The structure 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 rectangular 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 in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(5) atoms. 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 4-coordinate 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 4-coordinate 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 in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. 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 120 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 4-coordinate 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 3-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate 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 T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate 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   6.064
_cell_length_b   6.300
_cell_length_c   9.982
_cell_angle_alpha   108.133
_cell_angle_beta   95.175
_cell_angle_gamma   99.855
_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  0.000  0.231  0.740  1.0
  Li  Li1  1  0.825  0.328  0.013  1.0
  Li  Li2  1  0.175  0.672  0.987  1.0
  Li  Li3  1  1.000  0.769  0.260  1.0
  Fe  Fe4  1  0.627  0.231  0.322  1.0
  Fe  Fe5  1  0.501  0.239  0.742  1.0
  Fe  Fe6  1  0.499  0.761  0.258  1.0
  Fe  Fe7  1  0.373  0.769  0.678  1.0
  P  P8  1  0.192  0.323  0.436  1.0
  P  P9  1  0.305  0.186  0.046  1.0
  P  P10  1  0.695  0.814  0.954  1.0
  P  P11  1  0.808  0.677  0.564  1.0
  O  O12  1  0.556  0.246  0.114  1.0
  O  O13  1  0.357  0.185  0.407  1.0
  O  O14  1  0.948  0.259  0.371  1.0
  O  O15  1  0.760  0.074  0.879  1.0
  O  O16  1  0.147  0.332  0.068  1.0
  O  O17  1  0.211  0.268  0.601  1.0
  O  O18  1  0.296  0.219  0.884  1.0
  O  O19  1  0.745  0.419  0.630  1.0
  O  O20  1  0.255  0.581  0.370  1.0
  O  O21  1  0.704  0.781  0.116  1.0
  O  O22  1  0.789  0.732  0.399  1.0
  O  O23  1  0.853  0.668  0.932  1.0
  O  O24  1  0.240  0.926  0.121  1.0
  O  O25  1  0.052  0.741  0.629  1.0
  O  O26  1  0.643  0.815  0.593  1.0
  O  O27  1  0.444  0.754  0.886  1.0
[/CIF]
.
The structure 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 rectangular 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 in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(5) atoms. 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 4-coordinate 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 4-coordinate 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 in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(7) atom. 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 120 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 4-coordinate 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 3-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate 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 T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate 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   6.064
_cell_length_b   6.300
_cell_length_c   9.982
_cell_angle_alpha   108.133
_cell_angle_beta   95.175
_cell_angle_gamma   99.855
_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  0.000  0.231  0.740  1.0
  Li  Li1  1  0.825  0.328  0.013  1.0
  Li  Li2  1  0.175  0.672  0.987  1.0
  Li  Li3  1  1.000  0.769  0.260  1.0
  Fe  Fe4  1  0.627  0.231  0.322  1.0
  Fe  Fe5  1  0.501  0.239  0.742  1.0
  Fe  Fe6  1  0.499  0.761  0.258  1.0
  Fe  Fe7  1  0.373  0.769  0.678  1.0
  P  P8  1  0.192  0.323  0.436  1.0
  P  P9  1  0.305  0.186  0.046  1.0
  P  P10  1  0.695  0.814  0.954  1.0
  P  P11  1  0.808  0.677  0.564  1.0
  O  O12  1  0.556  0.246  0.114  1.0
  O  O13  1  0.357  0.185  0.407  1.0
  O  O14  1  0.948  0.259  0.371  1.0
  O  O15  1  0.760  0.074  0.879  1.0
  O  O16  1  0.147  0.332  0.068  1.0
  O  O17  1  0.211  0.268  0.601  1.0
  O  O18  1  0.296  0.219  0.884  1.0
  O  O19  1  0.745  0.419  0.630  1.0
  O  O20  1  0.255  0.581  0.370  1.0
  O  O21  1  0.704  0.781  0.116  1.0
  O  O22  1  0.789  0.732  0.399  1.0
  O  O23  1  0.853  0.668  0.932  1.0
  O  O24  1  0.240  0.926  0.121  1.0
  O  O25  1  0.052  0.741  0.629  1.0
  O  O26  1  0.643  0.815  0.593  1.0
  O  O27  1  0.444  0.754  0.886  1.0
[/CIF]
.