data_Li3FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   6.44
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   95.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FePCO7
_chemical_formula_sum   'Li12 Fe4 P4 C4 O28'
_cell_volume   538.09
_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  0.36  0.61  0.77  1.0
  Li  Li1  1  0.93  0.61  0.64  1.0
  Li  Li2  1  0.03  0.09  0.15  1.0
  Li  Li3  1  0.6  0.13  0.01  1.0
  Li  Li4  1  0.21  0.79  0.81  1.0
  Li  Li5  1  0.78  0.87  0.68  1.0
  Li  Li6  1  0.94  0.57  0.06  1.0
  Li  Li7  1  0.51  0.65  0.93  1.0
  Li  Li8  1  0.12  0.31  0.72  1.0
  Li  Li9  1  0.69  0.35  0.59  1.0
  Li  Li10  1  0.79  0.83  0.1  1.0
  Li  Li11  1  0.36  0.83  0.97  1.0
  Fe  Fe12  1  0.18  0.22  0.25  1.0
  Fe  Fe13  1  0.75  0.44  0.12  1.0
  Fe  Fe14  1  0.97  0.0  0.62  1.0
  Fe  Fe15  1  0.54  0.22  0.49  1.0
  P  P16  1  0.77  0.62  0.51  1.0
  P  P17  1  0.34  0.6  0.38  1.0
  P  P18  1  0.38  0.84  0.36  1.0
  P  P19  1  0.95  0.82  0.23  1.0
  C  C20  1  0.92  0.81  0.42  1.0
  C  C21  1  0.5  0.86  0.29  1.0
  C  C22  1  0.22  0.59  0.45  1.0
  C  C23  1  0.8  0.63  0.32  1.0
  O  O24  1  0.57  0.87  0.64  1.0
  O  O25  1  0.52  0.63  0.79  1.0
  O  O26  1  0.14  0.79  0.51  1.0
  O  O27  1  0.05  0.7  0.46  1.0
  O  O28  1  0.09  0.59  0.65  1.0
  O  O29  1  0.62  0.96  0.33  1.0
  O  O30  1  0.54  0.38  0.07  1.0
  O  O31  1  0.59  0.83  0.01  1.0
  O  O32  1  0.16  0.39  0.88  1.0
  O  O33  1  0.11  0.85  0.94  1.0
  O  O34  1  0.86  0.86  0.89  1.0
  O  O35  1  0.8  0.59  0.94  1.0
  O  O36  1  0.43  0.8  0.76  1.0
  O  O37  1  0.37  0.63  0.81  1.0
  O  O38  1  0.35  0.81  0.92  1.0
  O  O39  1  0.29  0.64  0.98  1.0
  O  O40  1  0.92  0.85  0.79  1.0
  O  O41  1  0.86  0.58  0.84  1.0
  O  O42  1  0.56  0.05  0.86  1.0
  O  O43  1  0.61  0.6  0.8  1.0
  O  O44  1  0.13  0.61  0.73  1.0
  O  O45  1  0.18  0.07  0.66  1.0
  O  O46  1  0.1  0.48  0.41  1.0
  O  O47  1  0.63  0.85  0.08  1.0
  O  O48  1  0.67  0.74  0.28  1.0
  O  O49  1  0.58  0.65  0.23  1.0
  O  O50  1  0.2  0.81  0.95  1.0
  O  O51  1  0.15  0.57  0.1  1.0

data_Li3FePCO7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.44
_cell_length_b   8.58
_cell_length_c   9.78
_cell_angle_alpha   95.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li3FePCO7
_chemical_formula_sum   'Li12 Fe4 P4 C4 O28'
_cell_volume   538.09
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.35  0.94  1.0
  Li  Li1  2  0.11  0.5  0.1  1.0
  Li  Li2  2  0.11  0.93  0.23  1.0
  Li  Li3  2  0.15  0.92  0.81  1.0
  Li  Li4  2  0.37  0.17  0.28  1.0
  Li  Li5  2  0.41  0.74  0.15  1.0
  Fe  Fe6  2  0.28  0.11  0.75  1.0
  Fe  Fe7  2  0.5  0.68  0.62  1.0
  P  P8  2  0.1  0.09  0.36  1.0
  P  P9  2  0.12  0.52  0.49  1.0
  C  C10  2  0.09  0.06  0.55  1.0
  C  C11  2  0.13  0.64  0.42  1.0
  O  O12  2  0.02  0.81  0.41  1.0
  O  O13  2  0.07  0.28  0.64  1.0
  O  O14  2  0.08  0.57  0.89  1.0
  O  O15  2  0.09  0.34  0.08  1.0
  O  O16  2  0.09  0.49  0.06  1.0
  O  O17  2  0.11  0.73  0.14  1.0
  O  O18  2  0.12  0.25  0.07  1.0
  O  O19  2  0.13  0.06  0.92  1.0
  O  O20  2  0.13  0.77  0.21  1.0
  O  O21  2  0.14  1.0  0.02  1.0
  O  O22  2  0.15  0.71  0.77  1.0
  O  O23  2  0.24  0.76  0.46  1.0
  O  O24  2  0.33  0.7  0.99  1.0
  O  O25  2  0.35  0.32  0.8  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Fe Fe Fe Fe P P P P C C C C O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Li3FeCO3PO4 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(13), one O(14), and one O(8) atom. The Li(1)-O(13) bond length is 1.32 Å. The Li(1)-O(14) bond length is 0.48 Å. The Li(1)-O(8) bond length is 1.96 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one P(1), one O(11), and one O(5) atom. The Li(2)-P(1) bond length is 1.80 Å. The Li(2)-O(11) bond length is 2.19 Å. The Li(2)-O(5) bond length is 1.38 Å. In the third Li site, Li(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. The Li(3)-Fe(1) bond length is 1.85 Å. The Li(3)-P(1) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(5), one O(7), one O(8), and one O(9) atom. The Li(4)-O(5) bond length is 1.92 Å. The Li(4)-O(7) bond length is 1.77 Å. The Li(4)-O(8) bond length is 1.92 Å. The Li(4)-O(9) bond length is 1.58 Å. In the fifth Li site, Li(5) is bonded in a 7-coordinate geometry to one O(10), one O(13), one O(2), one O(7), one O(8), and two equivalent O(14) atoms. The Li(5)-O(10) bond length is 1.70 Å. The Li(5)-O(13) bond length is 1.98 Å. The Li(5)-O(2) bond length is 1.45 Å. The Li(5)-O(7) bond length is 2.24 Å. The Li(5)-O(8) bond length is 1.51 Å. There is one shorter (1.58 Å) and one longer (1.77 Å) Li(5)-O(14) bond length. In the sixth Li site, Li(6) is bonded in a 2-coordinate geometry to one P(1), one O(1), and one O(12) atom. The Li(6)-P(1) bond length is 2.28 Å. The Li(6)-O(1) bond length is 1.84 Å. The Li(6)-O(12) bond length is 1.58 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Li(3), one O(1), and one O(6) atom. The Fe(1)-O(1) bond length is 2.68 Å. The Fe(1)-O(6) bond length is 2.42 Å. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one O(3) and one O(7) atom. The Fe(2)-O(3) bond length is 2.31 Å. The Fe(2)-O(7) bond length is 1.91 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to two equivalent P(1) and one O(4) atom. There is one shorter (1.85 Å) and one longer (2.05 Å) C(1)-P(1) bond length. The C(1)-O(4) bond length is 1.29 Å. In the second C site, C(2) is bonded in a 4-coordinate geometry to one P(2), one O(3), one O(4), and one O(6) atom. The C(2)-P(2) bond length is 1.29 Å. The C(2)-O(3) bond length is 1.63 Å. The C(2)-O(4) bond length is 1.67 Å. The C(2)-O(6) bond length is 1.29 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(6), and two equivalent C(1) atoms. In the second P site, P(2) is bonded in a distorted single-bond geometry to one C(2) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(6) and one Fe(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(5) and one O(10) atom. The O(2)-O(10) bond length is 0.81 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(2), one C(2), and one O(4) atom. The O(3)-O(4) bond length is 1.03 Å. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one O(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(2), one Li(4), and one O(8) atom. The O(5)-O(8) bond length is 0.81 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Fe(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Li(5), and one O(5) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Li(4) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Li(5) and one O(2) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Li(2) and one O(12) atom. The O(11)-O(12) bond length is 1.14 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Li(6) and one O(11) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Li(1) and one Li(5) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Li(1) and two equivalent Li(5) atoms.