.919  1.0
  O  O14  1  0.926  0.716  0.139  1.0
  O  O15  1  0.076  0.275  0.862  1.0
  O  O16  1  0.838  0.175  0.091  1.0
  O  O17  1  0.158  0.819  0.909  1.0
  O  O18  1  0.287  0.057  0.171  1.0
  O  O19  1  0.712  0.938  0.830  1.0
  O  O20  1  0.113  0.839  0.442  1.0
  O  O21  1  0.881  0.164  0.560  1.0
  O  O22  1  0.565  0.797  0.384  1.0
  O  O23  1  0.431  0.215  0.615  1.0
  O  O24  1  0.205  0.461  0.356  1.0
  O  O25  1  0.799  0.545  0.649  1.0
  O  O26  1  0.662  0.305  0.387  1.0
  O  O27  1  0.342  0.714  0.616  1.0
[/CIF]
.
The structure described by LiFePO4 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(13), one O(2), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(14), one O(2), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(15), one O(3), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(14), one O(16), one O(4), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(2), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(7), and one O(9) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(15), one O(3), one O(5), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(14), one O(16), one O(8), and one O(9) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(7) atom. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 pentagonal pyramid. In the third P site, P(3) is bonded to one O(11), one O(13), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 pentagonal pyramid and  an edgeedge with one Fe(4)O6 pentagonal pyramid. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(15) atom to form PO4 tetrahedra that share corners with two equivalent Fe(4)O6 pentagonal pyramids. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(3), and one P(1) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(2) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(3), one Fe(2), one Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(4), and one P(3) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   6.320
_cell_length_c   9.207
_cell_angle_alpha   104.319
_cell_angle_beta   83.127
_cell_angle_gamma   103.603
_symmetry_Int_Tables_number   1
_cell_volume   306.500
_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  0.333  0.359  0.101  1.0
  Li  Li1  1  0.680  0.637  0.897  1.0
  Li  Li2  1  0.883  0.475  0.255  1.0
  Li  Li3  1  0.124  0.521  0.745  1.0
  Fe  Fe4  1  0.332  0.050  0.789  1.0
  Fe  Fe5  1  0.224  0.170  0.414  1.0
  Fe  Fe6  1  0.655  0.943  0.203  1.0
  Fe  Fe7  1  0.774  0.831  0.587  1.0
  P  P8  1  0.183  0.816  0.075  1.0
  P  P9  1  0.815  0.178  0.925  1.0
  P  P10  1  0.304  0.700  0.449  1.0
  P  P11  1  0.696  0.308  0.552  1.0
  O  O12  1  0.383  0.679  0.078  1.0
  O  O13  1  0.620  0.316  0.919  1.0
  O  O14  1  0.926  0.716  0.139  1.0
  O  O15  1  0.076  0.275  0.862  1.0
  O  O16  1  0.838  0.175  0.091  1.0
  O  O17  1  0.158  0.819  0.909  1.0
  O  O18  1  0.287  0.057  0.171  1.0
  O  O19  1  0.712  0.938  0.830  1.0
  O  O20  1  0.113  0.839  0.442  1.0
  O  O21  1  0.881  0.164  0.560  1.0
  O  O22  1  0.565  0.797  0.384  1.0
  O  O23  1  0.431  0.215  0.615  1.0
  O  O24  1  0.205  0.461  0.356  1.0
  O  O25  1  0.799  0.545  0.649  1.0
  O  O26  1  0.662  0.305  0.387  1.0
  O  O27  1  0.342  0.714  0.616  1.0
[/CIF]
.