The material structure described by LiFePO4 crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to three equivalent Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) 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   7.655
_cell_length_b   7.655
_cell_length_c   9.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   499.928
_cell_formula_units_Z   6
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  0.046  0.593  0.484  1.0
  Li  Li1  1  0.547  0.954  0.484  1.0
  Li  Li2  1  0.407  0.453  0.484  1.0
  Li  Li3  1  0.453  0.407  0.984  1.0
  Li  Li4  1  0.593  0.046  0.984  1.0
  Li  Li5  1  0.954  0.547  0.984  1.0
  Fe  Fe6  1  0.228  0.945  0.260  1.0
  Fe  Fe7  1  0.055  0.283  0.260  1.0
  Fe  Fe8  1  0.283  0.055  0.760  1.0
  Fe  Fe9  1  0.717  0.772  0.260  1.0
  Fe  Fe10  1  0.772  0.717  0.760  1.0
  Fe  Fe11  1  0.945  0.228  0.760  1.0
  P  P12  1  0.333  0.667  0.170  1.0
  P  P13  1  0.000  0.000  0.996  1.0
  P  P14  1  0.000  0.000  0.496  1.0
  P  P15  1  0.333  0.667  0.764  1.0
  P  P16  1  0.667  0.333  0.670  1.0
  P  P17  1  0.667  0.333  0.264  1.0
  O  O18  1  0.088  0.868  0.445  1.0
  O  O19  1  0.187  0.738  0.118  1.0
  O  O20  1  0.384  0.877  0.822  1.0
  O  O21  1  0.123  0.507  0.822  1.0
  O  O22  1  0.262  0.449  0.118  1.0
  O  O23  1  0.333  0.667  0.328  1.0
  O  O24  1  0.000  0.000  0.158  1.0
  O  O25  1  0.000  0.000  0.658  1.0
  O  O26  1  0.333  0.667  0.608  1.0
  O  O27  1  0.132  0.219  0.445  1.0
  O  O28  1  0.551  0.813  0.118  1.0
  O  O29  1  0.219  0.132  0.945  1.0
  O  O30  1  0.493  0.616  0.822  1.0
  O  O31  1  0.781  0.912  0.445  1.0
  O  O32  1  0.449  0.262  0.618  1.0
  O  O33  1  0.507  0.123  0.322  1.0
  O  O34  1  0.616  0.493  0.322  1.0
  O  O35  1  0.813  0.551  0.618  1.0
  O  O36  1  0.667  0.333  0.828  1.0
  O  O37  1  0.667  0.333  0.108  1.0
  O  O38  1  0.912  0.781  0.945  1.0
  O  O39  1  0.738  0.187  0.618  1.0
  O  O40  1  0.877  0.384  0.322  1.0
  O  O41  1  0.868  0.088  0.945  1.0
[/CIF]
.
The material structure described by LiFePO4 crystallizes in the trigonal P31c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. Fe(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(4) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(5) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(6) and three equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to three equivalent Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to three equivalent Li(1) 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   7.655
_cell_length_b   7.655
_cell_length_c   9.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   499.928
_cell_formula_units_Z   6
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  0.046  0.593  0.484  1.0
  Li  Li1  1  0.547  0.954  0.484  1.0
  Li  Li2  1  0.407  0.453  0.484  1.0
  Li  Li3  1  0.453  0.407  0.984  1.0
  Li  Li4  1  0.593  0.046  0.984  1.0
  Li  Li5  1  0.954  0.547  0.984  1.0
  Fe  Fe6  1  0.228  0.945  0.260  1.0
  Fe  Fe7  1  0.055  0.283  0.260  1.0
  Fe  Fe8  1  0.283  0.055  0.760  1.0
  Fe  Fe9  1  0.717  0.772  0.260  1.0
  Fe  Fe10  1  0.772  0.717  0.760  1.0
  Fe  Fe11  1  0.945  0.228  0.760  1.0
  P  P12  1  0.333  0.667  0.170  1.0
  P  P13  1  0.000  0.000  0.996  1.0
  P  P14  1  0.000  0.000  0.496  1.0
  P  P15  1  0.333  0.667  0.764  1.0
  P  P16  1  0.667  0.333  0.670  1.0
  P  P17  1  0.667  0.333  0.264  1.0
  O  O18  1  0.088  0.868  0.445  1.0
  O  O19  1  0.187  0.738  0.118  1.0
  O  O20  1  0.384  0.877  0.822  1.0
  O  O21  1  0.123  0.507  0.822  1.0
  O  O22  1  0.262  0.449  0.118  1.0
  O  O23  1  0.333  0.667  0.328  1.0
  O  O24  1  0.000  0.000  0.158  1.0
  O  O25  1  0.000  0.000  0.658  1.0
  O  O26  1  0.333  0.667  0.608  1.0
  O  O27  1  0.132  0.219  0.445  1.0
  O  O28  1  0.551  0.813  0.118  1.0
  O  O29  1  0.219  0.132  0.945  1.0
  O  O30  1  0.493  0.616  0.822  1.0
  O  O31  1  0.781  0.912  0.445  1.0
  O  O32  1  0.449  0.262  0.618  1.0
  O  O33  1  0.507  0.123  0.322  1.0
  O  O34  1  0.616  0.493  0.322  1.0
  O  O35  1  0.813  0.551  0.618  1.0
  O  O36  1  0.667  0.333  0.828  1.0
  O  O37  1  0.667  0.333  0.108  1.0
  O  O38  1  0.912  0.781  0.945  1.0
  O  O39  1  0.738  0.187  0.618  1.0
  O  O40  1  0.877  0.384  0.322  1.0
  O  O41  1  0.868  0.088  0.945  1.0
[/CIF]
.