The crystal structure described by LiFePO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(7), and two equivalent O(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   7.857
_cell_length_c   8.818
_cell_angle_alpha   81.391
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.726
_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  0.949  0.002  0.105  1.0
  Li  Li1  1  0.578  0.519  0.701  1.0
  Li  Li2  1  0.078  0.481  0.299  1.0
  Li  Li3  1  0.449  0.998  0.895  1.0
  Fe  Fe4  1  0.031  0.805  0.586  1.0
  Fe  Fe5  1  0.441  0.644  0.082  1.0
  Fe  Fe6  1  0.941  0.356  0.918  1.0
  Fe  Fe7  1  0.531  0.195  0.414  1.0
  P  P8  1  0.523  0.766  0.414  1.0
  P  P9  1  0.954  0.717  0.947  1.0
  P  P10  1  0.454  0.283  0.053  1.0
  P  P11  1  0.023  0.234  0.586  1.0
  O  O12  1  0.488  0.960  0.357  1.0
  O  O13  1  0.397  0.716  0.576  1.0
  O  O14  1  0.209  0.817  0.943  1.0
  O  O15  1  0.738  0.827  0.005  1.0
  O  O16  1  0.811  0.718  0.428  1.0
  O  O17  1  0.388  0.661  0.302  1.0
  O  O18  1  0.891  0.663  0.790  1.0
  O  O19  1  0.992  0.547  0.064  1.0
  O  O20  1  0.492  0.453  0.936  1.0
  O  O21  1  0.391  0.337  0.210  1.0
  O  O22  1  0.888  0.339  0.698  1.0
  O  O23  1  0.311  0.282  0.572  1.0
  O  O24  1  0.238  0.173  0.995  1.0
  O  O25  1  0.709  0.183  0.057  1.0
  O  O26  1  0.897  0.284  0.424  1.0
  O  O27  1  0.988  0.040  0.643  1.0
[/CIF]
.
The crystal structure described by LiFePO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(7), and two equivalent O(8) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   7.857
_cell_length_c   8.818
_cell_angle_alpha   81.391
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.726
_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  0.949  0.002  0.105  1.0
  Li  Li1  1  0.578  0.519  0.701  1.0
  Li  Li2  1  0.078  0.481  0.299  1.0
  Li  Li3  1  0.449  0.998  0.895  1.0
  Fe  Fe4  1  0.031  0.805  0.586  1.0
  Fe  Fe5  1  0.441  0.644  0.082  1.0
  Fe  Fe6  1  0.941  0.356  0.918  1.0
  Fe  Fe7  1  0.531  0.195  0.414  1.0
  P  P8  1  0.523  0.766  0.414  1.0
  P  P9  1  0.954  0.717  0.947  1.0
  P  P10  1  0.454  0.283  0.053  1.0
  P  P11  1  0.023  0.234  0.586  1.0
  O  O12  1  0.488  0.960  0.357  1.0
  O  O13  1  0.397  0.716  0.576  1.0
  O  O14  1  0.209  0.817  0.943  1.0
  O  O15  1  0.738  0.827  0.005  1.0
  O  O16  1  0.811  0.718  0.428  1.0
  O  O17  1  0.388  0.661  0.302  1.0
  O  O18  1  0.891  0.663  0.790  1.0
  O  O19  1  0.992  0.547  0.064  1.0
  O  O20  1  0.492  0.453  0.936  1.0
  O  O21  1  0.391  0.337  0.210  1.0
  O  O22  1  0.888  0.339  0.698  1.0
  O  O23  1  0.311  0.282  0.572  1.0
  O  O24  1  0.238  0.173  0.995  1.0
  O  O25  1  0.709  0.183  0.057  1.0
  O  O26  1  0.897  0.284  0.424  1.0
  O  O27  1  0.988  0.040  0.643  1.0
[/CIF]
.