The compound described by Li3FeCO3PO4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(23), one O(27), one O(3), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 65-89°. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(3), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 68-88°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(4), and one O(6) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(6), and one O(8) atom. In the seventh Li site, Li(7) is bonded to one O(16), one O(17), one O(22), one O(23), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 91°. In the eighth Li site, Li(8) is bonded to one O(15), one O(17), one O(20), one O(23), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 64-89°. In the ninth Li site, Li(9) is bonded to one O(15), one O(18), one O(19), one O(24), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 67-88°. In the tenth Li site, Li(10) is bonded to one O(16), one O(18), one O(21), one O(24), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 89°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(20), and one O(25) atom. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(26) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(3), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(11), one O(15), one O(2), one O(5), one O(7), and one O(9) 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,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(14), one O(17), one O(20), one O(22), one O(23), and one O(27) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(18), one O(19), one O(21), one O(24), and one O(28) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)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(2), one O(25), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(24), one O(28), and one O(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(23), one O(27), and one O(3) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(17), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-65°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(18), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-63°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-64°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(10)O5 trigonal bipyramids, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Li(6), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(11), one Fe(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Fe(1), and one C(4) atom to form distorted OLi2FeC tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid, corners with two equivalent O(9)Li2FeP trigonal pyramids, and  an edgeedge with one O(14)LiFe2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), and one C(3) atom to form OLi3C tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2FeP tetrahedra. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one Fe(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid,  an edgeedge with one O(11)Li2FeP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Fe(2), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(3)Li2FeC tetrahedra, corners with two equivalent O(14)LiFe2P tetrahedra,  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Li2FeP trigonal pyramid, and  an edgeedge with one O(11)Li2FeP trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(6), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  an edgeedge with one O(12)Li2FeP trigonal pyramid, and  an edgeedge with one O(7)Li2FeP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Fe(2), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(3)Li2FeC tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  an edgeedge with one O(7)Li2FeP trigonal pyramid, and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Fe(1), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(3)Li2FeC tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(5), one Fe(4), and one P(2) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(21)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), one Fe(1), one Fe(3), and one P(1) atom to form distorted OLiFe2P tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(9)Li2FeP trigonal pyramids, and  an edgeedge with one O(3)Li2FeC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one Fe(2), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(19)Li2FeP trigonal pyramids, corners with two equivalent O(20)Li2FeP trigonal pyramids, and  an edgeedge with one O(25)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(7), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2FeP trigonal pyramids, corners with two equivalent O(21)Li2FeP trigonal pyramids, corners with two equivalent O(22)Li2FeP trigonal pyramids, and  an edgeedge with one O(26)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(7), one Li(8), one Fe(3), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(14)LiFe2P tetrahedra,  a cornercorner with one O(9)Li2FeP trigonal pyramid,  an edgeedge with one O(20)Li2FeP trigonal pyramid, and  an edgeedge with one O(22)Li2FeP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Fe(4), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2FeP trigonal pyramid, and  an edgeedge with one O(21)Li2FeP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one Fe(4), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(21)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  an edgeedge with one O(17)Li2FeP trigonal pyramid, and  an edgeedge with one O(19)Li2FeP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one Fe(4), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(22)Li2FeP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(7), one Fe(3), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  an edgeedge with one O(17)Li2FeP trigonal pyramid, and  an edgeedge with one O(21)Li2FeP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Li(1), one Li(7), one Li(8), one Fe(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(10), one Li(9), one Fe(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded to one Li(11), one Li(8), one Li(9), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-sixth O site, O(26) is bonded to one Li(10), one Li(12), one Li(7), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2FeP trigonal pyramid, corners with two equivalent O(21)Li2FeP trigonal pyramids, corners with two equivalent O(22)Li2FeP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(4), and one C(3) atom. is represented by the CIF file [CIF]
data_Li3FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.970
_cell_length_b   8.521
_cell_length_c   13.032
_cell_angle_alpha   90.688
_cell_angle_beta   90.384
_cell_angle_gamma   95.037
_symmetry_Int_Tables_number   1
_cell_volume   549.670
_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  0.235  0.095  0.128  1.0
  Li  Li1  1  0.234  0.101  0.629  1.0
  Li  Li2  1  0.746  0.275  0.513  1.0
  Li  Li3  1  0.749  0.273  0.246  1.0
  Li  Li4  1  0.765  0.281  0.739  1.0
  Li  Li5  1  0.221  0.351  0.868  1.0
  Li  Li6  1  0.249  0.720  0.983  1.0
  Li  Li7  1  0.249  0.722  0.264  1.0
  Li  Li8  1  0.248  0.725  0.490  1.0
  Li  Li9  1  0.245  0.720  0.764  1.0
  Li  Li10  1  0.766  0.903  0.378  1.0
  Li  Li11  1  0.767  0.899  0.871  1.0
  Fe  Fe12  1  0.753  0.261  0.994  1.0
  Fe  Fe13  1  0.212  0.334  0.376  1.0
  Fe  Fe14  1  0.788  0.665  0.124  1.0
  Fe  Fe15  1  0.782  0.662  0.625  1.0
  P  P16  1  0.276  0.410  0.124  1.0
  P  P17  1  0.277  0.410  0.626  1.0
  P  P18  1  0.719  0.589  0.374  1.0
  P  P19  1  0.716  0.588  0.875  1.0
  C  C20  1  0.302  0.035  0.374  1.0
  C  C21  1  0.294  0.040  0.882  1.0
  C  C22  1  0.703  0.964  0.625  1.0
  C  C23  1  0.700  0.965  0.125  1.0
  O  O24  1  0.046  0.070  0.881  1.0
  O  O25  1  0.055  0.071  0.373  1.0
  O  O26  1  0.641  0.112  0.122  1.0
  O  O27  1  0.639  0.109  0.626  1.0
  O  O28  1  0.497  0.149  0.375  1.0
  O  O29  1  0.487  0.155  0.886  1.0
  O  O30  1  0.168  0.309  0.531  1.0
  O  O31  1  0.161  0.309  0.031  1.0
  O  O32  1  0.179  0.309  0.218  1.0
  O  O33  1  0.177  0.310  0.718  1.0
  O  O34  1  0.818  0.423  0.373  1.0
  O  O35  1  0.822  0.423  0.872  1.0
  O  O36  1  0.594  0.429  0.624  1.0
  O  O37  1  0.594  0.423  0.119  1.0
  O  O38  1  0.404  0.572  0.373  1.0
  O  O39  1  0.405  0.573  0.876  1.0
  O  O40  1  0.184  0.578  0.127  1.0
  O  O41  1  0.179  0.578  0.625  1.0
  O  O42  1  0.830  0.693  0.466  1.0
  O  O43  1  0.824  0.689  0.280  1.0
  O  O44  1  0.828  0.691  0.784  1.0
  O  O45  1  0.831  0.689  0.970  1.0
  O  O46  1  0.504  0.854  0.126  1.0
  O  O47  1  0.514  0.848  0.624  1.0
  O  O48  1  0.361  0.889  0.375  1.0
  O  O49  1  0.362  0.896  0.875  1.0
  O  O50  1  0.946  0.930  0.126  1.0
  O  O51  1  0.952  0.931  0.626  1.0
[/CIF]
.
The compound described by Li3FeCO3PO4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(23), one O(27), one O(3), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 65-89°. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(3), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 68-88°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(13), one O(4), and one O(6) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(6), and one O(8) atom. In the seventh Li site, Li(7) is bonded to one O(16), one O(17), one O(22), one O(23), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 91°. In the eighth Li site, Li(8) is bonded to one O(15), one O(17), one O(20), one O(23), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 64-89°. In the ninth Li site, Li(9) is bonded to one O(15), one O(18), one O(19), one O(24), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 67-88°. In the tenth Li site, Li(10) is bonded to one O(16), one O(18), one O(21), one O(24), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 89°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(20), and one O(25) atom. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(26) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(3), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(11), one O(15), one O(2), one O(5), one O(7), and one O(9) 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,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(14), one O(17), one O(20), one O(22), one O(23), and one O(27) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(18), one O(19), one O(21), one O(24), and one O(28) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)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(2), one O(25), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(24), one O(28), and one O(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(23), one O(27), and one O(3) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(17), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-65°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(18), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-63°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-64°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(10)O5 trigonal bipyramids, and corners with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 47-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Li(6), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(11), one Fe(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Fe(1), and one C(4) atom to form distorted OLi2FeC tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid, corners with two equivalent O(9)Li2FeP trigonal pyramids, and  an edgeedge with one O(14)LiFe2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), and one C(3) atom to form OLi3C tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2FeP tetrahedra. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one Fe(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid,  an edgeedge with one O(11)Li2FeP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Fe(2), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra, corners with two equivalent O(3)Li2FeC tetrahedra, corners with two equivalent O(14)LiFe2P tetrahedra,  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Li2FeP trigonal pyramid, and  an edgeedge with one O(11)Li2FeP trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(6), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  an edgeedge with one O(12)Li2FeP trigonal pyramid, and  an edgeedge with one O(7)Li2FeP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Fe(2), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(3)Li2FeC tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  an edgeedge with one O(7)Li2FeP trigonal pyramid, and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Fe(1), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(3)Li2FeC tetrahedra,  a cornercorner with one O(13)Li2FeP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(5), one Fe(4), and one P(2) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(21)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, corners with two equivalent O(7)Li2FeP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), one Fe(1), one Fe(3), and one P(1) atom to form distorted OLiFe2P tetrahedra that share  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid, corners with two equivalent O(17)Li2FeP trigonal pyramids, corners with two equivalent O(9)Li2FeP trigonal pyramids, and  an edgeedge with one O(3)Li2FeC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one Fe(2), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, corners with two equivalent O(11)Li2FeP trigonal pyramids, corners with two equivalent O(19)Li2FeP trigonal pyramids, corners with two equivalent O(20)Li2FeP trigonal pyramids, and  an edgeedge with one O(25)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(7), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2FeP trigonal pyramids, corners with two equivalent O(21)Li2FeP trigonal pyramids, corners with two equivalent O(22)Li2FeP trigonal pyramids, and  an edgeedge with one O(26)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(7), one Li(8), one Fe(3), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(14)LiFe2P tetrahedra,  a cornercorner with one O(9)Li2FeP trigonal pyramid,  an edgeedge with one O(20)Li2FeP trigonal pyramid, and  an edgeedge with one O(22)Li2FeP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Fe(4), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2FeP tetrahedra,  a cornercorner with one O(7)Li2FeP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2FeP trigonal pyramid, and  an edgeedge with one O(21)Li2FeP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one Fe(4), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(21)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(15)Li2FeP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2FeP trigonal pyramid,  a cornercorner with one O(22)Li2FeP trigonal pyramid,  an edgeedge with one O(17)Li2FeP trigonal pyramid, and  an edgeedge with one O(19)Li2FeP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one Fe(4), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(13)Li2FeP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(22)Li2FeP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(7), one Fe(3), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(14)LiFe2P tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  an edgeedge with one O(17)Li2FeP trigonal pyramid, and  an edgeedge with one O(21)Li2FeP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Li(1), one Li(7), one Li(8), one Fe(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(10), one Li(9), one Fe(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded to one Li(11), one Li(8), one Li(9), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-sixth O site, O(26) is bonded to one Li(10), one Li(12), one Li(7), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a cornercorner with one O(18)Li2FeP trigonal pyramid, corners with two equivalent O(21)Li2FeP trigonal pyramids, corners with two equivalent O(22)Li2FeP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Fe(4), and one C(3) atom. is represented by the CIF file [CIF]
data_Li3FePCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.970
_cell_length_b   8.521
_cell_length_c   13.032
_cell_angle_alpha   90.688
_cell_angle_beta   90.384
_cell_angle_gamma   95.037
_symmetry_Int_Tables_number   1
_cell_volume   549.670
_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  0.235  0.095  0.128  1.0
  Li  Li1  1  0.234  0.101  0.629  1.0
  Li  Li2  1  0.746  0.275  0.513  1.0
  Li  Li3  1  0.749  0.273  0.246  1.0
  Li  Li4  1  0.765  0.281  0.739  1.0
  Li  Li5  1  0.221  0.351  0.868  1.0
  Li  Li6  1  0.249  0.720  0.983  1.0
  Li  Li7  1  0.249  0.722  0.264  1.0
  Li  Li8  1  0.248  0.725  0.490  1.0
  Li  Li9  1  0.245  0.720  0.764  1.0
  Li  Li10  1  0.766  0.903  0.378  1.0
  Li  Li11  1  0.767  0.899  0.871  1.0
  Fe  Fe12  1  0.753  0.261  0.994  1.0
  Fe  Fe13  1  0.212  0.334  0.376  1.0
  Fe  Fe14  1  0.788  0.665  0.124  1.0
  Fe  Fe15  1  0.782  0.662  0.625  1.0
  P  P16  1  0.276  0.410  0.124  1.0
  P  P17  1  0.277  0.410  0.626  1.0
  P  P18  1  0.719  0.589  0.374  1.0
  P  P19  1  0.716  0.588  0.875  1.0
  C  C20  1  0.302  0.035  0.374  1.0
  C  C21  1  0.294  0.040  0.882  1.0
  C  C22  1  0.703  0.964  0.625  1.0
  C  C23  1  0.700  0.965  0.125  1.0
  O  O24  1  0.046  0.070  0.881  1.0
  O  O25  1  0.055  0.071  0.373  1.0
  O  O26  1  0.641  0.112  0.122  1.0
  O  O27  1  0.639  0.109  0.626  1.0
  O  O28  1  0.497  0.149  0.375  1.0
  O  O29  1  0.487  0.155  0.886  1.0
  O  O30  1  0.168  0.309  0.531  1.0
  O  O31  1  0.161  0.309  0.031  1.0
  O  O32  1  0.179  0.309  0.218  1.0
  O  O33  1  0.177  0.310  0.718  1.0
  O  O34  1  0.818  0.423  0.373  1.0
  O  O35  1  0.822  0.423  0.872  1.0
  O  O36  1  0.594  0.429  0.624  1.0
  O  O37  1  0.594  0.423  0.119  1.0
  O  O38  1  0.404  0.572  0.373  1.0
  O  O39  1  0.405  0.573  0.876  1.0
  O  O40  1  0.184  0.578  0.127  1.0
  O  O41  1  0.179  0.578  0.625  1.0
  O  O42  1  0.830  0.693  0.466  1.0
  O  O43  1  0.824  0.689  0.280  1.0
  O  O44  1  0.828  0.691  0.784  1.0
  O  O45  1  0.831  0.689  0.970  1.0
  O  O46  1  0.504  0.854  0.126  1.0
  O  O47  1  0.514  0.848  0.624  1.0
  O  O48  1  0.361  0.889  0.375  1.0
  O  O49  1  0.362  0.896  0.875  1.0
  O  O50  1  0.946  0.930  0.126  1.0
  O  O51  1  0.952  0.931  0.626  1.0
[/CIF]
.