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 distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(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 Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. 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 in a tetrahedral 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 distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped 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(1), 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(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.888
_cell_length_b   7.483
_cell_length_c   9.253
_cell_angle_alpha   105.579
_cell_angle_beta   99.700
_cell_angle_gamma   98.147
_symmetry_Int_Tables_number   1
_cell_volume   379.506
_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  0.997  0.991  0.751  1.0
  Li  Li1  1  0.004  0.009  0.249  1.0
  Li  Li2  1  0.868  0.484  0.106  1.0
  Li  Li3  1  0.132  0.515  0.894  1.0
  Fe  Fe4  1  0.501  0.014  0.757  1.0
  Fe  Fe5  1  0.499  0.985  0.242  1.0
  Fe  Fe6  1  0.625  0.508  0.364  1.0
  Fe  Fe7  1  0.375  0.492  0.636  1.0
  P  P8  1  0.184  0.751  0.439  1.0
  P  P9  1  0.816  0.249  0.561  1.0
  P  P10  1  0.304  0.250  0.061  1.0
  P  P11  1  0.697  0.750  0.939  1.0
  O  O12  1  0.556  0.372  0.138  1.0
  O  O13  1  0.444  0.628  0.862  1.0
  O  O14  1  0.359  0.612  0.455  1.0
  O  O15  1  0.641  0.388  0.545  1.0
  O  O16  1  0.938  0.633  0.355  1.0
  O  O17  1  0.062  0.367  0.645  1.0
  O  O18  1  0.751  0.880  0.837  1.0
  O  O19  1  0.249  0.120  0.163  1.0
  O  O20  1  0.123  0.375  0.048  1.0
  O  O21  1  0.877  0.625  0.952  1.0
  O  O22  1  0.185  0.871  0.604  1.0
  O  O23  1  0.814  0.129  0.396  1.0
  O  O24  1  0.304  0.124  0.897  1.0
  O  O25  1  0.696  0.877  0.103  1.0
  O  O26  1  0.739  0.121  0.656  1.0
  O  O27  1  0.261  0.879  0.344  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 distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(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 Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. 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 in a tetrahedral 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 distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped 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(1), 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(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.888
_cell_length_b   7.483
_cell_length_c   9.253
_cell_angle_alpha   105.579
_cell_angle_beta   99.700
_cell_angle_gamma   98.147
_symmetry_Int_Tables_number   1
_cell_volume   379.506
_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  0.997  0.991  0.751  1.0
  Li  Li1  1  0.004  0.009  0.249  1.0
  Li  Li2  1  0.868  0.484  0.106  1.0
  Li  Li3  1  0.132  0.515  0.894  1.0
  Fe  Fe4  1  0.501  0.014  0.757  1.0
  Fe  Fe5  1  0.499  0.985  0.242  1.0
  Fe  Fe6  1  0.625  0.508  0.364  1.0
  Fe  Fe7  1  0.375  0.492  0.636  1.0
  P  P8  1  0.184  0.751  0.439  1.0
  P  P9  1  0.816  0.249  0.561  1.0
  P  P10  1  0.304  0.250  0.061  1.0
  P  P11  1  0.697  0.750  0.939  1.0
  O  O12  1  0.556  0.372  0.138  1.0
  O  O13  1  0.444  0.628  0.862  1.0
  O  O14  1  0.359  0.612  0.455  1.0
  O  O15  1  0.641  0.388  0.545  1.0
  O  O16  1  0.938  0.633  0.355  1.0
  O  O17  1  0.062  0.367  0.645  1.0
  O  O18  1  0.751  0.880  0.837  1.0
  O  O19  1  0.249  0.120  0.163  1.0
  O  O20  1  0.123  0.375  0.048  1.0
  O  O21  1  0.877  0.625  0.952  1.0
  O  O22  1  0.185  0.871  0.604  1.0
  O  O23  1  0.814  0.129  0.396  1.0
  O  O24  1  0.304  0.124  0.897  1.0
  O  O25  1  0.696  0.877  0.103  1.0
  O  O26  1  0.739  0.121  0.656  1.0
  O  O27  1  0.261  0.879  0.344  1.0
[/CIF]
.