The material described by LiCu3(CO3)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(6)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(9)O4 tetrahedra and edges with two equivalent Li(2)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(18), two equivalent O(22), and two equivalent O(24) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(8)O4 tetrahedra, and edges with two equivalent Li(3)O5 square pyramids. There are nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(2), one O(6), one O(7), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(10), one O(6), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(14), one O(8), and two equivalent O(15) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), and two equivalent O(16) atoms. In the fifth Cu site, Cu(5) is bonded to one O(12), one O(21), and two equivalent O(18) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(3)O5 square pyramids and corners with two equivalent Cu(5)O4 tetrahedra. In the sixth Cu site, Cu(6) is bonded to one O(23), one O(9), and two equivalent O(17) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(6)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. In the seventh Cu site, Cu(7) is bonded in a 4-coordinate geometry to one O(1), one O(24), and two equivalent O(19) atoms. In the eighth Cu site, Cu(8) is bonded to one O(22), one O(3), and two equivalent O(26) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(3)O5 square pyramids and corners with two equivalent Cu(8)O4 tetrahedra. In the ninth Cu site, Cu(9) is bonded to one O(20), one O(25), and two equivalent O(27) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(2)O5 square pyramids and corners with two equivalent Cu(9)O4 tetrahedra. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(13), one O(25), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(4) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(19) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(1), one O(20), and one O(8) atom. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cu(7) and one C(8) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(8) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one C(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(2) atom. In the seventh O site, O(7) is bonded to two equivalent Li(1), one Cu(1), and one C(2) atom to form a mixture of distorted edge and corner-sharing OLi2CuC tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Cu(3), and one C(8) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(10)Li2CuC tetrahedra, corners with two equivalent O(8)Li2CuC tetrahedra, corners with two equivalent O(27)LiCu2C tetrahedra, and  an edgeedge with one O(10)Li2CuC tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Li(1), one Cu(6), and one C(3) atom to form a mixture of distorted edge and corner-sharing OLi2CuC tetrahedra. In the tenth O site, O(10) is bonded to two equivalent Li(2), one Cu(2), and one C(4) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(10)Li2CuC tetrahedra, corners with two equivalent O(8)Li2CuC tetrahedra, corners with two equivalent O(27)LiCu2C tetrahedra, and  an edgeedge with one O(8)Li2CuC tetrahedra. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to two equivalent Cu(4) and one C(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to two equivalent Cu(6) and one C(5) atom. In the eighteenth O site, O(18) is bonded to one Li(3), two equivalent Cu(5), and one C(6) atom to form distorted OLiCu2C tetrahedra that share corners with two equivalent O(22)Li2CuC tetrahedra, corners with two equivalent O(24)Li2CuC tetrahedra, and corners with two equivalent O(18)LiCu2C tetrahedra. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to two equivalent Cu(7) and one C(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Cu(9) and one C(8) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(7) atom. In the twenty-second O site, O(22) is bonded to two equivalent Li(3), one Cu(8), and one C(7) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(22)Li2CuC tetrahedra, corners with two equivalent O(24)Li2CuC tetrahedra, corners with two equivalent O(18)LiCu2C tetrahedra, and  an edgeedge with one O(24)Li2CuC tetrahedra. In the twenty-third O site, O(23) is bonded in a distorted water-like geometry to one Cu(6) and one C(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(3), one Cu(7), and one C(1) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(22)Li2CuC tetrahedra, corners with two equivalent O(24)Li2CuC tetrahedra, corners with two equivalent O(18)LiCu2C tetrahedra, and  an edgeedge with one O(22)Li2CuC tetrahedra. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Cu(9) and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to two equivalent Cu(8) and one C(9) atom. In the twenty-seventh O site, O(27) is bonded to one Li(2), two equivalent Cu(9), and one C(9) atom to form distorted OLiCu2C tetrahedra that share corners with two equivalent O(10)Li2CuC tetrahedra, corners with two equivalent O(8)Li2CuC tetrahedra, and corners with two equivalent O(27)LiCu2C tetrahedra. is represented by the CIF card [CIF]
data_LiCu3(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.253
_cell_length_b   14.003
_cell_length_c   14.142
_cell_angle_alpha   60.514
_cell_angle_beta   88.662
_cell_angle_gamma   88.842
_symmetry_Int_Tables_number   1
_cell_volume   560.516
_cell_formula_units_Z   3
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  0.552  0.890  0.550  1.0
  Li  Li1  1  0.510  0.219  0.879  1.0
  Li  Li2  1  0.488  0.549  0.203  1.0
  Cu  Cu3  1  0.072  0.772  0.774  1.0
  Cu  Cu4  1  0.014  0.459  0.783  1.0
  Cu  Cu5  1  0.007  0.091  0.783  1.0
  Cu  Cu6  1  0.935  0.751  0.446  1.0
  Cu  Cu7  1  0.970  0.463  0.442  1.0
  Cu  Cu8  1  0.064  0.121  0.458  1.0
  Cu  Cu9  1  0.955  0.792  0.113  1.0
  Cu  Cu10  1  0.978  0.419  0.109  1.0
  Cu  Cu11  1  0.977  0.117  0.116  1.0
  C  C12  1  0.002  0.662  0.001  1.0
  C  C13  1  0.003  0.671  0.664  1.0
  C  C14  1  0.014  0.989  0.346  1.0
  C  C15  1  0.992  0.331  0.678  1.0
  C  C16  1  0.523  0.006  0.665  1.0
  C  C17  1  0.474  0.666  0.319  1.0
  C  C18  1  0.992  0.340  0.330  1.0
  C  C19  1  0.010  0.007  0.997  1.0
  C  C20  1  0.507  0.324  0.000  1.0
  O  O21  1  0.018  0.928  0.975  1.0
  O  O22  1  0.059  0.754  0.915  1.0
  O  O23  1  0.976  0.573  0.997  1.0
  O  O24  1  0.541  0.906  0.683  1.0
  O  O25  1  0.503  0.404  0.902  1.0
  O  O26  1  0.031  0.605  0.767  1.0
  O  O27  1  0.050  0.776  0.632  1.0
  O  O28  1  0.018  0.108  0.914  1.0
  O  O29  1  0.036  0.986  0.442  1.0
  O  O30  1  0.027  0.326  0.774  1.0
  O  O31  1  0.929  0.637  0.599  1.0
  O  O32  1  0.983  0.426  0.592  1.0
  O  O33  1  0.916  0.903  0.342  1.0
  O  O34  1  0.963  0.243  0.672  1.0
  O  O35  1  0.524  0.027  0.745  1.0
  O  O36  1  0.452  0.682  0.400  1.0
  O  O37  1  0.507  0.086  0.565  1.0
  O  O38  1  0.479  0.564  0.336  1.0
  O  O39  1  0.486  0.746  0.219  1.0
  O  O40  1  0.992  0.989  0.095  1.0
  O  O41  1  0.004  0.335  0.423  1.0
  O  O42  1  0.993  0.437  0.240  1.0
  O  O43  1  0.979  0.254  0.320  1.0
  O  O44  1  0.971  0.658  0.096  1.0
  O  O45  1  0.089  0.080  0.261  1.0
  O  O46  1  0.501  0.341  0.083  1.0
  O  O47  1  0.516  0.222  0.019  1.0
[/CIF]
.
The material described by LiCu3(CO3)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Cu(6)O4 tetrahedra and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(9)O4 tetrahedra and edges with two equivalent Li(2)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(18), two equivalent O(22), and two equivalent O(24) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Cu(5)O4 tetrahedra, corners with two equivalent Cu(8)O4 tetrahedra, and edges with two equivalent Li(3)O5 square pyramids. There are nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one O(2), one O(6), one O(7), and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(10), one O(6), and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(14), one O(8), and two equivalent O(15) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), and two equivalent O(16) atoms. In the fifth Cu site, Cu(5) is bonded to one O(12), one O(21), and two equivalent O(18) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(3)O5 square pyramids and corners with two equivalent Cu(5)O4 tetrahedra. In the sixth Cu site, Cu(6) is bonded to one O(23), one O(9), and two equivalent O(17) atoms to form distorted CuO4 tetrahedra that share corners with two equivalent Cu(6)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. In the seventh Cu site, Cu(7) is bonded in a 4-coordinate geometry to one O(1), one O(24), and two equivalent O(19) atoms. In the eighth Cu site, Cu(8) is bonded to one O(22), one O(3), and two equivalent O(26) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(3)O5 square pyramids and corners with two equivalent Cu(8)O4 tetrahedra. In the ninth Cu site, Cu(9) is bonded to one O(20), one O(25), and two equivalent O(27) atoms to form CuO4 tetrahedra that share corners with two equivalent Li(2)O5 square pyramids and corners with two equivalent Cu(9)O4 tetrahedra. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(13), one O(25), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(4) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(19) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(1), one O(20), and one O(8) atom. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Cu(7) and one C(8) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(8) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cu(1), and one C(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(2) atom. In the seventh O site, O(7) is bonded to two equivalent Li(1), one Cu(1), and one C(2) atom to form a mixture of distorted edge and corner-sharing OLi2CuC tetrahedra. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Cu(3), and one C(8) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(10)Li2CuC tetrahedra, corners with two equivalent O(8)Li2CuC tetrahedra, corners with two equivalent O(27)LiCu2C tetrahedra, and  an edgeedge with one O(10)Li2CuC tetrahedra. In the ninth O site, O(9) is bonded to two equivalent Li(1), one Cu(6), and one C(3) atom to form a mixture of distorted edge and corner-sharing OLi2CuC tetrahedra. In the tenth O site, O(10) is bonded to two equivalent Li(2), one Cu(2), and one C(4) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(10)Li2CuC tetrahedra, corners with two equivalent O(8)Li2CuC tetrahedra, corners with two equivalent O(27)LiCu2C tetrahedra, and  an edgeedge with one O(8)Li2CuC tetrahedra. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to two equivalent Cu(4) and one C(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to two equivalent Cu(6) and one C(5) atom. In the eighteenth O site, O(18) is bonded to one Li(3), two equivalent Cu(5), and one C(6) atom to form distorted OLiCu2C tetrahedra that share corners with two equivalent O(22)Li2CuC tetrahedra, corners with two equivalent O(24)Li2CuC tetrahedra, and corners with two equivalent O(18)LiCu2C tetrahedra. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to two equivalent Cu(7) and one C(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Cu(9) and one C(8) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(7) atom. In the twenty-second O site, O(22) is bonded to two equivalent Li(3), one Cu(8), and one C(7) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(22)Li2CuC tetrahedra, corners with two equivalent O(24)Li2CuC tetrahedra, corners with two equivalent O(18)LiCu2C tetrahedra, and  an edgeedge with one O(24)Li2CuC tetrahedra. In the twenty-third O site, O(23) is bonded in a distorted water-like geometry to one Cu(6) and one C(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(3), one Cu(7), and one C(1) atom to form distorted OLi2CuC tetrahedra that share corners with two equivalent O(22)Li2CuC tetrahedra, corners with two equivalent O(24)Li2CuC tetrahedra, corners with two equivalent O(18)LiCu2C tetrahedra, and  an edgeedge with one O(22)Li2CuC tetrahedra. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Cu(9) and one C(3) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to two equivalent Cu(8) and one C(9) atom. In the twenty-seventh O site, O(27) is bonded to one Li(2), two equivalent Cu(9), and one C(9) atom to form distorted OLiCu2C tetrahedra that share corners with two equivalent O(10)Li2CuC tetrahedra, corners with two equivalent O(8)Li2CuC tetrahedra, and corners with two equivalent O(27)LiCu2C tetrahedra. is represented by the CIF card [CIF]
data_LiCu3(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.253
_cell_length_b   14.003
_cell_length_c   14.142
_cell_angle_alpha   60.514
_cell_angle_beta   88.662
_cell_angle_gamma   88.842
_symmetry_Int_Tables_number   1
_cell_volume   560.516
_cell_formula_units_Z   3
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  0.552  0.890  0.550  1.0
  Li  Li1  1  0.510  0.219  0.879  1.0
  Li  Li2  1  0.488  0.549  0.203  1.0
  Cu  Cu3  1  0.072  0.772  0.774  1.0
  Cu  Cu4  1  0.014  0.459  0.783  1.0
  Cu  Cu5  1  0.007  0.091  0.783  1.0
  Cu  Cu6  1  0.935  0.751  0.446  1.0
  Cu  Cu7  1  0.970  0.463  0.442  1.0
  Cu  Cu8  1  0.064  0.121  0.458  1.0
  Cu  Cu9  1  0.955  0.792  0.113  1.0
  Cu  Cu10  1  0.978  0.419  0.109  1.0
  Cu  Cu11  1  0.977  0.117  0.116  1.0
  C  C12  1  0.002  0.662  0.001  1.0
  C  C13  1  0.003  0.671  0.664  1.0
  C  C14  1  0.014  0.989  0.346  1.0
  C  C15  1  0.992  0.331  0.678  1.0
  C  C16  1  0.523  0.006  0.665  1.0
  C  C17  1  0.474  0.666  0.319  1.0
  C  C18  1  0.992  0.340  0.330  1.0
  C  C19  1  0.010  0.007  0.997  1.0
  C  C20  1  0.507  0.324  0.000  1.0
  O  O21  1  0.018  0.928  0.975  1.0
  O  O22  1  0.059  0.754  0.915  1.0
  O  O23  1  0.976  0.573  0.997  1.0
  O  O24  1  0.541  0.906  0.683  1.0
  O  O25  1  0.503  0.404  0.902  1.0
  O  O26  1  0.031  0.605  0.767  1.0
  O  O27  1  0.050  0.776  0.632  1.0
  O  O28  1  0.018  0.108  0.914  1.0
  O  O29  1  0.036  0.986  0.442  1.0
  O  O30  1  0.027  0.326  0.774  1.0
  O  O31  1  0.929  0.637  0.599  1.0
  O  O32  1  0.983  0.426  0.592  1.0
  O  O33  1  0.916  0.903  0.342  1.0
  O  O34  1  0.963  0.243  0.672  1.0
  O  O35  1  0.524  0.027  0.745  1.0
  O  O36  1  0.452  0.682  0.400  1.0
  O  O37  1  0.507  0.086  0.565  1.0
  O  O38  1  0.479  0.564  0.336  1.0
  O  O39  1  0.486  0.746  0.219  1.0
  O  O40  1  0.992  0.989  0.095  1.0
  O  O41  1  0.004  0.335  0.423  1.0
  O  O42  1  0.993  0.437  0.240  1.0
  O  O43  1  0.979  0.254  0.320  1.0
  O  O44  1  0.971  0.658  0.096  1.0
  O  O45  1  0.089  0.080  0.261  1.0
  O  O46  1  0.501  0.341  0.083  1.0
  O  O47  1  0.516  0.222  0.019  1.0
[/CIF]
.