data_Li3Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.71
_cell_angle_alpha   119.74
_cell_angle_beta   119.74
_cell_angle_gamma   59.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2(PO4)3
_chemical_formula_sum   'Li6 Fe4 P6 O24'
_cell_volume   473.43
_cell_formula_units_Z   2
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  0.34  0.39  0.33  1.0
  Li  Li1  1  0.21  0.85  0.81  1.0
  Li  Li2  1  0.87  0.63  0.14  1.0
  Li  Li3  1  0.72  0.15  0.39  1.0
  Li  Li4  1  0.84  0.61  0.91  1.0
  Li  Li5  1  0.38  0.37  0.71  1.0
  Fe  Fe6  1  0.46  0.18  0.03  1.0
  Fe  Fe7  1  0.8  0.85  0.13  1.0
  Fe  Fe8  1  0.3  0.15  0.56  1.0
  Fe  Fe9  1  0.97  0.82  0.6  1.0
  P  P10  1  0.71  0.97  0.85  1.0
  P  P11  1  0.85  0.95  0.32  1.0
  P  P12  1  0.34  0.05  0.75  1.0
  P  P13  1  0.2  0.03  0.27  1.0
  P  P14  1  0.03  0.96  0.89  1.0
  P  P15  1  0.52  0.04  0.31  1.0
  O  O16  1  0.38  0.07  0.13  1.0
  O  O17  1  0.39  1.0  0.45  1.0
  O  O18  1  0.88  0.0  0.88  1.0
  O  O19  1  0.63  0.2  0.5  1.0
  O  O20  1  0.57  0.5  0.98  1.0
  O  O21  1  0.69  0.61  0.17  1.0
  O  O22  1  0.14  0.8  0.07  1.0
  O  O23  1  0.16  0.16  0.13  1.0
  O  O24  1  0.19  0.39  0.75  1.0
  O  O25  1  0.26  0.34  0.48  1.0
  O  O26  1  0.06  0.5  0.4  1.0
  O  O27  1  0.96  0.83  0.81  1.0
  O  O28  1  0.62  0.56  0.56  1.0
  O  O29  1  0.68  0.57  0.19  1.0
  O  O30  1  0.96  0.52  0.39  1.0
  O  O31  1  0.46  0.48  0.96  1.0
  O  O32  1  0.12  0.44  0.13  1.0
  O  O33  1  0.19  0.43  0.76  1.0
  O  O34  1  0.77  0.66  0.05  1.0
  O  O35  1  0.54  0.45  0.56  1.0
  O  O36  1  0.67  0.84  0.71  1.0
  O  O37  1  0.87  0.93  0.56  1.0
  O  O38  1  0.04  0.55  0.99  1.0
  O  O39  1  0.45  0.17  0.24  1.0

data_Li3Fe2(PO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.71
_cell_length_b   8.72
_cell_length_c   8.76
_cell_angle_alpha   119.86
_cell_angle_beta   119.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2(PO4)3
_chemical_formula_sum   'Li6 Fe4 P6 O24'
_cell_volume   473.43
_cell_formula_units_Z   2
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  0.09  0.39  0.55  1.0
  Li  Li1  1  0.19  0.15  0.94  1.0
  Li  Li2  1  0.29  0.63  0.25  1.0
  Li  Li3  1  0.61  0.85  0.12  1.0
  Li  Li4  1  0.67  0.61  0.27  1.0
  Li  Li5  1  0.86  0.37  0.49  1.0
  Fe  Fe6  1  0.4  0.18  0.21  1.0
  Fe  Fe7  1  0.44  0.85  0.55  1.0
  Fe  Fe8  1  0.87  0.15  0.35  1.0
  Fe  Fe9  1  0.97  0.82  0.35  1.0
  P  P10  1  0.11  0.04  0.01  1.0
  P  P11  1  0.15  0.03  0.33  1.0
  P  P12  1  0.25  0.95  0.61  1.0
  P  P13  1  0.68  0.05  0.2  1.0
  P  P14  1  0.69  0.96  0.44  1.0
  P  P15  1  0.73  0.97  0.77  1.0
  O  O16  1  0.01  0.45  0.42  1.0
  O  O17  1  0.02  0.5  0.93  1.0
  O  O18  1  0.04  0.52  0.06  1.0
  O  O19  1  0.12  1.0  0.12  1.0
  O  O20  1  0.19  0.17  0.21  1.0
  O  O21  1  0.24  0.57  0.38  1.0
  O  O22  1  0.25  0.61  0.42  1.0
  O  O23  1  0.29  0.16  0.5  1.0
  O  O24  1  0.44  0.07  0.19  1.0
  O  O25  1  0.44  0.55  0.0  1.0
  O  O26  1  0.44  0.44  0.82  1.0
  O  O27  1  0.5  0.8  0.17  1.0
  O  O28  1  0.52  0.66  0.4  1.0
  O  O29  1  0.55  0.0  0.62  1.0
  O  O30  1  0.6  0.5  0.44  1.0
  O  O31  1  0.61  0.48  0.52  1.0
  O  O32  1  0.76  0.83  0.38  1.0
  O  O33  1  0.81  0.43  0.75  1.0
  O  O34  1  0.83  0.39  0.7  1.0
  O  O35  1  0.87  0.93  0.55  1.0
  O  O36  1  0.87  0.84  0.68  1.0
  O  O37  1  0.87  0.56  0.44  1.0
  O  O38  1  0.93  0.2  0.06  1.0
  O  O39  1  0.95  0.34  0.57  1.0

Li Li Li Li Li Li Fe Fe Fe Fe P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O
Li3Fe2(PO4)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(17), one O(20), and one O(24) atom. The Li(1)-O(10) bond length is 2.02 Å. The Li(1)-O(17) bond length is 1.83 Å. The Li(1)-O(20) bond length is 1.97 Å. The Li(1)-O(24) bond length is 1.67 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one P(3) and one P(5) atom. The Li(2)-P(3) bond length is 2.91 Å. The Li(2)-P(5) bond length is 1.68 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one O(15), one O(17), one O(19), and one O(6) atom. The Li(3)-O(15) bond length is 2.42 Å. The Li(3)-O(17) bond length is 1.99 Å. The Li(3)-O(19) bond length is 0.88 Å. The Li(3)-O(6) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one P(2), one O(24), and one O(4) atom. The Li(4)-P(2) bond length is 1.55 Å. The Li(4)-O(24) bond length is 2.04 Å. The Li(4)-O(4) bond length is 1.33 Å. In the fifth Li site, Li(5) is bonded in a water-like geometry to one O(13), one O(19), and one O(23) atom. The Li(5)-O(13) bond length is 2.61 Å. The Li(5)-O(19) bond length is 1.50 Å. The Li(5)-O(23) bond length is 1.38 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one Fe(3), one O(10), one O(16), one O(18), one O(5), and one O(9) atom. The Li(6)-Fe(3) bond length is 1.96 Å. The Li(6)-O(10) bond length is 1.72 Å. The Li(6)-O(16) bond length is 1.77 Å. The Li(6)-O(18) bond length is 1.69 Å. The Li(6)-O(5) bond length is 2.19 Å. The Li(6)-O(9) bond length is 1.72 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one P(3), one O(1), and one O(24) atom. The Fe(1)-P(3) bond length is 2.04 Å. The Fe(1)-O(1) bond length is 2.19 Å. The Fe(1)-O(24) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one P(2) and one O(19) atom. The Fe(2)-P(2) bond length is 1.41 Å. The Fe(2)-O(19) bond length is 1.57 Å. In the third Fe site, Fe(3) is bonded in a 1-coordinate geometry to one Li(6), one P(3), one O(10), one O(2), and one O(9) atom. The Fe(3)-P(3) bond length is 2.05 Å. The Fe(3)-O(10) bond length is 1.90 Å. The Fe(3)-O(2) bond length is 1.31 Å. The Fe(3)-O(9) bond length is 2.03 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one O(15) and one O(22) atom. The Fe(4)-O(15) bond length is 2.33 Å. The Fe(4)-O(22) bond length is 1.01 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a distorted bent 120 degrees geometry to one O(21) and one O(3) atom. The P(1)-O(21) bond length is 1.24 Å. The P(1)-O(3) bond length is 1.57 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one O(22) atom. The P(2)-O(22) bond length is 2.05 Å. In the third P site, P(3) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(3) atom. In the fourth P site, P(4) is bonded in a distorted trigonal non-coplanar geometry to one O(2), one O(7), and one O(8) atom. The P(4)-O(2) bond length is 1.61 Å. The P(4)-O(7) bond length is 2.05 Å. The P(4)-O(8) bond length is 1.88 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one Li(2), one O(12), one O(3), one O(7), and one O(8) atom. The P(5)-O(12) bond length is 1.30 Å. The P(5)-O(3) bond length is 1.14 Å. The P(5)-O(7) bond length is 2.24 Å. The P(5)-O(8) bond length is 2.20 Å. In the sixth P site, P(6) is bonded in a 1-coordinate geometry to one O(1), one O(2), and one O(24) atom. The P(6)-O(1) bond length is 1.49 Å. The P(6)-O(2) bond length is 2.26 Å. The P(6)-O(24) bond length is 1.32 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1), one P(6), one O(24), and one O(8) atom. The O(1)-O(24) bond length is 1.05 Å. The O(1)-O(8) bond length is 1.70 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(3), one P(4), and one P(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one P(1), one P(5), and one O(12) atom. The O(3)-O(12) bond length is 1.24 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(6) and one O(16) atom. The O(5)-O(16) bond length is 0.97 Å. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(3) and one O(14) atom. The O(6)-O(14) bond length is 0.45 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one P(4) and one P(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one P(4), one P(5), and one O(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(6), one Fe(3), and one O(18) atom. The O(9)-O(18) bond length is 0.30 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one O(15) atom. The O(11)-O(15) bond length is 0.79 Å. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one P(5) and one O(3) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one Li(5) and one O(20) atom. The O(13)-O(20) bond length is 1.41 Å. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one O(6) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one O(11) atom. In the sixteenth O site, O(16) is bonded in a distorted water-like geometry to one Li(6) and one O(5) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Li(1) and one Li(3) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one Li(6) and one O(9) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Li(3), one Li(5), and one Fe(2) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Li(1) and one O(13) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Fe(4) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Li(5) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Fe(1), one P(6), and one O(1) atom.