The crystal structure described by LiFePO4 is Chalcostibite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(1), one O(6), one O(8), and two equivalent O(4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to one O(2), one O(3), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and corners with two equivalent Fe(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Fe(2), and one P(1) atom to form edge-sharing OLi2FeP trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(2) 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 P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   7.846
_cell_length_c   8.374
_cell_angle_alpha   94.847
_cell_angle_beta   91.282
_cell_angle_gamma   77.559
_symmetry_Int_Tables_number   1
_cell_volume   334.339
_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  0.270  0.185  0.897  1.0
  Li  Li1  1  0.317  0.673  0.570  1.0
  Li  Li2  1  0.683  0.327  0.430  1.0
  Li  Li3  1  0.730  0.815  0.103  1.0
  Fe  Fe4  1  0.167  0.949  0.301  1.0
  Fe  Fe5  1  0.179  0.445  0.224  1.0
  Fe  Fe6  1  0.821  0.555  0.776  1.0
  Fe  Fe7  1  0.833  0.051  0.699  1.0
  P  P8  1  0.242  0.282  0.563  1.0
  P  P9  1  0.235  0.792  0.914  1.0
  P  P10  1  0.765  0.208  0.086  1.0
  P  P11  1  0.758  0.718  0.437  1.0
  O  O12  1  0.065  0.169  0.473  1.0
  O  O13  1  0.015  0.285  0.070  1.0
  O  O14  1  0.118  0.344  0.731  1.0
  O  O15  1  0.263  0.440  0.467  1.0
  O  O16  1  0.163  0.964  0.827  1.0
  O  O17  1  0.437  0.657  0.808  1.0
  O  O18  1  0.352  0.829  0.082  1.0
  O  O19  1  0.527  0.180  0.580  1.0
  O  O20  1  0.473  0.820  0.420  1.0
  O  O21  1  0.648  0.171  0.918  1.0
  O  O22  1  0.563  0.342  0.192  1.0
  O  O23  1  0.837  0.036  0.173  1.0
  O  O24  1  0.737  0.560  0.533  1.0
  O  O25  1  0.882  0.656  0.269  1.0
  O  O26  1  0.985  0.715  0.930  1.0
  O  O27  1  0.935  0.831  0.527  1.0
[/CIF]
.
The crystal structure described by LiFePO4 is Chalcostibite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(1), one O(6), one O(8), and two equivalent O(4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one P(1)O4 tetrahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to one O(2), one O(3), one O(4), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, and corners with two equivalent Fe(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Fe(2), and one P(1) atom to form edge-sharing OLi2FeP trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(2) 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 P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   7.846
_cell_length_c   8.374
_cell_angle_alpha   94.847
_cell_angle_beta   91.282
_cell_angle_gamma   77.559
_symmetry_Int_Tables_number   1
_cell_volume   334.339
_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  0.270  0.185  0.897  1.0
  Li  Li1  1  0.317  0.673  0.570  1.0
  Li  Li2  1  0.683  0.327  0.430  1.0
  Li  Li3  1  0.730  0.815  0.103  1.0
  Fe  Fe4  1  0.167  0.949  0.301  1.0
  Fe  Fe5  1  0.179  0.445  0.224  1.0
  Fe  Fe6  1  0.821  0.555  0.776  1.0
  Fe  Fe7  1  0.833  0.051  0.699  1.0
  P  P8  1  0.242  0.282  0.563  1.0
  P  P9  1  0.235  0.792  0.914  1.0
  P  P10  1  0.765  0.208  0.086  1.0
  P  P11  1  0.758  0.718  0.437  1.0
  O  O12  1  0.065  0.169  0.473  1.0
  O  O13  1  0.015  0.285  0.070  1.0
  O  O14  1  0.118  0.344  0.731  1.0
  O  O15  1  0.263  0.440  0.467  1.0
  O  O16  1  0.163  0.964  0.827  1.0
  O  O17  1  0.437  0.657  0.808  1.0
  O  O18  1  0.352  0.829  0.082  1.0
  O  O19  1  0.527  0.180  0.580  1.0
  O  O20  1  0.473  0.820  0.420  1.0
  O  O21  1  0.648  0.171  0.918  1.0
  O  O22  1  0.563  0.342  0.192  1.0
  O  O23  1  0.837  0.036  0.173  1.0
  O  O24  1  0.737  0.560  0.533  1.0
  O  O25  1  0.882  0.656  0.269  1.0
  O  O26  1  0.985  0.715  0.930  1.0
  O  O27  1  0.935  0.831  0.527  1.0
[/CIF]
.