The material described by NaLi2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(23), one O(26), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(25), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(11), one O(12), and one O(9) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(10), one O(11), and one O(12) atom. In the fourth Li site, Li(4) is bonded in a distorted see-saw-like geometry to one O(15), one O(16), one O(21), and one O(27) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(22), and one O(27) atom. In the sixth Li site, Li(6) is bonded to one O(17), one O(18), one O(20), one O(24), and one O(28) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 81°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(27), and one O(4) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(21), one O(22), one O(28), and one O(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(14), one O(16), one O(5), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Li(6)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-56°. In the third P site, P(3) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-50°. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Fe(4)O6 octahedra and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Li(3), and one C(3) atom. In the second O site, O(2) is bonded to one Na(2), one Na(3), one Li(1), and one C(4) atom to form distorted ONa2LiC tetrahedra that share  a cornercorner with one O(7)Na2FeP trigonal pyramid,  a cornercorner with one O(24)NaLiFeC trigonal pyramid, and  an edgeedge with one O(13)Na2FeP tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(2), one Na(3), one Li(8), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(7), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Fe(1), and one P(1) atom to form distorted ONa2FeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(13)Na2FeP tetrahedra, and  a cornercorner with one O(2)Na2LiC tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(2), one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(3), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Na2FeP trigonal pyramid, and  a cornercorner with one O(19)NaLiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Na(2), one Na(3), one Fe(4), and one P(2) atom to form distorted ONa2FeP tetrahedra that share  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Na2FeP trigonal pyramid,  a cornercorner with one O(24)NaLiFeC trigonal pyramid, and  an edgeedge with one O(2)Na2LiC tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(3), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(5), one Fe(1), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Na2FeP trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and  an edgeedge with one O(27)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(6), one Fe(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(4), one Li(6), one Fe(2), and one P(4) atom. In the nineteenth O site, O(19) is bonded to one Na(4), one Li(7), one Fe(3), and one P(3) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(24)NaLiFeC trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(6), one Li(7), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(24)NaLiFeC trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and  an edgeedge with one O(19)NaLiFeP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(4), one Li(4), one Li(8), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Li(5), one Li(8), one Fe(4), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(13)Na2FeP tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra, and  a cornercorner with one O(24)NaLiFeC trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Na(1), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Li(6), one Fe(4), and one C(4) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(13)Na2FeP tetrahedra,  a cornercorner with one O(2)Na2LiC tetrahedra, corners with two equivalent O(28)NaLi2C tetrahedra,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, and  a cornercorner with one O(19)NaLiFeP trigonal pyramid. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Na(4), one Li(1), one Fe(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Li(4), one Li(5), one Li(7), and one C(1) atom to form OLi3C tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and  an edgeedge with one O(16)Li2FeP tetrahedra. In the twenty-eighth O site, O(28) is bonded to one Na(4), one Li(6), one Li(8), and one C(2) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and corners with two equivalent O(24)NaLiFeC trigonal pyramids. is represented by the CIF card [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.694
_cell_length_b   8.657
_cell_length_c   10.094
_cell_angle_alpha   87.716
_cell_angle_beta   89.444
_cell_angle_gamma   89.654
_symmetry_Int_Tables_number   1
_cell_volume   584.498
_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
  Na  Na0  1  0.749  0.917  0.125  1.0
  Na  Na1  1  0.998  0.745  0.874  1.0
  Na  Na2  1  0.500  0.748  0.875  1.0
  Na  Na3  1  0.498  0.256  0.626  1.0
  Li  Li4  1  0.765  0.902  0.616  1.0
  Li  Li5  1  0.968  0.720  0.387  1.0
  Li  Li6  1  0.537  0.718  0.389  1.0
  Li  Li7  1  0.470  0.277  0.112  1.0
  Li  Li8  1  0.032  0.278  0.117  1.0
  Li  Li9  1  0.011  0.269  0.621  1.0
  Li  Li10  1  0.243  0.095  0.374  1.0
  Li  Li11  1  0.237  0.105  0.879  1.0
  Fe  Fe12  1  0.248  0.648  0.120  1.0
  Fe  Fe13  1  0.248  0.649  0.604  1.0
  Fe  Fe14  1  0.757  0.338  0.384  1.0
  Fe  Fe15  1  0.754  0.355  0.894  1.0
  P  P16  1  0.749  0.581  0.153  1.0
  P  P17  1  0.754  0.586  0.638  1.0
  P  P18  1  0.252  0.406  0.354  1.0
  P  P19  1  0.246  0.410  0.861  1.0
  C  C20  1  0.248  0.962  0.134  1.0
  C  C21  1  0.239  0.957  0.637  1.0
  C  C22  1  0.752  0.033  0.374  1.0
  C  C23  1  0.757  0.064  0.846  1.0
  O  O24  1  0.749  0.886  0.355  1.0
  O  O25  1  0.750  0.920  0.816  1.0
  O  O26  1  0.247  0.927  0.010  1.0
  O  O27  1  0.245  0.927  0.513  1.0
  O  O28  1  0.244  0.852  0.226  1.0
  O  O29  1  0.250  0.841  0.725  1.0
  O  O30  1  0.932  0.674  0.101  1.0
  O  O31  1  0.563  0.676  0.107  1.0
  O  O32  1  0.931  0.695  0.594  1.0
  O  O33  1  0.565  0.677  0.589  1.0
  O  O34  1  0.753  0.569  0.308  1.0
  O  O35  1  0.247  0.573  0.406  1.0
  O  O36  1  0.748  0.567  0.792  1.0
  O  O37  1  0.253  0.571  0.922  1.0
  O  O38  1  0.746  0.413  0.102  1.0
  O  O39  1  0.243  0.420  0.199  1.0
  O  O40  1  0.773  0.426  0.578  1.0
  O  O41  1  0.227  0.432  0.707  1.0
  O  O42  1  0.440  0.313  0.396  1.0
  O  O43  1  0.074  0.305  0.408  1.0
  O  O44  1  0.433  0.310  0.898  1.0
  O  O45  1  0.069  0.311  0.919  1.0
  O  O46  1  0.761  0.132  0.273  1.0
  O  O47  1  0.775  0.171  0.753  1.0
  O  O48  1  0.746  0.085  0.492  1.0
  O  O49  1  0.746  0.106  0.968  1.0
  O  O50  1  0.254  0.105  0.169  1.0
  O  O51  1  0.223  0.096  0.679  1.0
[/CIF]
.
The material described by NaLi2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(23), one O(26), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(3), one O(6), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(19), one O(21), one O(24), one O(25), and one O(28) atom. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(25), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(11), one O(12), and one O(9) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(10), one O(11), and one O(12) atom. In the fourth Li site, Li(4) is bonded in a distorted see-saw-like geometry to one O(15), one O(16), one O(21), and one O(27) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(22), and one O(27) atom. In the sixth Li site, Li(6) is bonded to one O(17), one O(18), one O(20), one O(24), and one O(28) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 81°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(27), and one O(4) atom. In the eighth Li site, Li(8) is bonded in a 4-coordinate geometry to one O(21), one O(22), one O(28), and one O(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(14), one O(16), one O(5), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(18), one O(4), one O(6), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(25) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(21), one O(22), one O(24), and one O(26) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Li(6)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-56°. In the third P site, P(3) is bonded to one O(12), one O(16), one O(19), and one O(20) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-50°. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share corners with two equivalent Fe(4)O6 octahedra and  a cornercorner with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Li(2), one Li(3), and one C(3) atom. In the second O site, O(2) is bonded to one Na(2), one Na(3), one Li(1), and one C(4) atom to form distorted ONa2LiC tetrahedra that share  a cornercorner with one O(7)Na2FeP trigonal pyramid,  a cornercorner with one O(24)NaLiFeC trigonal pyramid, and  an edgeedge with one O(13)Na2FeP tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(2), one Na(3), one Li(8), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(7), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Fe(2), and one C(2) atom. In the seventh O site, O(7) is bonded to one Na(1), one Na(2), one Fe(1), and one P(1) atom to form distorted ONa2FeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(13)Na2FeP tetrahedra, and  a cornercorner with one O(2)Na2LiC tetrahedra. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(2), one Li(1), one Li(2), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(3), and one P(1) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Na2FeP trigonal pyramid, and  a cornercorner with one O(19)NaLiFeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded to one Na(2), one Na(3), one Fe(4), and one P(2) atom to form distorted ONa2FeP tetrahedra that share  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Na2FeP trigonal pyramid,  a cornercorner with one O(24)NaLiFeC trigonal pyramid, and  an edgeedge with one O(2)Na2LiC tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(3), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(5), one Fe(1), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Na2FeP trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and  an edgeedge with one O(27)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Li(6), one Fe(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(4), one Li(6), one Fe(2), and one P(4) atom. In the nineteenth O site, O(19) is bonded to one Na(4), one Li(7), one Fe(3), and one P(3) atom to form distorted ONaLiFeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(24)NaLiFeC trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(6), one Li(7), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li2FeP tetrahedra,  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra,  a cornercorner with one O(24)NaLiFeC trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and  an edgeedge with one O(19)NaLiFeP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(4), one Li(4), one Li(8), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded to one Li(5), one Li(8), one Fe(4), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(16)Li2FeP tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(13)Na2FeP tetrahedra,  a cornercorner with one O(28)NaLi2C tetrahedra, and  a cornercorner with one O(24)NaLiFeC trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Na(1), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Na(4), one Li(6), one Fe(4), and one C(4) atom to form distorted ONaLiFeC trigonal pyramids that share  a cornercorner with one O(13)Na2FeP tetrahedra,  a cornercorner with one O(2)Na2LiC tetrahedra, corners with two equivalent O(28)NaLi2C tetrahedra,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, and  a cornercorner with one O(19)NaLiFeP trigonal pyramid. In the twenty-fifth O site, O(25) is bonded in a distorted water-like geometry to one Na(4), one Li(1), one Fe(3), and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(4) atom. In the twenty-seventh O site, O(27) is bonded to one Li(4), one Li(5), one Li(7), and one C(1) atom to form OLi3C tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and  an edgeedge with one O(16)Li2FeP tetrahedra. In the twenty-eighth O site, O(28) is bonded to one Na(4), one Li(6), one Li(8), and one C(2) atom to form distorted ONaLi2C tetrahedra that share  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  a cornercorner with one O(19)NaLiFeP trigonal pyramid, and corners with two equivalent O(24)NaLiFeC trigonal pyramids. is represented by the CIF card [CIF]
data_NaLi2FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.694
_cell_length_b   8.657
_cell_length_c   10.094
_cell_angle_alpha   87.716
_cell_angle_beta   89.444
_cell_angle_gamma   89.654
_symmetry_Int_Tables_number   1
_cell_volume   584.498
_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
  Na  Na0  1  0.749  0.917  0.125  1.0
  Na  Na1  1  0.998  0.745  0.874  1.0
  Na  Na2  1  0.500  0.748  0.875  1.0
  Na  Na3  1  0.498  0.256  0.626  1.0
  Li  Li4  1  0.765  0.902  0.616  1.0
  Li  Li5  1  0.968  0.720  0.387  1.0
  Li  Li6  1  0.537  0.718  0.389  1.0
  Li  Li7  1  0.470  0.277  0.112  1.0
  Li  Li8  1  0.032  0.278  0.117  1.0
  Li  Li9  1  0.011  0.269  0.621  1.0
  Li  Li10  1  0.243  0.095  0.374  1.0
  Li  Li11  1  0.237  0.105  0.879  1.0
  Fe  Fe12  1  0.248  0.648  0.120  1.0
  Fe  Fe13  1  0.248  0.649  0.604  1.0
  Fe  Fe14  1  0.757  0.338  0.384  1.0
  Fe  Fe15  1  0.754  0.355  0.894  1.0
  P  P16  1  0.749  0.581  0.153  1.0
  P  P17  1  0.754  0.586  0.638  1.0
  P  P18  1  0.252  0.406  0.354  1.0
  P  P19  1  0.246  0.410  0.861  1.0
  C  C20  1  0.248  0.962  0.134  1.0
  C  C21  1  0.239  0.957  0.637  1.0
  C  C22  1  0.752  0.033  0.374  1.0
  C  C23  1  0.757  0.064  0.846  1.0
  O  O24  1  0.749  0.886  0.355  1.0
  O  O25  1  0.750  0.920  0.816  1.0
  O  O26  1  0.247  0.927  0.010  1.0
  O  O27  1  0.245  0.927  0.513  1.0
  O  O28  1  0.244  0.852  0.226  1.0
  O  O29  1  0.250  0.841  0.725  1.0
  O  O30  1  0.932  0.674  0.101  1.0
  O  O31  1  0.563  0.676  0.107  1.0
  O  O32  1  0.931  0.695  0.594  1.0
  O  O33  1  0.565  0.677  0.589  1.0
  O  O34  1  0.753  0.569  0.308  1.0
  O  O35  1  0.247  0.573  0.406  1.0
  O  O36  1  0.748  0.567  0.792  1.0
  O  O37  1  0.253  0.571  0.922  1.0
  O  O38  1  0.746  0.413  0.102  1.0
  O  O39  1  0.243  0.420  0.199  1.0
  O  O40  1  0.773  0.426  0.578  1.0
  O  O41  1  0.227  0.432  0.707  1.0
  O  O42  1  0.440  0.313  0.396  1.0
  O  O43  1  0.074  0.305  0.408  1.0
  O  O44  1  0.433  0.310  0.898  1.0
  O  O45  1  0.069  0.311  0.919  1.0
  O  O46  1  0.761  0.132  0.273  1.0
  O  O47  1  0.775  0.171  0.753  1.0
  O  O48  1  0.746  0.085  0.492  1.0
  O  O49  1  0.746  0.106  0.968  1.0
  O  O50  1  0.254  0.105  0.169  1.0
  O  O51  1  0.223  0.096  0.679  1.0
[/CIF]
.