data_NaLi5Fe2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   8.57
_cell_length_c   10.12
_cell_angle_alpha   85.83
_cell_angle_beta   89.92
_cell_angle_gamma   89.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi5Fe2P2(CO7)2
_chemical_formula_sum   'Na2 Li10 Fe4 P4 C4 O28'
_cell_volume   564.96
_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
  Na  Na0  1  0.37  0.65  0.75  1.0
  Na  Na1  1  0.31  0.66  0.34  1.0
  Li  Li2  1  0.12  0.87  0.23  1.0
  Li  Li3  1  0.16  0.28  0.32  1.0
  Li  Li4  1  0.48  0.47  0.81  1.0
  Li  Li5  1  0.48  0.84  0.85  1.0
  Li  Li6  1  0.48  0.88  0.82  1.0
  Li  Li7  1  0.19  0.42  0.27  1.0
  Li  Li8  1  0.19  0.46  0.24  1.0
  Li  Li9  1  0.19  0.83  0.28  1.0
  Li  Li10  1  0.52  0.02  0.77  1.0
  Li  Li11  1  0.56  0.43  0.86  1.0
  Fe  Fe12  1  0.7  0.76  0.05  1.0
  Fe  Fe13  1  0.69  0.09  0.14  1.0
  Fe  Fe14  1  0.98  0.21  0.95  1.0
  Fe  Fe15  1  0.98  0.54  0.04  1.0
  P  P16  1  0.99  0.15  0.43  1.0
  P  P17  1  0.02  0.53  0.52  1.0
  P  P18  1  0.66  0.78  0.57  1.0
  P  P19  1  0.68  0.15  0.66  1.0
  C  C20  1  0.74  0.39  0.43  1.0
  C  C21  1  0.7  0.69  0.53  1.0
  C  C22  1  0.98  0.61  0.56  1.0
  C  C23  1  0.94  0.92  0.66  1.0
  O  O24  1  0.2  0.93  0.24  1.0
  O  O25  1  1.0  0.22  0.38  1.0
  O  O26  1  0.73  0.95  0.21  1.0
  O  O27  1  0.76  0.3  0.29  1.0
  O  O28  1  0.67  0.52  0.41  1.0
  O  O29  1  0.73  0.8  0.48  1.0
  O  O30  1  0.19  0.97  0.84  1.0
  O  O31  1  0.75  0.99  0.0  1.0
  O  O32  1  0.18  0.45  1.0  1.0
  O  O33  1  0.73  0.27  0.05  1.0
  O  O34  1  0.11  0.11  0.98  1.0
  O  O35  1  0.55  0.2  0.15  1.0
  O  O36  1  0.04  0.47  0.08  1.0
  O  O37  1  0.74  0.61  0.18  1.0
  O  O38  1  0.93  0.7  0.91  1.0
  O  O39  1  0.63  0.83  0.01  1.0
  O  O40  1  0.13  0.1  0.94  1.0
  O  O41  1  0.56  0.19  0.1  1.0
  O  O42  1  0.94  0.04  0.03  1.0
  O  O43  1  0.5  0.86  0.09  1.0
  O  O44  1  0.93  0.31  0.09  1.0
  O  O45  1  0.49  0.33  0.25  1.0
  O  O46  1  0.95  0.5  0.6  1.0
  O  O47  1  0.01  0.78  0.68  1.0
  O  O48  1  0.91  0.0  0.8  1.0
  O  O49  1  0.94  0.36  0.88  1.0
  O  O50  1  0.68  0.08  0.71  1.0
  O  O51  1  0.47  0.38  0.84  1.0

data_NaLi5Fe2P2(CO7)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.54
_cell_length_b   8.57
_cell_length_c   10.12
_cell_angle_alpha   85.83
_cell_angle_beta   89.92
_cell_angle_gamma   89.17
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaLi5Fe2P2(CO7)2
_chemical_formula_sum   'Na2 Li10 Fe4 P4 C4 O28'
_cell_volume   564.96
_cell_formula_units_Z   2
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
  Na  Na0  2  0.03  0.5  0.71  1.0
  Li  Li1  2  0.14  0.69  0.81  1.0
  Li  Li2  2  0.15  0.32  0.77  1.0
  Li  Li3  2  0.15  0.73  0.78  1.0
  Li  Li4  2  0.18  0.87  0.73  1.0
  Li  Li5  2  0.22  0.28  0.82  1.0
  Fe  Fe6  2  0.35  0.94  0.1  1.0
  Fe  Fe7  2  0.36  0.61  0.0  1.0
  P  P8  2  0.32  0.62  0.53  1.0
  P  P9  2  0.34  0.0  0.61  1.0
  C  C10  2  0.36  0.54  0.48  1.0
  C  C11  2  0.4  0.23  0.38  1.0
  O  O12  2  0.13  0.22  0.8  1.0
  O  O13  2  0.15  0.18  0.21  1.0
  O  O14  2  0.16  0.7  0.04  1.0
  O  O15  2  0.21  0.05  0.1  1.0
  O  O16  2  0.22  0.04  0.06  1.0
  O  O17  2  0.3  0.68  0.96  1.0
  O  O18  2  0.33  0.37  0.36  1.0
  O  O19  2  0.34  0.93  0.66  1.0
  O  O20  2  0.39  0.65  0.44  1.0
  O  O21  2  0.39  0.79  0.16  1.0
  O  O22  2  0.39  0.11  0.01  1.0
  O  O23  2  0.41  0.46  0.14  1.0
  O  O24  2  0.41  0.84  0.96  1.0
  O  O25  2  0.42  0.15  0.25  1.0

Na Na 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
Na Na 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 0 4 o o o 1 9 o o o 2 9 o o o 2 24 o o o 3 25 - o o 3 7 o o o 4 51 o o o 4 11 o o o 5 6 o o o 6 10 o + o 6 30 o o o 7 8 o o o 7 45 o o o 9 24 o o o 10 50 o o o 11 51 o o o 12 39 o o o 12 37 o o o 12 38 o o - 13 41 o o o 13 35 o o o 13 26 o - o 14 49 o o o 14 40 + o o 14 34 + o o 15 36 + o o 15 37 o o o 15 38 o o - 16 25 o o o 17 46 - o o 17 22 - o o 18 21 o o o 18 29 o o o 19 50 o o o 20 28 o o o 20 27 o o o 21 29 o o o 22 46 o o o 23 47 + o o 23 48 o + o 25 27 o o o 27 45 o o o 30 48 - + o 30 40 o + o 30 34 o + o 31 39 o o o 31 42 o + o 32 36 o o + 33 41 o o o 33 35 o o o 33 44 o o o 34 40 o o o 34 42 - o + 35 41 o o o 35 45 o o o 36 44 - o o 39 43 o o o 40 42 - o + 41 45 o o o 48 50 o o o 
NaLi5Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one P(2), and one O(5) atom. The Na(1)-Li(3) bond length is 1.75 Å. The Na(1)-Li(4) bond length is 2.18 Å. The Na(1)-P(2) bond length is 2.78 Å. The Na(1)-O(5) bond length is 2.67 Å. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(1) and one O(10) atom. The Li(1)-O(1) bond length is 0.76 Å. The Li(1)-O(10) bond length is 2.59 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Li(5), one O(2), and one O(7) atom. The Li(2)-Li(5) bond length is 1.24 Å. The Li(2)-O(2) bond length is 1.35 Å. The Li(2)-O(7) bond length is 2.28 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Na(1) and one O(1) atom. The Li(3)-O(1) bond length is 0.88 Å. In the fourth Li site, Li(4) is bonded in a bent 120 degrees geometry to one Na(1), one Li(5), one O(13), and one O(7) atom. The Li(4)-Li(5) bond length is 0.45 Å. The Li(4)-O(13) bond length is 1.86 Å. The Li(4)-O(7) bond length is 2.20 Å. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(4), and one O(7) atom. The Li(5)-O(7) bond length is 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one O(13), one O(9), and two equivalent O(14) atoms. The Fe(1)-O(13) bond length is 0.81 Å. The Fe(1)-O(9) bond length is 1.59 Å. There is one shorter (1.85 Å) and one longer (2.18 Å) Fe(1)-O(14) bond length. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one O(11), one O(3), one O(8), and two equivalent O(10) atoms. The Fe(2)-O(11) bond length is 1.22 Å. The Fe(2)-O(3) bond length is 1.39 Å. The Fe(2)-O(8) bond length is 1.73 Å. There is one shorter (1.71 Å) and one longer (2.03 Å) Fe(2)-O(10) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded in a water-like geometry to one O(4) and one O(5) atom. The C(1)-O(4) bond length is 1.63 Å. The C(1)-O(5) bond length is 1.26 Å. In the second C site, C(2) is bonded in a 2-coordinate geometry to one P(2), one O(5), and one O(6) atom. The C(2)-P(2) bond length is 0.90 Å. The C(2)-O(5) bond length is 1.97 Å. The C(2)-O(6) bond length is 1.00 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one O(2) atom. The P(1)-O(2) bond length is 0.77 Å. In the second P site, P(2) is bonded in a 2-coordinate geometry to one Na(1), one C(2), and one O(6) atom. The P(2)-O(6) bond length is 1.01 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one Li(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Fe(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(1) and one O(7) atom. The O(4)-O(7) bond length is 1.84 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one C(1), and one C(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one C(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one O(12), and one O(4) atom. The O(7)-O(12) bond length is 1.65 Å. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one Fe(2) and one O(10) atom. The O(8)-O(10) bond length is 1.38 Å. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Fe(1) and one O(13) atom. The O(9)-O(13) bond length is 1.23 Å. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Fe(2), one O(11), and one O(8) atom. The O(10)-O(11) bond length is 1.38 Å. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Fe(2), one O(10), and one O(12) atom. The O(11)-O(12) bond length is 0.46 Å. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one O(11) and one O(7) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(4), one Fe(1), and one O(9) atom. In the fourteenth O site, O(14) is bonded in a distorted L-shaped geometry to two equivalent Fe(1) atoms.