The material described by LiFePO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(2)O4 tetrahedra and  an edgeedge with one Li(2)O4 trigonal pyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(8) atom. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Li(2)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) 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 P(1) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   10.009
_cell_length_c   6.064
_cell_angle_alpha   101.401
_cell_angle_beta   99.855
_cell_angle_gamma   71.396
_symmetry_Int_Tables_number   1
_cell_volume   352.802
_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  0.231  0.740  0.000  1.0
  Li  Li1  1  0.328  0.013  0.825  1.0
  Li  Li2  1  0.672  0.987  0.175  1.0
  Li  Li3  1  0.769  0.260  1.000  1.0
  Fe  Fe4  1  0.231  0.322  0.627  1.0
  Fe  Fe5  1  0.239  0.742  0.501  1.0
  Fe  Fe6  1  0.761  0.258  0.499  1.0
  Fe  Fe7  1  0.769  0.678  0.373  1.0
  P  P8  1  0.323  0.436  0.192  1.0
  P  P9  1  0.186  0.046  0.305  1.0
  P  P10  1  0.814  0.954  0.695  1.0
  P  P11  1  0.677  0.564  0.808  1.0
  O  O12  1  0.246  0.114  0.556  1.0
  O  O13  1  0.185  0.407  0.357  1.0
  O  O14  1  0.259  0.371  0.948  1.0
  O  O15  1  0.074  0.879  0.760  1.0
  O  O16  1  0.332  0.068  0.147  1.0
  O  O17  1  0.268  0.601  0.211  1.0
  O  O18  1  0.219  0.884  0.296  1.0
  O  O19  1  0.419  0.630  0.745  1.0
  O  O20  1  0.581  0.370  0.255  1.0
  O  O21  1  0.781  0.116  0.704  1.0
  O  O22  1  0.732  0.399  0.789  1.0
  O  O23  1  0.668  0.932  0.853  1.0
  O  O24  1  0.926  0.121  0.240  1.0
  O  O25  1  0.741  0.629  0.052  1.0
  O  O26  1  0.815  0.593  0.643  1.0
  O  O27  1  0.754  0.886  0.444  1.0
[/CIF]
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The material described by LiFePO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), and two equivalent O(5) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(2)O4 tetrahedra and  an edgeedge with one Li(2)O4 trigonal pyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(6), and one O(8) atom. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Li(2)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) 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 P(1) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   10.009
_cell_length_c   6.064
_cell_angle_alpha   101.401
_cell_angle_beta   99.855
_cell_angle_gamma   71.396
_symmetry_Int_Tables_number   1
_cell_volume   352.802
_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  0.231  0.740  0.000  1.0
  Li  Li1  1  0.328  0.013  0.825  1.0
  Li  Li2  1  0.672  0.987  0.175  1.0
  Li  Li3  1  0.769  0.260  1.000  1.0
  Fe  Fe4  1  0.231  0.322  0.627  1.0
  Fe  Fe5  1  0.239  0.742  0.501  1.0
  Fe  Fe6  1  0.761  0.258  0.499  1.0
  Fe  Fe7  1  0.769  0.678  0.373  1.0
  P  P8  1  0.323  0.436  0.192  1.0
  P  P9  1  0.186  0.046  0.305  1.0
  P  P10  1  0.814  0.954  0.695  1.0
  P  P11  1  0.677  0.564  0.808  1.0
  O  O12  1  0.246  0.114  0.556  1.0
  O  O13  1  0.185  0.407  0.357  1.0
  O  O14  1  0.259  0.371  0.948  1.0
  O  O15  1  0.074  0.879  0.760  1.0
  O  O16  1  0.332  0.068  0.147  1.0
  O  O17  1  0.268  0.601  0.211  1.0
  O  O18  1  0.219  0.884  0.296  1.0
  O  O19  1  0.419  0.630  0.745  1.0
  O  O20  1  0.581  0.370  0.255  1.0
  O  O21  1  0.781  0.116  0.704  1.0
  O  O22  1  0.732  0.399  0.789  1.0
  O  O23  1  0.668  0.932  0.853  1.0
  O  O24  1  0.926  0.121  0.240  1.0
  O  O25  1  0.741  0.629  0.052  1.0
  O  O26  1  0.815  0.593  0.643  1.0
  O  O27  1  0.754  0.886  0.444  1.0
[/CIF]
.