The material described by Li3CoCPO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to 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 Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-88°. 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 Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 70-85°. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. 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 Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Co(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 88°. 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 Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Co(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 65-88°. 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 Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Co(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 67-85°. 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 Co(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Co(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 87°. 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 Co sites. In the first Co site, Co(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 Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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(5)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 Co(2)O6 octahedra, corners with two equivalent Co(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 44-63°. 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 Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-61°. 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 Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(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 45-62°. 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 Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, 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 45-47°. 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 Co(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Co(1), and one C(4) atom to form OLi2CoC tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid, corners with two equivalent O(9)Li2CoP trigonal pyramids, and  an edgeedge with one O(14)LiCo2P 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)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2CoP tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Co(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 Co(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Co(2), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP tetrahedra, corners with two equivalent O(13)Li2CoP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid,  an edgeedge with one O(11)Li2CoP 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 Co(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Co(2), and one P(1) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP tetrahedra, corners with two equivalent O(3)Li2CoC tetrahedra, corners with two equivalent O(14)LiCo2P tetrahedra,  a cornercorner with one O(17)Li2CoP trigonal pyramid,  a cornercorner with one O(7)Li2CoP trigonal pyramid, and  an edgeedge with one O(11)Li2CoP 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)Li2CoP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  an edgeedge with one O(12)Li2CoP trigonal pyramid, and  an edgeedge with one O(7)Li2CoP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Co(2), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(3)Li2CoC tetrahedra,  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra,  a cornercorner with one O(19)Li2CoP trigonal pyramid,  a cornercorner with one O(20)Li2CoP trigonal pyramid,  an edgeedge with one O(7)Li2CoP trigonal pyramid, and  an edgeedge with one O(9)Li2CoP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Co(1), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(3)Li2CoC tetrahedra,  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2CoP trigonal pyramid,  a cornercorner with one O(22)Li2CoP 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 Co(4), and one P(2) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(19)Li2CoP trigonal pyramid,  a cornercorner with one O(21)Li2CoP trigonal pyramid, corners with two equivalent O(18)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP 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 Co(1), one Co(3), and one P(1) atom to form distorted OLiCo2P tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(20)Li2CoP trigonal pyramid,  a cornercorner with one O(22)Li2CoP trigonal pyramid, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(9)Li2CoP trigonal pyramids, and  an edgeedge with one O(3)Li2CoC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one Co(2), and one P(3) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(17)Li2CoP trigonal pyramid,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  a cornercorner with one O(7)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid, corners with two equivalent O(11)Li2CoP trigonal pyramids, corners with two equivalent O(19)Li2CoP trigonal pyramids, corners with two equivalent O(20)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2CoP trigonal pyramids, corners with two equivalent O(21)Li2CoP trigonal pyramids, corners with two equivalent O(22)Li2CoP 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 Co(3), and one P(1) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP 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)LiCo2P tetrahedra,  a cornercorner with one O(9)Li2CoP trigonal pyramid,  an edgeedge with one O(20)Li2CoP trigonal pyramid, and  an edgeedge with one O(22)Li2CoP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Co(4), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP 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)Li2CoP tetrahedra,  a cornercorner with one O(7)Li2CoP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2CoP trigonal pyramid, and  an edgeedge with one O(21)Li2CoP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one Co(4), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(21)Li2CoP trigonal pyramid,  an edgeedge with one O(18)Li2CoP trigonal pyramid, and  an edgeedge with one O(20)Li2CoP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one Co(3), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(22)Li2CoP trigonal pyramid,  an edgeedge with one O(17)Li2CoP trigonal pyramid, and  an edgeedge with one O(19)Li2CoP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one Co(4), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(19)Li2CoP trigonal pyramid,  an edgeedge with one O(18)Li2CoP trigonal pyramid, and  an edgeedge with one O(22)Li2CoP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(7), one Co(3), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(20)Li2CoP trigonal pyramid,  an edgeedge with one O(17)Li2CoP trigonal pyramid, and  an edgeedge with one O(21)Li2CoP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Co(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 Co(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)Li2CoP trigonal pyramid,  a cornercorner with one O(18)Li2CoP trigonal pyramid, corners with two equivalent O(21)Li2CoP trigonal pyramids, corners with two equivalent O(22)Li2CoP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Co(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one Co(4), and one C(3) atom. is represented by the CIF card [CIF]
data_Li3CoPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   8.441
_cell_length_c   12.922
_cell_angle_alpha   90.309
_cell_angle_beta   90.052
_cell_angle_gamma   94.943
_symmetry_Int_Tables_number   1
_cell_volume   540.864
_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  0.098  0.125  1.0
  Li  Li1  1  0.232  0.101  0.629  1.0
  Li  Li2  1  0.752  0.279  0.515  1.0
  Li  Li3  1  0.748  0.273  0.248  1.0
  Li  Li4  1  0.765  0.281  0.740  1.0
  Li  Li5  1  0.221  0.348  0.869  1.0
  Li  Li6  1  0.245  0.719  0.982  1.0
  Li  Li7  1  0.247  0.721  0.264  1.0
  Li  Li8  1  0.250  0.725  0.493  1.0
  Li  Li9  1  0.249  0.720  0.763  1.0
  Li  Li10  1  0.766  0.902  0.378  1.0
  Li  Li11  1  0.766  0.901  0.871  1.0
  Co  Co12  1  0.754  0.261  0.997  1.0
  Co  Co13  1  0.209  0.332  0.376  1.0
  Co  Co14  1  0.793  0.666  0.124  1.0
  Co  Co15  1  0.792  0.667  0.626  1.0
  P  P16  1  0.273  0.413  0.124  1.0
  P  P17  1  0.277  0.412  0.626  1.0
  P  P18  1  0.720  0.587  0.374  1.0
  P  P19  1  0.715  0.586  0.877  1.0
  C  C20  1  0.298  0.037  0.373  1.0
  C  C21  1  0.295  0.040  0.881  1.0
  C  C22  1  0.703  0.962  0.625  1.0
  C  C23  1  0.705  0.963  0.123  1.0
  O  O24  1  0.047  0.071  0.882  1.0
  O  O25  1  0.051  0.073  0.374  1.0
  O  O26  1  0.644  0.112  0.118  1.0
  O  O27  1  0.638  0.107  0.625  1.0
  O  O28  1  0.489  0.154  0.371  1.0
  O  O29  1  0.487  0.157  0.885  1.0
  O  O30  1  0.173  0.308  0.530  1.0
  O  O31  1  0.157  0.310  0.031  1.0
  O  O32  1  0.179  0.310  0.219  1.0
  O  O33  1  0.176  0.310  0.718  1.0
  O  O34  1  0.826  0.420  0.374  1.0
  O  O35  1  0.822  0.419  0.876  1.0
  O  O36  1  0.593  0.433  0.624  1.0
  O  O37  1  0.589  0.428  0.117  1.0
  O  O38  1  0.406  0.567  0.374  1.0
  O  O39  1  0.405  0.572  0.877  1.0
  O  O40  1  0.177  0.581  0.127  1.0
  O  O41  1  0.172  0.579  0.624  1.0
  O  O42  1  0.825  0.692  0.468  1.0
  O  O43  1  0.824  0.690  0.280  1.0
  O  O44  1  0.828  0.688  0.783  1.0
  O  O45  1  0.828  0.691  0.970  1.0
  O  O46  1  0.512  0.851  0.126  1.0
  O  O47  1  0.514  0.843  0.625  1.0
  O  O48  1  0.361  0.891  0.375  1.0
  O  O49  1  0.362  0.894  0.875  1.0
  O  O50  1  0.951  0.929  0.126  1.0
  O  O51  1  0.951  0.927  0.625  1.0
[/CIF]
.
The material described by Li3CoCPO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to 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 Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-88°. 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 Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 70-85°. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(13), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. 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 Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Co(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 88°. 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 Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Co(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 65-88°. 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 Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Co(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 67-85°. 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 Co(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Co(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 87°. 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 Co sites. In the first Co site, Co(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 Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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 Co site, Co(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 CoO6 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(5)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 Co(2)O6 octahedra, corners with two equivalent Co(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 44-63°. 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 Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-61°. 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 Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(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 45-62°. 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 Co(3)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, 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 45-47°. 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 Co(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one Co(1), and one C(4) atom to form OLi2CoC tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid, corners with two equivalent O(9)Li2CoP trigonal pyramids, and  an edgeedge with one O(14)LiCo2P 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)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid, corners with two equivalent O(7)Li2CoP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2CoP tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Co(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 Co(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Co(2), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP tetrahedra, corners with two equivalent O(13)Li2CoP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid,  an edgeedge with one O(11)Li2CoP 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 Co(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one Co(2), and one P(1) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP tetrahedra, corners with two equivalent O(3)Li2CoC tetrahedra, corners with two equivalent O(14)LiCo2P tetrahedra,  a cornercorner with one O(17)Li2CoP trigonal pyramid,  a cornercorner with one O(7)Li2CoP trigonal pyramid, and  an edgeedge with one O(11)Li2CoP 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)Li2CoP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  an edgeedge with one O(12)Li2CoP trigonal pyramid, and  an edgeedge with one O(7)Li2CoP trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Co(2), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(3)Li2CoC tetrahedra,  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra,  a cornercorner with one O(19)Li2CoP trigonal pyramid,  a cornercorner with one O(20)Li2CoP trigonal pyramid,  an edgeedge with one O(7)Li2CoP trigonal pyramid, and  an edgeedge with one O(9)Li2CoP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one Co(1), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(3)Li2CoC tetrahedra,  a cornercorner with one O(13)Li2CoP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2CoP trigonal pyramid,  a cornercorner with one O(22)Li2CoP 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 Co(4), and one P(2) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(19)Li2CoP trigonal pyramid,  a cornercorner with one O(21)Li2CoP trigonal pyramid, corners with two equivalent O(18)Li2CoP trigonal pyramids, corners with two equivalent O(7)Li2CoP 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 Co(1), one Co(3), and one P(1) atom to form distorted OLiCo2P tetrahedra that share  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(20)Li2CoP trigonal pyramid,  a cornercorner with one O(22)Li2CoP trigonal pyramid, corners with two equivalent O(17)Li2CoP trigonal pyramids, corners with two equivalent O(9)Li2CoP trigonal pyramids, and  an edgeedge with one O(3)Li2CoC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one Co(2), and one P(3) atom to form distorted OLi2CoP tetrahedra that share  a cornercorner with one O(17)Li2CoP trigonal pyramid,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  a cornercorner with one O(7)Li2CoP trigonal pyramid,  a cornercorner with one O(9)Li2CoP trigonal pyramid, corners with two equivalent O(11)Li2CoP trigonal pyramids, corners with two equivalent O(19)Li2CoP trigonal pyramids, corners with two equivalent O(20)Li2CoP 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)Li2CoP trigonal pyramid,  a cornercorner with one O(18)Li2CoP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2CoP trigonal pyramids, corners with two equivalent O(21)Li2CoP trigonal pyramids, corners with two equivalent O(22)Li2CoP 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 Co(3), and one P(1) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP 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)LiCo2P tetrahedra,  a cornercorner with one O(9)Li2CoP trigonal pyramid,  an edgeedge with one O(20)Li2CoP trigonal pyramid, and  an edgeedge with one O(22)Li2CoP trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Co(4), and one P(2) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(15)Li2CoP 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)Li2CoP tetrahedra,  a cornercorner with one O(7)Li2CoP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2CoP trigonal pyramid, and  an edgeedge with one O(21)Li2CoP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one Co(4), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(21)Li2CoP trigonal pyramid,  an edgeedge with one O(18)Li2CoP trigonal pyramid, and  an edgeedge with one O(20)Li2CoP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one Co(3), and one P(3) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(15)Li2CoP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(11)Li2CoP trigonal pyramid,  a cornercorner with one O(22)Li2CoP trigonal pyramid,  an edgeedge with one O(17)Li2CoP trigonal pyramid, and  an edgeedge with one O(19)Li2CoP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one Co(4), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(13)Li2CoP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(19)Li2CoP trigonal pyramid,  an edgeedge with one O(18)Li2CoP trigonal pyramid, and  an edgeedge with one O(22)Li2CoP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(7), one Co(3), and one P(4) atom to form distorted OLi2CoP trigonal pyramids that share  a cornercorner with one O(14)LiCo2P tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2CoP trigonal pyramid,  a cornercorner with one O(20)Li2CoP trigonal pyramid,  an edgeedge with one O(17)Li2CoP trigonal pyramid, and  an edgeedge with one O(21)Li2CoP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Co(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 Co(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)Li2CoP trigonal pyramid,  a cornercorner with one O(18)Li2CoP trigonal pyramid, corners with two equivalent O(21)Li2CoP trigonal pyramids, corners with two equivalent O(22)Li2CoP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Co(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one Co(4), and one C(3) atom. is represented by the CIF card [CIF]
data_Li3CoPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   8.441
_cell_length_c   12.922
_cell_angle_alpha   90.309
_cell_angle_beta   90.052
_cell_angle_gamma   94.943
_symmetry_Int_Tables_number   1
_cell_volume   540.864
_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  0.098  0.125  1.0
  Li  Li1  1  0.232  0.101  0.629  1.0
  Li  Li2  1  0.752  0.279  0.515  1.0
  Li  Li3  1  0.748  0.273  0.248  1.0
  Li  Li4  1  0.765  0.281  0.740  1.0
  Li  Li5  1  0.221  0.348  0.869  1.0
  Li  Li6  1  0.245  0.719  0.982  1.0
  Li  Li7  1  0.247  0.721  0.264  1.0
  Li  Li8  1  0.250  0.725  0.493  1.0
  Li  Li9  1  0.249  0.720  0.763  1.0
  Li  Li10  1  0.766  0.902  0.378  1.0
  Li  Li11  1  0.766  0.901  0.871  1.0
  Co  Co12  1  0.754  0.261  0.997  1.0
  Co  Co13  1  0.209  0.332  0.376  1.0
  Co  Co14  1  0.793  0.666  0.124  1.0
  Co  Co15  1  0.792  0.667  0.626  1.0
  P  P16  1  0.273  0.413  0.124  1.0
  P  P17  1  0.277  0.412  0.626  1.0
  P  P18  1  0.720  0.587  0.374  1.0
  P  P19  1  0.715  0.586  0.877  1.0
  C  C20  1  0.298  0.037  0.373  1.0
  C  C21  1  0.295  0.040  0.881  1.0
  C  C22  1  0.703  0.962  0.625  1.0
  C  C23  1  0.705  0.963  0.123  1.0
  O  O24  1  0.047  0.071  0.882  1.0
  O  O25  1  0.051  0.073  0.374  1.0
  O  O26  1  0.644  0.112  0.118  1.0
  O  O27  1  0.638  0.107  0.625  1.0
  O  O28  1  0.489  0.154  0.371  1.0
  O  O29  1  0.487  0.157  0.885  1.0
  O  O30  1  0.173  0.308  0.530  1.0
  O  O31  1  0.157  0.310  0.031  1.0
  O  O32  1  0.179  0.310  0.219  1.0
  O  O33  1  0.176  0.310  0.718  1.0
  O  O34  1  0.826  0.420  0.374  1.0
  O  O35  1  0.822  0.419  0.876  1.0
  O  O36  1  0.593  0.433  0.624  1.0
  O  O37  1  0.589  0.428  0.117  1.0
  O  O38  1  0.406  0.567  0.374  1.0
  O  O39  1  0.405  0.572  0.877  1.0
  O  O40  1  0.177  0.581  0.127  1.0
  O  O41  1  0.172  0.579  0.624  1.0
  O  O42  1  0.825  0.692  0.468  1.0
  O  O43  1  0.824  0.690  0.280  1.0
  O  O44  1  0.828  0.688  0.783  1.0
  O  O45  1  0.828  0.691  0.970  1.0
  O  O46  1  0.512  0.851  0.126  1.0
  O  O47  1  0.514  0.843  0.625  1.0
  O  O48  1  0.361  0.891  0.375  1.0
  O  O49  1  0.362  0.894  0.875  1.0
  O  O50  1  0.951  0.929  0.126  1.0
  O  O51  1  0.951  0.927  0.625  1.0
[/CIF]
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