The material described by LiFePO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(15), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(13), one O(16), one O(3), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(16), one O(2), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(15), one O(4), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(14), one O(2), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(15), one O(3), one O(5), and one O(7) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(16), one O(3), one O(5), one O(7), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(13), one O(7), and one O(9) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(14), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(11), one O(15), one O(2), and one O(8) atom. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(12), one O(16), one O(4), and one O(6) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one P(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Fe(3), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Fe(3), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(4), and one P(4) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.185
_cell_length_b   9.630
_cell_length_c   6.132
_cell_angle_alpha   89.980
_cell_angle_beta   90.102
_cell_angle_gamma   84.371
_symmetry_Int_Tables_number   1
_cell_volume   304.716
_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  0.159  0.927  0.640  1.0
  Li  Li1  1  0.341  0.573  0.140  1.0
  Li  Li2  1  0.659  0.427  0.860  1.0
  Li  Li3  1  0.842  0.073  0.360  1.0
  Fe  Fe4  1  0.296  0.163  0.113  1.0
  Fe  Fe5  1  0.708  0.839  0.888  1.0
  Fe  Fe6  1  0.207  0.339  0.613  1.0
  Fe  Fe7  1  0.792  0.662  0.387  1.0
  P  P8  1  0.258  0.637  0.649  1.0
  P  P9  1  0.242  0.864  0.148  1.0
  P  P10  1  0.759  0.136  0.851  1.0
  P  P11  1  0.743  0.363  0.352  1.0
  O  O12  1  0.008  0.742  0.668  1.0
  O  O13  1  0.507  0.241  0.832  1.0
  O  O14  1  0.492  0.758  0.169  1.0
  O  O15  1  0.992  0.257  0.334  1.0
  O  O16  1  0.003  0.778  0.137  1.0
  O  O17  1  0.502  0.278  0.362  1.0
  O  O18  1  0.497  0.722  0.638  1.0
  O  O19  1  0.997  0.222  0.860  1.0
  O  O20  1  0.217  0.554  0.435  1.0
  O  O21  1  0.282  0.946  0.934  1.0
  O  O22  1  0.721  0.054  0.065  1.0
  O  O23  1  0.781  0.446  0.566  1.0
  O  O24  1  0.283  0.526  0.833  1.0
  O  O25  1  0.214  0.974  0.334  1.0
  O  O26  1  0.782  0.026  0.666  1.0
  O  O27  1  0.717  0.473  0.167  1.0
[/CIF]
.
The material described by LiFePO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(15), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(13), one O(16), one O(3), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(16), one O(2), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(15), one O(4), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(14), one O(2), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(15), one O(3), one O(5), and one O(7) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(16), one O(3), one O(5), one O(7), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(13), one O(7), and one O(9) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(14), one O(3), and one O(5) atom. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(11), one O(15), one O(2), and one O(8) atom. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(12), one O(16), one O(4), and one O(6) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one P(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(2), one Fe(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(3), and one P(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(2), one Fe(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one P(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Fe(3), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Fe(3), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(4), and one P(4) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.185
_cell_length_b   9.630
_cell_length_c   6.132
_cell_angle_alpha   89.980
_cell_angle_beta   90.102
_cell_angle_gamma   84.371
_symmetry_Int_Tables_number   1
_cell_volume   304.716
_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  0.159  0.927  0.640  1.0
  Li  Li1  1  0.341  0.573  0.140  1.0
  Li  Li2  1  0.659  0.427  0.860  1.0
  Li  Li3  1  0.842  0.073  0.360  1.0
  Fe  Fe4  1  0.296  0.163  0.113  1.0
  Fe  Fe5  1  0.708  0.839  0.888  1.0
  Fe  Fe6  1  0.207  0.339  0.613  1.0
  Fe  Fe7  1  0.792  0.662  0.387  1.0
  P  P8  1  0.258  0.637  0.649  1.0
  P  P9  1  0.242  0.864  0.148  1.0
  P  P10  1  0.759  0.136  0.851  1.0
  P  P11  1  0.743  0.363  0.352  1.0
  O  O12  1  0.008  0.742  0.668  1.0
  O  O13  1  0.507  0.241  0.832  1.0
  O  O14  1  0.492  0.758  0.169  1.0
  O  O15  1  0.992  0.257  0.334  1.0
  O  O16  1  0.003  0.778  0.137  1.0
  O  O17  1  0.502  0.278  0.362  1.0
  O  O18  1  0.497  0.722  0.638  1.0
  O  O19  1  0.997  0.222  0.860  1.0
  O  O20  1  0.217  0.554  0.435  1.0
  O  O21  1  0.282  0.946  0.934  1.0
  O  O22  1  0.721  0.054  0.065  1.0
  O  O23  1  0.781  0.446  0.566  1.0
  O  O24  1  0.283  0.526  0.833  1.0
  O  O25  1  0.214  0.974  0.334  1.0
  O  O26  1  0.782  0.026  0.666  1.0
  O  O27  1  0.717  0.473  0.167  1.0
[/CIF]
.